commit c39caee8981f37c027258e71ccca287916a4c581 Author: Adamo Date: Wed Dec 23 17:12:07 2020 -0500 Init and final. diff --git a/README.md b/README.md new file mode 100755 index 0000000..3898030 --- /dev/null +++ b/README.md @@ -0,0 +1,118 @@ +Library Created for the Materials Simulations Laboratory, University of South Florida + +Otho Ulrich, coder + + +Structure: + +msl/scripts -- contains BASH scripts that comprise the functionality of the library +msl/bin -- contains binary files to be called by scripts +msl/code -- ontains source code for some binaries +msl/materials -- contains structure inputs from other students +msl/potentials -- contains potential files used by LAMMPS +msl/notes -- notes taken throughout the project + +Maintaining these directories as provided is important for most of the scripts +to work properly. + + + + + +# Available Scripts +The usage of each script and an in-depth explanation is available at the +beginning of each file. To see the usage of a script, type + +head + +Or open the file in a text editor, where you can view the in-depth explanation. + + +# Programs +Two primary programs exist + +[1] +msl/scripts/populate_units_from_bicrystal_samples.sh + + This program takes structures such as those generated by Kien, applies +periodic boundary conditions and relaxes the samples and boxes, thus creating +unit cells for the defective graphene lattice. Read the script file itself for +more info. The scripts used by this program are + +msl/scripts/bicrystal/stage1.sh +msl/scripts/bicrystal/stage2.sh +msl/scripts/bicrystal/stage3.sh + +These scripts in turn use some scripts from + +msl/analysis/ + +and maybe a few others. + + +[2] +msl/scripts/conduct_biaxial_stress_test_on_unit_bicrystals.sh + +This script is meant to take the bicrystal units from the previous script, +then conduct the hydrostatic biaxial strain on those samples, and produce +the stress-strain curves using a number of scripts under the directories + +msl/strain +msl/analysis + +However, the coordinate transformations -- both those written by me and those +developed by Dr. Oleynik -- have yet to work properly. In other words, this +program is still under development. Fix it if you can! + + + +# Submission Scripts +There are submissions scripts in msl/scripts/circe and msl/scripts/cluster. +These are mainly for internal use by other scripts, specifically scripts +that make submissions to these systems. + +msl/scripts/run contain scripts that are closely related to cluster submissions. +These scripts either make submissions or are called within submissions, depending +on the needs of the program. + + + +# LAMMPS scripts +There are a number of LAMMPS input script templates in msl/scripts/lammps. +These are often called ".in" by other students in the MSL. I used +the extension .lmp for clarity, instead. These templates are used by other +scripts that submit LAMMPS runs. + +msl/scripts/manip contains scripts for manipulating LAMMPS atomic data input +files. + + + + +# Other Scripts +Several scripts exist to convert file types, under msl/scripts/conv + +I believe these are pretty self-explanatory. + + +There are BASH function libraries under /msl/scripts/func. These exist to +perform operations on different types of files, mostly parsing information. +They are well-commented and will hopefully be of use to anyone writing +programs to manipulate the files in question. + +There is a JMOL script under msl/scripts/jmol for creating an animation in JMOL. + +msl/scripts/util contains utility scripts, such as updating the script library on +the cluster, or cleaning directories of temporary files. + +msl/scripts/xmgrace contains batch scripts that can be used by xmgrace to produce +pre-defined graphs. + + + + + + + + + diff --git a/abstract b/abstract new file mode 100644 index 0000000..a6fcfc2 --- /dev/null +++ b/abstract @@ -0,0 +1,13 @@ +2. Abstract + +Molecular Dynamics of Bicrystalline Graphene to Determine Fracture Strength + +Otho Ulrich1, Joseph Gonzalez2, Kien Cong Nguyen2, Ivan Oleynik2 + + +In its pristine form, graphene is one of the strongest materials measured, and possesses a wide range of technologically appealing characteristics. Several recent experiments have explored the mechanical properties of graphene which contains grains, which seem to show contradictory results. To explore the atomic structure of grain boundaries in graphene, we employ a complex of computational approaches. Unit cells of the crystal structure of graphene bicrystals with grain misorientations of differing angles are generated by applying a conjugate gradient method with periodic boundary conditions using the SEDREBO potential for carbon-carbon interaction. Structures are classified by formation energy and atomic coordination, and identification of physically viable samples is achieved using these statistics. The defective regions constituting the grain boundaries are defined using the atomic energy distribution. Formation energies of any viable structures are normalized according to cell height and compared by indexing misorientation angles. Lack of a functional relationship between misorientation angle and formation energy indicates a greater complexity in the mechanisms of the grain boundaries. + + + + +n its pristine form, graphene is one of the strongest materials measured, and possesses a wide range of technologically appealing characteristics. Several recent experiments have explored the mechanical properties of graphene which contains grains, which seem to show contradictory results. In this work, we utilize classical molecular dynamics to investigate the response of bicrystalline graphene subjected to uniaxial and biaxial stress. Atomic-scale modeling of the material elucidate trends in the strength of the material as a function of misorientation angle and provide clues into the mechanism responsible for the strengthening of the grain boundaries. We also show the validity of the results is highly dependent on the potential chosen to describe the carbon-carbon interactions. This is achieved by comparing the three most commonly used potentials with our own potential developed previously. \ No newline at end of file diff --git a/aps_submission b/aps_submission new file mode 100644 index 0000000..d1c6e87 --- /dev/null +++ b/aps_submission @@ -0,0 +1,23 @@ +Scheduling Confirmation + +The abstract you submitted (Abstract Log Number MAR15-2014-004980): + +Atomic Structure of Grain Boundaries in Graphene + +has been accepted and scheduled for: + +Session D4: Undergraduate Research/Society of Physics Students II. + +Your session is on Monday, March 2, 2015 at 2:30pm in Room: Mayor Cockrell Room 004. + +Your abstract will be presented from 4:06pm to 4:18pm. + +Questions +If you have any comments/questions regarding the scheduling of your abstract, PLEASE +NOTIFY the APS Meetings Department via e-mail at abs-help@aps.org NO LATER THAN FRIDAY, +JANUARY 16, 2015, BY 5:00 PM EST. If you are requesting a session change, please make +sure you look at the online program and give us several possible alternate sessions you +think would be appropriate for your abstract. REQUESTS FOR CHANGES WILL NOT BE ACCEPTED +AFTER THIS DATE. All comments must be sent to abs-help@aps.org + +Do you plan to attend the meeting? diff --git a/bin/atomeye b/bin/atomeye new file mode 100755 index 0000000..daa7d6e Binary files /dev/null and b/bin/atomeye differ diff --git a/bin/gen_bicrystal b/bin/gen_bicrystal new file mode 100755 index 0000000..ed27cc9 Binary files /dev/null and b/bin/gen_bicrystal differ diff --git a/bin/gen_polycrystal b/bin/gen_polycrystal new file mode 100755 index 0000000..4607422 Binary files /dev/null and b/bin/gen_polycrystal differ diff --git a/bin/lammps_dump_input b/bin/lammps_dump_input new file mode 100755 index 0000000..bc6ffa7 Binary files /dev/null and b/bin/lammps_dump_input differ diff --git a/bin/lmp_circe-mkl b/bin/lmp_circe-mkl new file mode 100755 index 0000000..d327ccc Binary files /dev/null and b/bin/lmp_circe-mkl differ diff --git a/bin/lmp_msl-mkl b/bin/lmp_msl-mkl new file mode 100755 index 0000000..a315f13 Binary files /dev/null and b/bin/lmp_msl-mkl differ diff --git a/bin/lmp_serial b/bin/lmp_serial new file mode 100755 index 0000000..ef9bd00 Binary files /dev/null and b/bin/lmp_serial differ diff --git a/bin/lmp_serial.icc b/bin/lmp_serial.icc new file mode 100755 index 0000000..a187660 Binary files /dev/null and b/bin/lmp_serial.icc differ diff --git a/bin/stretch_sample b/bin/stretch_sample new file mode 100755 index 0000000..386ae02 Binary files /dev/null and b/bin/stretch_sample differ diff --git a/bin/stretch_sample_no_transform b/bin/stretch_sample_no_transform new file mode 100755 index 0000000..ca88521 Binary files /dev/null and b/bin/stretch_sample_no_transform differ diff --git a/bin/ylconv b/bin/ylconv new file mode 100755 index 0000000..6e2f134 Binary files /dev/null and b/bin/ylconv differ diff --git a/docs/bicrystals.ods b/docs/bicrystals.ods new file mode 100755 index 0000000..bec28c4 Binary files /dev/null and b/docs/bicrystals.ods differ diff --git a/docs/bicrystals.xlsx b/docs/bicrystals.xlsx new file mode 100755 index 0000000..bfeb489 Binary files /dev/null and b/docs/bicrystals.xlsx differ diff --git a/docs/bicrystals_short.ods b/docs/bicrystals_short.ods new file mode 100755 index 0000000..c3f37ff Binary files /dev/null and b/docs/bicrystals_short.ods differ diff --git a/docs/bicrystals_wide.ods b/docs/bicrystals_wide.ods new file mode 100755 index 0000000..b3872d3 Binary files /dev/null and b/docs/bicrystals_wide.ods differ diff --git a/docs/code_tests/mat_gen_comp_time.ods b/docs/code_tests/mat_gen_comp_time.ods new file mode 100755 index 0000000..72754e9 Binary files /dev/null and b/docs/code_tests/mat_gen_comp_time.ods differ diff --git a/docs/code_tests/sample_mem_test.ods b/docs/code_tests/sample_mem_test.ods new file mode 100755 index 0000000..3df6dcf Binary files /dev/null and b/docs/code_tests/sample_mem_test.ods differ diff --git a/docs/experimental_papers/presentation.odp b/docs/experimental_papers/presentation.odp new file mode 100755 index 0000000..a1adbcc Binary files /dev/null and b/docs/experimental_papers/presentation.odp differ diff --git a/docs/experimental_papers/report_on_experiments b/docs/experimental_papers/report_on_experiments new file mode 100755 index 0000000..3394d59 --- /dev/null +++ b/docs/experimental_papers/report_on_experiments @@ -0,0 +1,93 @@ +Presentation + + + + +These papers provide experimental results, quantitative and qualitative, which we can use as a reference as we develop and test our theory. + + +As presented by Rasool et al, theoretical results a la Grantab et al and Wei et al -- both DFT and MD -- have predicted that grain boundaries can retain mechanical strengths comparable to single-crystal graphene. This is something we'd like to investigate. Rasool et al investigated this claim experimentally. + + +(Slide 1) + +They used TEM and SAED (selected area electron diffraction) to identify suitable graphene samples. Bicrystalline samples -- which are of great import to us -- were chosen such that the graphene grain boundary separating the two crystal regions is within 200 nm of the center of the membrane. TEM was used to determine grain orientations and distributions. A typical bicrystalline sample was approximately circular with a diameter of 900 nm (from supplemental information). + + +(Slide 2) + + +Rasool et all used diamond-tipped AFM to conduct mechanical tests (115 nm radius, or ~.256 size of the entire grain ). They were primarily interested in fracture strength measurements, both of single-crystal and bi-crystal membranes. For bi-crystalline grain boundaries, tests were performed for each grain orientation with all three bicrystal combinations: AC, ZZ, and AC-ZZ. Provided these findings are correct, we hope that our theory will produce the same results. + + +(Slide 3) + +Finaly, Rasool et al used TEM to obtain the strain distribution and bond lengths near a 30-degree bicrystalline grain boundary. At the instruction of Dr. Oleynik, I am constructing a computer program which will produce maps with this same information based on our theory -- this should also match. + + +It should be noted that the findings of Rasool et al are consistent with the idea that polycrystalline graphene may possess an intrinsic strength great enough for industrial purposes because their findings indicate bicrystalline graphene, with large boundary orientations, can have a failure stress as high as 92% of its single-grain counterpart. + + + +Lee et all were also interested in fracture strength. + + +(Slide 4) + +The small grain samples were continuous films, with grain sizes ranging from 1-5 um, with well-defined "stitched" grain boundaries. + + +Mechanical tests were performed using AFM with a diamond tip introduced to single-grain areas of the membrane. The results in figure G were obtained by indenting a SG sample with a tip with radius 26 nm. + + +(Slide 5) + +Lee et al were interested in a statistical treatment for the elastic stiffness and strength of these samples. They performed the same experiment as previously described, but with a 38 nm-radius diamond tip, and on both SG and LG samples. Fracture strength (or load as called by Lee et al) was measured, and elastic stiffness derived from these results. + +(Slide 6) + +Lee et al performed a similar experiment, this time indenting over grain boundaries, to produce another indentation depth/load relationship. Overall, they found fracture strength when pressing on grain boundaries to be reduced by 20-40%. + + +(supplementary sheet, page 20) + + +Lee et al also provide a theoretical result. They have calculated, based ultimately on density functional theory, the true equibiaxial stress-strain relationship. The value for a SG membrane was tested with AFM, and the result was found to agree. + +Ultimately, Lee et al concluded that polycrystalline graphene membranes maintain a significant amount of their intrinsic strength when compared with pristine graphene, further supporting the over-arching goal. In fact, Lee et all claim LG graphene has an equivalent breaking strength to pristine graphene given an identical fracture load. + + + + + + + + + + + + + + + + + + + + + + +fracture toughness + + +An intrinsic property is a property of a system or of a material itself or within. It is independent of how much of the material is present and is independent of the form of the material, e.g., one large piece or a collection of small particles. 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(0.00857103) +Other time (%) = 0.0705132 (0.0123159) + +Nlocal: 872 ave 872 max 872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 146724 ave 146724 max 146724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 146724 +Ave neighs/atom = 168.261 +Neighbor list builds = 14 +Dangerous builds = 0 diff --git a/docs/midterm_pres/log.lammps b/docs/midterm_pres/log.lammps new file mode 100755 index 0000000..f0f42ce --- /dev/null +++ b/docs/midterm_pres/log.lammps @@ -0,0 +1,584 @@ +LAMMPS (9 Sep 2013) +units metal +atom_style atomic +boundary m m m + +read_data pres_multi.input + orthogonal box = (-30 -25 -1) to (30 25 1) + 1 by 1 by 1 MPI processor grid + 872 atoms + +neighbor 0.5 bin +neigh_modify delay 1 + +pair_style sedrebo 0.0 0 0 + +pair_coeff * * ../../potentials/ch.sedrebo C + + + +compute atomicEpair all pe/atom pair + +#group boundaryatoms id <> 1 48 +#group central id 109 + +#fix edge boundaryatoms setforce 0.0 0.0 0.0 +#fix center central setforce 0.0 0.0 0.0 + +#fix relax all setforce NULL NULL 0.0 + +velocity all create 0. 761341 + +compute sigma all stress/atom +compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3] +variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol) + + + +timestep 0.0002 +thermo 1 +thermo_style custom step temp pe etotal ke epair press v_p2 + +thermo_modify format float %.10f + + +dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz +dump_modify RDUMP sort id + +#fix 1 all langevin 300 300 0.1 254305 +minimize 1.0e-12 1.0e-6 10000 600000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +Memory usage per processor = 13.3168 Mbytes +Step Temp PotEng TotEng KinEng E_pair Press p2 + 0 0.0000000000 -4748.1439688615 -4748.1439688615 0.0000000000 -4748.1439688615 480591.4452201009 -480591.4452201016 + 1 0.0000000000 -5388.4896623309 -5388.4896623309 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-16.3351 0 0.000103062 -7.82014e-05 0 +854 C -13.793 -23.7812 0 5.43943e-05 -3.41015e-05 0 +855 C -12.3824 -23.637 0 6.93488e-05 -4.04297e-05 0 +856 C -11.882 -22.2841 0 4.29085e-05 -2.55418e-05 0 +857 C -10.463 -22.0195 0 4.47064e-05 -3.32427e-06 0 +858 C -10.002 -20.676 0 -0.000106081 2.13482e-05 0 +859 C -8.59899 -20.4431 0 0.000307143 0.000311951 0 +860 C -8.20975 -19.1009 0 -0.00106802 -0.000358184 0 +861 C -6.86168 -18.8979 0 0.00204122 -4.92241e-05 0 +862 C -6.46673 -17.5331 0 -0.000776063 0.00123097 0 +863 C -11.3902 -24.6494 0 5.33218e-05 -2.18026e-05 0 +864 C -10.0316 -24.389 0 8.17484e-05 1.15362e-05 0 +865 C -9.48303 -23.0761 0 1.85878e-05 -1.14584e-05 0 +866 C -8.07543 -22.8161 0 0.000120792 -1.4345e-06 0 +867 C -7.55658 -21.4586 0 -2.28574e-05 -4.1222e-05 0 +868 C -6.08108 -21.2522 0 9.22307e-06 -8.16361e-06 0 +869 C -5.45286 -19.8371 0 -3.26316e-05 0.00014223 0 +870 C -7.10427 -23.8482 0 2.30004e-05 4.31345e-05 0 +871 C -5.74344 -23.6351 0 8.37676e-05 4.63497e-05 0 +872 C -5.14475 -22.3446 0 2.269e-05 4.09629e-05 0 diff --git a/docs/midterm_pres/polycrystal.jpg b/docs/midterm_pres/polycrystal.jpg new file mode 100755 index 0000000..a072a34 Binary files /dev/null and b/docs/midterm_pres/polycrystal.jpg differ diff --git a/docs/midterm_pres/pres_multi.in b/docs/midterm_pres/pres_multi.in new file mode 100755 index 0000000..633884f --- /dev/null +++ b/docs/midterm_pres/pres_multi.in @@ -0,0 +1,48 @@ +units metal +atom_style atomic +boundary m m m + +read_data pres_multi.input + +neighbor 0.5 bin +neigh_modify delay 1 + +pair_style sedrebo 0.0 0 0 + +pair_coeff * * ../../potentials/ch.sedrebo C + + + +compute atomicEpair all pe/atom pair + +#group boundaryatoms id <> 1 48 +#group central id 109 + +#fix edge boundaryatoms setforce 0.0 0.0 0.0 +#fix center central setforce 0.0 0.0 0.0 + +#fix relax all setforce NULL NULL 0.0 + +velocity all create 0. 761341 + +compute sigma all stress/atom +compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3] +variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol) + + + +timestep 0.0002 +thermo 1 +thermo_style custom step temp pe etotal ke epair press v_p2 + +thermo_modify format float %.10f + + +dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz +dump_modify RDUMP sort id + +#fix 1 all langevin 300 300 0.1 254305 +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg +#fix 2 all nve +#run 1000 diff --git a/docs/midterm_pres/pres_multi.input b/docs/midterm_pres/pres_multi.input new file mode 100755 index 0000000..7c02d23 --- /dev/null +++ b/docs/midterm_pres/pres_multi.input @@ -0,0 +1,888 @@ +LAMMPS Input file created by Polygraphene + +872 atoms + +1 atom types + +-30 30 xlo xhi +-25 25 ylo yhi +-1 1 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -4.0985 16.7869 0 +2 1 -3.58869 18.113 0 +3 1 -5.11814 14.1345 0 +4 1 -3.71364 14.357 0 +5 1 -3.20383 15.6831 0 +6 1 -1.79933 15.9056 0 +7 1 -5.2431 10.3784 0 +8 1 -4.73328 11.7046 0 +9 1 -3.32879 11.9271 0 +10 1 -2.81897 13.2532 0 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-10.1591 -24.2746 0 +865 1 -9.6725 -22.9397 0 +866 1 -8.27211 -22.6928 0 +867 1 -7.78551 -21.3579 0 +868 1 -6.38511 -21.111 0 +869 1 -5.89852 -19.7761 0 +870 1 -7.3583 -23.7808 0 +871 1 -5.95791 -23.5338 0 +872 1 -5.47131 -22.199 0 diff --git a/docs/midterm_pres/pres_multi.input.old b/docs/midterm_pres/pres_multi.input.old new file mode 100755 index 0000000..3c52b5a --- /dev/null +++ b/docs/midterm_pres/pres_multi.input.old @@ -0,0 +1,48 @@ +units metal +atom_style atomic +boundary m m m + +read_data pres_multi.input + +neighbor 0.5 bin +neigh_modify delay 1 + +pair_style sedrebo 0.0 0 0 + +pair_coeff * * ../../potentials/ch.sedrebo C + + + +compute atomicEpair all pe/atom pair + +group boundaryatoms id <> 1 48 +group central id 109 + +fix edge boundaryatoms setforce 0.0 0.0 0.0 +fix center central setforce 0.0 0.0 0.0 + +#fix relax all setforce NULL NULL 0.0 + +velocity all create 0. 761341 + +compute sigma all stress/atom +compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3] +variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol) + + + +timestep 0.0002 +thermo 1 +thermo_style custom step temp pe etotal ke epair press v_p2 + +thermo_modify format float %.10f + + +dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz +dump_modify RDUMP sort id + +#fix 1 all langevin 300 300 0.1 254305 +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg +#fix 2 all nve +#run 1000 diff --git a/docs/midterm_pres/pres_multi.log b/docs/midterm_pres/pres_multi.log new file mode 100755 index 0000000..61893a1 --- /dev/null +++ b/docs/midterm_pres/pres_multi.log @@ -0,0 +1,1364 @@ +LAMMPS (9 Sep 2013) +Reading data file ... + orthogonal box = (-30 -30 -1) to (30 30 1) + 1 by 1 by 1 MPI processor grid + 877 atoms +48 atoms in group boundaryatoms +1 atoms in group central +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +Setting up minimization ... +Memory usage per processor = 13.3397 Mbytes +Step Temp PotEng TotEng KinEng E_pair 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+# LAMMPS data file written by OVITO +124 atoms +1 atom types +0 50.06169891 xlo xhi +0 6.50854826 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.7054719925 1.289377809 0 +2 1 -3.389551878 0.359585166 0 +3 1 -3.121143818 1.75427413 0 +4 1 -1.779103994 2.219170332 0 +5 1 -1.510695934 3.613859177 0 +6 1 -0.1686560363 4.078755379 0 +7 1 -7.147264004 0.3595852256 0 +8 1 -5.805224419 0.8244814873 0 +9 1 -5.53681612 2.219170332 0 +10 1 -4.194776058 2.684066534 0 +11 1 -3.926367998 4.078755379 0 +12 1 -2.584328175 4.543651581 0 +13 1 -2.315919876 5.938340187 0 +14 1 -0.9738800526 6.403236866 0 +15 1 -9.562935829 0.8244814873 0 +16 1 -8.220895767 1.289377689 0 +17 1 -7.952487946 2.684066534 0 +18 1 -6.610447884 3.148962975 0 +19 1 -6.342039585 4.543652058 0 +20 1 -5 5.008547783 0 +21 1 -4.731592178 6.403236866 0 +22 1 -11.97860813 1.289377809 0 +23 1 -10.63656807 1.75427413 0 +24 1 -10.36816025 3.148962975 0 +25 1 -9.026119232 3.613859177 0 +26 1 -8.757712364 5.008547783 0 +27 1 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+89 1 12.24701691 1.394688964 0 +90 1 11.97860813 2.789377928 0 +91 1 10.63656807 3.25427413 0 +92 1 10.36816025 4.648962975 0 +93 1 9.026119232 5.113859177 0 +94 1 16.27313614 0 0 +95 1 16.00472832 1.394688964 0 +96 1 14.6626873 1.859585166 0 +97 1 14.39427948 3.25427413 0 +98 1 13.05223942 3.719170332 0 +99 1 12.7838316 5.113859177 0 +100 1 11.44179249 5.578755856 0 +101 1 20.03084946 4.199999992e-08 0 +102 1 18.68880844 0.4648962915 0 +103 1 18.42039871 1.859585166 0 +104 1 17.0783596 2.324481487 0 +105 1 16.80995178 3.719170332 0 +106 1 15.46791172 4.184066772 0 +107 1 15.1995039 5.578755856 0 +108 1 13.85746384 6.043651581 0 +109 1 22.44651985 0.4648963213 0 +110 1 21.10447884 0.929792583 0 +111 1 20.83607101 2.324481487 0 +112 1 19.49403191 2.789377928 0 +113 1 19.22562408 4.184066772 0 +114 1 17.88358307 4.648962975 0 +115 1 17.61517715 6.043651581 0 +116 1 24.86219215 0.929792583 0 +117 1 23.52015305 1.394688964 0 +118 1 23.25174332 2.789377928 0 +119 1 21.90970421 3.25427413 0 +120 1 21.64129448 4.648962975 0 +121 1 20.29925537 5.113859177 0 +122 1 24.3253746 3.719170332 0 +123 1 24.05696869 5.113859177 0 +124 1 22.71492767 5.578755856 0 diff --git a/materials/manual_inputs/02/02_3131_type1.input b/materials/manual_inputs/02/02_3131_type1.input new file mode 100755 index 0000000..c3d18aa --- /dev/null +++ b/materials/manual_inputs/02/02_3131_type1.input @@ -0,0 +1,177 @@ +# LAMMPS data file written by OVITO +164 atoms +1 atom types +0 49.08000183 xlo xhi +0 8.869656563 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -3.210847378 0.2759686708 0 +2 1 -1.832144141 0.6171092987 0 +3 1 -1.438228846 1.98167181 0 +4 1 -5.574338913 0.9582499266 0 +5 1 -4.195635796 1.299390554 0 +6 1 -3.801720381 2.663953066 0 +7 1 -2.423016787 3.005093575 0 +8 1 -2.02910161 4.369656086 0 +9 1 -0.6503982544 4.710796833 0 +10 1 -0.2564830184 6.075358868 0 +11 1 -8.331746101 0.275968641 0 +12 1 -7.937830925 1.640531063 0 +13 1 -6.559126854 1.98167181 0 +14 1 -6.165211678 3.346234322 0 +15 1 -4.78650856 3.68737483 0 +16 1 -4.392593384 5.051937103 0 +17 1 -3.01388979 5.39307785 0 +18 1 -2.619974613 6.757640362 0 +19 1 -1.241271257 7.098780632 0 +20 1 -0.8473559618 8.46334362 0 +21 1 -12.07394123 0.6171092987 0 +22 1 -10.69523716 0.958249867 0 +23 1 -10.30132198 2.322812319 0 +24 1 -8.922618866 2.663953066 0 +25 1 -8.52870369 4.028515339 0 +26 1 -7.149999619 4.369656086 0 +27 1 -6.756084442 5.734218597 0 +28 1 -5.377381325 6.075358868 0 +29 1 -4.983466148 7.439921379 0 +30 1 -3.604762793 7.781062126 0 +31 1 -14.43743229 1.299390554 0 +32 1 -13.05872917 1.640531063 0 +33 1 -12.664814 3.005093575 0 +34 1 -11.28610992 3.346234322 0 +35 1 -10.89219475 4.710796833 0 +36 1 -9.513491631 5.051937103 0 +37 1 -9.119576454 6.416499615 0 +38 1 -7.740873337 6.757640362 0 +39 1 -7.346957207 8.122202873 0 +40 1 -5.968254089 8.46334362 0 +41 1 -18.57354355 0.2759686708 0 +42 1 -17.19483948 0.6171092987 0 +43 1 -16.80092239 1.98167181 0 +44 1 -15.42222023 2.322812319 0 +45 1 -15.02830505 3.68737483 0 +46 1 -13.64960194 4.028515339 0 +47 1 -13.25568676 5.39307785 0 +48 1 -11.87698364 5.734218597 0 +49 1 -11.48306751 7.098780632 0 +50 1 -10.1043644 7.439921379 0 +51 1 -9.710449219 8.804484367 0 +52 1 -20.93703461 0.9582499266 0 +53 1 -19.55833054 1.299390554 0 +54 1 -19.16441536 2.663953066 0 +55 1 -17.78571129 3.005093575 0 +56 1 -17.39179611 4.369656086 0 +57 1 -16.01309204 4.710796833 0 +58 1 -15.61917782 6.075358868 0 +59 1 -14.2404747 6.416499615 0 +60 1 -13.84655952 7.781062126 0 +61 1 -12.46785641 8.122202873 0 +62 1 -23.69444084 0.275968641 0 +63 1 -23.30052567 1.640531063 0 +64 1 -21.9218235 1.98167181 0 +65 1 -21.52790833 3.346234322 0 +66 1 -20.14920235 3.68737483 0 +67 1 -19.75528908 5.051937103 0 +68 1 -18.37658501 5.39307785 0 +69 1 -17.98266983 6.757640362 0 +70 1 -16.60396576 7.098780632 0 +71 1 -16.21005058 8.46334362 0 +72 1 -14.83134747 8.804484367 0 +73 1 -24.28531456 2.663953066 0 +74 1 -23.89139938 4.028515339 0 +75 1 -22.51269531 4.369656086 0 +76 1 -22.11878014 5.734218597 0 +77 1 -20.74007416 6.075358868 0 +78 1 -20.34616089 7.439921379 0 +79 1 -18.96745872 7.781062126 0 +80 1 -23.10356903 6.757640362 0 +81 1 -22.70965385 8.122202873 0 +82 1 -21.33094978 8.46334362 0 +83 1 2.02910161 4.099999984e-08 0 +84 1 0.6503982544 0.3411406279 0 +85 1 0.2564830184 1.705703139 0 +86 1 4.392593384 0.6822812557 0 +87 1 3.01388979 1.023421884 0 +88 1 2.619974613 2.387984276 0 +89 1 1.241271257 2.729125023 0 +90 1 0.8473559618 4.093687534 0 +91 1 7.149999619 0 0 +92 1 6.756084442 1.364562511 0 +93 1 5.377381325 1.705703139 0 +94 1 4.983466148 3.07026577 0 +95 1 3.604762793 3.411406279 0 +96 1 3.210847378 4.775968552 0 +97 1 1.832144141 5.117109299 0 +98 1 1.438228846 6.48167181 0 +99 1 10.89219475 0.3411406577 0 +100 1 9.513491631 0.6822812557 0 +101 1 9.119576454 2.046843767 0 +102 1 7.740873337 2.387984276 0 +103 1 7.346957207 3.752546787 0 +104 1 5.968254089 4.093687534 0 +105 1 5.574338913 5.458250046 0 +106 1 4.195635796 5.799390793 0 +107 1 3.801720381 7.163953304 0 +108 1 2.423016787 7.505093575 0 +109 1 13.25568676 1.023421884 0 +110 1 11.87698364 1.364562511 0 +111 1 11.48306751 2.729125023 0 +112 1 10.1043644 3.07026577 0 +113 1 9.710449219 4.434828281 0 +114 1 8.331746101 4.775968552 0 +115 1 7.937830925 6.14053154 0 +116 1 6.559126854 6.48167181 0 +117 1 6.165211678 7.846234322 0 +118 1 4.78650856 8.187375069 0 +119 1 17.39179611 4.099999984e-08 0 +120 1 16.01309204 0.3411406279 0 +121 1 15.61917782 1.705703139 0 +122 1 14.2404747 2.046843767 0 +123 1 13.84655952 3.411406279 0 +124 1 12.46785641 3.752546787 0 +125 1 12.07394123 5.117109299 0 +126 1 10.69523716 5.458250046 0 +127 1 10.30132198 6.822812557 0 +128 1 8.922618866 7.163953304 0 +129 1 8.52870369 8.528515816 0 +130 1 19.75528908 0.6822812557 0 +131 1 18.37658501 1.023421884 0 +132 1 17.98266983 2.387984276 0 +133 1 16.60396576 2.729125023 0 +134 1 16.21005058 4.093687534 0 +135 1 14.83134747 4.434828281 0 +136 1 14.43743229 5.799390793 0 +137 1 13.05872917 6.14053154 0 +138 1 12.664814 7.505093575 0 +139 1 11.28610992 7.846234322 0 +140 1 22.11878014 1.364562511 0 +141 1 20.74007416 1.705703139 0 +142 1 20.34616089 3.07026577 0 +143 1 18.96745872 3.411406279 0 +144 1 18.57354355 4.775968552 0 +145 1 17.19483948 5.117109299 0 +146 1 16.80092239 6.48167181 0 +147 1 15.42222023 6.822812557 0 +148 1 15.02830505 8.187375069 0 +149 1 13.64960194 8.528515816 0 +150 1 23.10356903 2.387984276 0 +151 1 22.70965385 3.752546787 0 +152 1 21.33094978 4.093687534 0 +153 1 20.93703461 5.458250046 0 +154 1 19.55833054 5.799390793 0 +155 1 19.16441536 7.163953304 0 +156 1 17.78571129 7.505093575 0 +157 1 23.69444084 4.775968552 0 +158 1 23.30052567 6.14053154 0 +159 1 21.9218235 6.48167181 0 +160 1 21.52790833 7.846234322 0 +161 1 20.14920235 8.187375069 0 +162 1 24.28531456 7.163953304 0 +163 1 23.89139938 8.528515816 0 +164 1 22.51269531 8.869656563 0 diff --git a/materials/manual_inputs/03/03_3131_type2.input b/materials/manual_inputs/03/03_3131_type2.input new file mode 100755 index 0000000..14cbd9a --- /dev/null +++ b/materials/manual_inputs/03/03_3131_type2.input @@ -0,0 +1,177 @@ +# LAMMPS data file written by OVITO +164 atoms +1 atom types +0 49.08000183 xlo xhi +0 8.869656563 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -1.241271257 0.2291249484 0 +2 1 -0.8473559618 1.593687415 0 +3 1 -4.983466148 0.5702655911 0 +4 1 -3.604762793 0.911406219 0 +5 1 -3.210847378 2.275968552 0 +6 1 -1.832144141 2.61710906 0 +7 1 -1.438228846 3.981671572 0 +8 1 -7.346957207 1.252546906 0 +9 1 -5.968254089 1.593687415 0 +10 1 -5.574338913 2.958250046 0 +11 1 -4.195635796 3.299390316 0 +12 1 -3.801720381 4.663952827 0 +13 1 -2.423016787 5.005093575 0 +14 1 -2.02910161 6.369656563 0 +15 1 -0.6503982544 6.710796833 0 +16 1 -0.2564830184 8.075359344 0 +17 1 -11.48306751 0.2291249931 0 +18 1 -10.1043644 0.5702655911 0 +19 1 -9.710449219 1.934828043 0 +20 1 -8.331746101 2.275968552 0 +21 1 -7.937830925 3.640531301 0 +22 1 -6.559126854 3.981671572 0 +23 1 -6.165211678 5.346234322 0 +24 1 -4.78650856 5.687375069 0 +25 1 -4.392593384 7.05193758 0 +26 1 -3.01388979 7.393078327 0 +27 1 -2.619974613 8.757639885 0 +28 1 -13.84655952 0.911406219 0 +29 1 -12.46785641 1.252546787 0 +30 1 -12.07394123 2.617109299 0 +31 1 -10.69523716 2.958249807 0 +32 1 -10.30132198 4.32281208 0 +33 1 -8.922618866 4.663952827 0 +34 1 -8.52870369 6.028515816 0 +35 1 -7.149999619 6.369656563 0 +36 1 -6.756084442 7.734218597 0 +37 1 -5.377381325 8.075359344 0 +38 1 -16.60396576 0.2291249484 0 +39 1 -16.21005058 1.593687415 0 +40 1 -14.83134747 1.934828043 0 +41 1 -14.43743229 3.299390793 0 +42 1 -13.05872917 3.640531063 0 +43 1 -12.664814 5.005093575 0 +44 1 -11.28610992 5.346234322 0 +45 1 -10.89219475 6.710796833 0 +46 1 -9.513491631 7.05193758 0 +47 1 -9.119576454 8.416500092 0 +48 1 -7.740873337 8.757639885 0 +49 1 -20.34616089 0.5702655911 0 +50 1 -18.96745872 0.911406219 0 +51 1 -18.57354355 2.275968552 0 +52 1 -17.19483948 2.61710906 0 +53 1 -16.80092239 3.981671572 0 +54 1 -15.42222023 4.32281208 0 +55 1 -15.02830505 5.687375069 0 +56 1 -13.64960194 6.028515816 0 +57 1 -13.25568676 7.393078327 0 +58 1 -11.87698364 7.734218121 0 +59 1 -22.70965385 1.252546906 0 +60 1 -21.33094978 1.593687415 0 +61 1 -20.93703461 2.958250046 0 +62 1 -19.55833054 3.299390316 0 +63 1 -19.16441536 4.663952827 0 +64 1 -17.78571129 5.005093575 0 +65 1 -17.39179611 6.369656563 0 +66 1 -16.01309204 6.710796833 0 +67 1 -15.61917782 8.075359344 0 +68 1 -14.2404747 8.416499138 0 +69 1 -23.69444084 2.275968552 0 +70 1 -23.30052567 3.640531301 0 +71 1 -21.9218235 3.981671572 0 +72 1 -21.52790833 5.346234322 0 +73 1 -20.14920235 5.687375069 0 +74 1 -19.75528908 7.05193758 0 +75 1 -18.37658501 7.393078327 0 +76 1 -17.98266983 8.757639885 0 +77 1 -24.28531456 4.663952827 0 +78 1 -23.89139938 6.028515816 0 +79 1 -22.51269531 6.369656563 0 +80 1 -22.11878014 7.734218597 0 +81 1 -20.74007416 8.075359344 0 +82 1 -23.10356903 8.757639885 0 +83 1 2.02910161 4.099999984e-08 0 +84 1 0.6503982544 0.3411406279 0 +85 1 0.2564830184 1.705703139 0 +86 1 4.392593384 0.6822812557 0 +87 1 3.01388979 1.023421884 0 +88 1 2.619974613 2.387984276 0 +89 1 1.241271257 2.729125023 0 +90 1 0.8473559618 4.093687534 0 +91 1 7.149999619 0 0 +92 1 6.756084442 1.364562511 0 +93 1 5.377381325 1.705703139 0 +94 1 4.983466148 3.07026577 0 +95 1 3.604762793 3.411406279 0 +96 1 3.210847378 4.775968552 0 +97 1 1.832144141 5.117109299 0 +98 1 1.438228846 6.48167181 0 +99 1 10.89219475 0.3411406577 0 +100 1 9.513491631 0.6822812557 0 +101 1 9.119576454 2.046843767 0 +102 1 7.740873337 2.387984276 0 +103 1 7.346957207 3.752546787 0 +104 1 5.968254089 4.093687534 0 +105 1 5.574338913 5.458250046 0 +106 1 4.195635796 5.799390793 0 +107 1 3.801720381 7.163953304 0 +108 1 2.423016787 7.505093575 0 +109 1 13.25568676 1.023421884 0 +110 1 11.87698364 1.364562511 0 +111 1 11.48306751 2.729125023 0 +112 1 10.1043644 3.07026577 0 +113 1 9.710449219 4.434828281 0 +114 1 8.331746101 4.775968552 0 +115 1 7.937830925 6.14053154 0 +116 1 6.559126854 6.48167181 0 +117 1 6.165211678 7.846234322 0 +118 1 4.78650856 8.187375069 0 +119 1 17.39179611 4.099999984e-08 0 +120 1 16.01309204 0.3411406279 0 +121 1 15.61917782 1.705703139 0 +122 1 14.2404747 2.046843767 0 +123 1 13.84655952 3.411406279 0 +124 1 12.46785641 3.752546787 0 +125 1 12.07394123 5.117109299 0 +126 1 10.69523716 5.458250046 0 +127 1 10.30132198 6.822812557 0 +128 1 8.922618866 7.163953304 0 +129 1 8.52870369 8.528515816 0 +130 1 19.75528908 0.6822812557 0 +131 1 18.37658501 1.023421884 0 +132 1 17.98266983 2.387984276 0 +133 1 16.60396576 2.729125023 0 +134 1 16.21005058 4.093687534 0 +135 1 14.83134747 4.434828281 0 +136 1 14.43743229 5.799390793 0 +137 1 13.05872917 6.14053154 0 +138 1 12.664814 7.505093575 0 +139 1 11.28610992 7.846234322 0 +140 1 22.11878014 1.364562511 0 +141 1 20.74007416 1.705703139 0 +142 1 20.34616089 3.07026577 0 +143 1 18.96745872 3.411406279 0 +144 1 18.57354355 4.775968552 0 +145 1 17.19483948 5.117109299 0 +146 1 16.80092239 6.48167181 0 +147 1 15.42222023 6.822812557 0 +148 1 15.02830505 8.187375069 0 +149 1 13.64960194 8.528515816 0 +150 1 23.10356903 2.387984276 0 +151 1 22.70965385 3.752546787 0 +152 1 21.33094978 4.093687534 0 +153 1 20.93703461 5.458250046 0 +154 1 19.55833054 5.799390793 0 +155 1 19.16441536 7.163953304 0 +156 1 17.78571129 7.505093575 0 +157 1 23.69444084 4.775968552 0 +158 1 23.30052567 6.14053154 0 +159 1 21.9218235 6.48167181 0 +160 1 21.52790833 7.846234322 0 +161 1 20.14920235 8.187375069 0 +162 1 24.28531456 7.163953304 0 +163 1 23.89139938 8.528515816 0 +164 1 22.51269531 8.869656563 0 diff --git a/materials/manual_inputs/04/04_3232_type1.input b/materials/manual_inputs/04/04_3232_type1.input new file mode 100755 index 0000000..7679248 --- /dev/null +++ b/materials/manual_inputs/04/04_3232_type1.input @@ -0,0 +1,213 @@ +# LAMMPS data file written by OVITO +200 atoms +1 atom types +0 49.78000259 xlo xhi +0 10.72289276 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.3895382583 0.5396323204 0 +2 1 -2.833300591 0.8218137026 0 +3 1 -1.529960632 1.386176348 0 +4 1 -1.367043138 2.797083378 0 +5 1 -5.277062416 1.103995085 0 +6 1 -3.973722935 1.66835773 0 +7 1 -3.810805321 3.079264402 0 +8 1 -2.507465363 3.643627167 0 +9 1 -2.344548225 5.054533958 0 +10 1 -1.041208267 5.618896961 0 +11 1 -0.8782906532 7.029803276 0 +12 1 -7.720825195 1.386176348 0 +13 1 -6.417485237 1.950539112 0 +14 1 -6.254567623 3.361445904 0 +15 1 -4.951228142 3.925808668 0 +16 1 -4.788310051 5.336715698 0 +17 1 -3.48497057 5.901078224 0 +18 1 -3.322052956 7.311985016 0 +19 1 -2.018712997 7.876348019 0 +20 1 -1.855795622 9.287254333 0 +21 1 -0.5524557233 9.851616859 0 +22 1 -10.32750511 0.2574509084 0 +23 1 -10.16458702 1.66835773 0 +24 1 -8.861247063 2.232720375 0 +25 1 -8.698329926 3.643627405 0 +26 1 -7.394990444 4.207989693 0 +27 1 -7.23207283 5.618896961 0 +28 1 -5.928732872 6.183259487 0 +29 1 -5.765815258 7.594166279 0 +30 1 -4.4624753 8.158529282 0 +31 1 -4.299557686 9.569436073 0 +32 1 -2.996217966 10.1337986 0 +33 1 -12.77126694 0.5396323204 0 +34 1 -12.60834885 1.950539231 0 +35 1 -11.30500984 2.514901638 0 +36 1 -11.14209175 3.925808668 0 +37 1 -9.838752747 4.490171432 0 +38 1 -9.675834656 5.901078224 0 +39 1 -8.372495651 6.46544075 0 +40 1 -8.20957756 7.876348019 0 +41 1 -6.906237602 8.440710068 0 +42 1 -6.743320465 9.851616859 0 +43 1 -5.43998003 10.41597939 0 +44 1 -16.51836967 0.257450968 0 +45 1 -15.21502972 0.821813643 0 +46 1 -15.05211258 2.232720613 0 +47 1 -13.74877167 2.797083378 0 +48 1 -13.58585453 4.20799017 0 +49 1 -12.28251457 4.772352695 0 +50 1 -12.11959743 6.183259487 0 +51 1 -10.81625748 6.74762249 0 +52 1 -10.65333939 8.158529282 0 +53 1 -9.350000381 8.722891808 0 +54 1 -9.187082291 10.1337986 0 +55 1 -7.883742332 10.69816113 0 +56 1 -18.9621315 0.5396323204 0 +57 1 -17.65879059 1.103994966 0 +58 1 -17.4958744 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+89 1 -23.36090279 5.336715698 0 +90 1 -22.05756378 5.901078224 0 +91 1 -21.89464569 7.311985016 0 +92 1 -20.59130669 7.876348019 0 +93 1 -20.4283886 9.287254333 0 +94 1 -19.12504959 9.851616859 0 +95 1 -24.50132561 6.183259487 0 +96 1 -24.33840942 7.594166279 0 +97 1 -23.03506851 8.158529282 0 +98 1 -22.87215233 9.569436073 0 +99 1 -21.56881142 10.1337986 0 +100 1 -24.01257324 10.41597939 0 +101 1 1.855795622 0.5643627644 0 +102 1 0.5524557233 1.128725529 0 +103 1 0.3895382583 2.53963232 0 +104 1 4.299557686 0.8465441465 0 +105 1 2.996217966 1.410906792 0 +106 1 2.833300591 2.821813822 0 +107 1 1.529960632 3.386176109 0 +108 1 1.367043138 4.797082901 0 +109 1 6.743320465 1.128725529 0 +110 1 5.43998003 1.693088055 0 +111 1 5.277062416 3.103995085 0 +112 1 3.973722935 3.668357849 0 +113 1 3.810805321 5.079264641 0 +114 1 2.507465363 5.643627167 0 +115 1 2.344548225 7.054533958 0 +116 1 1.041208267 7.618896961 0 +117 1 0.8782906532 9.02980423 0 +118 1 9.187082291 1.410906911 0 +119 1 7.883742332 1.975269556 0 +120 1 7.720825195 3.386176586 0 +121 1 6.417485237 3.950539112 0 +122 1 6.254567623 5.361446381 0 +123 1 4.951228142 5.92580843 0 +124 1 4.788310051 7.336715698 0 +125 1 3.48497057 7.901078224 0 +126 1 3.322052956 9.311985016 0 +127 1 2.018712997 9.876347542 0 +128 1 11.79376221 0.2821813822 0 +129 1 11.63084507 1.693088293 0 +130 1 10.32750511 2.257451057 0 +131 1 10.16458702 3.668357849 0 +132 1 8.861247063 4.232720375 0 +133 1 8.698329926 5.643627167 0 +134 1 7.394990444 6.20799017 0 +135 1 7.23207283 7.618896961 0 +136 1 5.928732872 8.18325901 0 +137 1 5.765815258 9.594165802 0 +138 1 4.4624753 10.15852928 0 +139 1 15.54086494 4.199999992e-08 0 +140 1 14.23752403 0.5643627644 0 +141 1 14.0746069 1.975269556 0 +142 1 12.77126694 2.53963232 0 +143 1 12.60834885 3.950539112 0 +144 1 11.30500984 4.514902115 0 +145 1 11.14209175 5.92580843 0 +146 1 9.838752747 6.490171432 0 +147 1 9.675834656 7.901078224 0 +148 1 8.372495651 8.46544075 0 +149 1 8.20957756 9.876347542 0 +150 1 6.906237602 10.44071102 0 +151 1 17.98462677 0.282181412 0 +152 1 16.68128777 0.8465440273 0 +153 1 16.51836967 2.257451057 0 +154 1 15.21502972 2.821813583 0 +155 1 15.05211258 4.232720375 0 +156 1 13.74877167 4.797082901 0 +157 1 13.58585453 6.20799017 0 +158 1 12.28251457 6.772352219 0 +159 1 12.11959743 8.18325901 0 +160 1 10.81625748 8.74762249 0 +161 1 10.65333939 10.15852928 0 +162 1 9.350000381 10.72289276 0 +163 1 20.4283886 0.5643627644 0 +164 1 19.12504959 1.128725529 0 +165 1 18.9621315 2.53963232 0 +166 1 17.65879059 3.103995085 0 +167 1 17.4958744 4.514902115 0 +168 1 16.19253349 5.079264641 0 +169 1 16.02961731 6.490171432 0 +170 1 14.72627735 7.054533958 0 +171 1 14.56335926 8.46544075 0 +172 1 13.26002026 9.02980423 0 +173 1 13.09710312 10.44071102 0 +174 1 22.87215233 0.8465441465 0 +175 1 21.56881142 1.410906792 0 +176 1 21.40589523 2.821813822 0 +177 1 20.10255432 3.386176109 0 +178 1 19.93963623 4.797082901 0 +179 1 18.63629723 5.361446381 0 +180 1 18.47337914 6.772353172 0 +181 1 17.17004013 7.336715698 0 +182 1 17.00712204 8.74762249 0 +183 1 15.70378208 9.311985016 0 +184 1 24.01257324 1.693088055 0 +185 1 23.84965706 3.103995085 0 +186 1 22.54631805 3.668357849 0 +187 1 22.38339996 5.079264641 0 +188 1 21.08005905 5.643627167 0 +189 1 20.91714096 7.054533958 0 +190 1 19.61380196 7.618896961 0 +191 1 19.45088387 9.02980423 0 +192 1 18.14754486 9.594165802 0 +193 1 23.52382278 5.92580843 0 +194 1 23.36090279 7.336715698 0 +195 1 22.05756378 7.901078224 0 +196 1 21.89464569 9.311985016 0 +197 1 20.59130669 9.876347542 0 +198 1 24.50132561 8.18325901 0 +199 1 24.33840942 9.594165802 0 +200 1 23.03506851 10.15852928 0 diff --git a/materials/manual_inputs/06/06_4141.input b/materials/manual_inputs/06/06_4141.input new file mode 100755 index 0000000..ca0e269 --- /dev/null +++ b/materials/manual_inputs/06/06_4141.input @@ -0,0 +1,225 @@ +# LAMMPS data file written by OVITO +212 atoms +1 atom types +0 50.25543976 xlo xhi +0 11.27313614 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -2.801036835 0.647264123 0 +2 1 -1.406347871 0.9156721234 0 +3 1 -0.9414516687 2.257712126 0 +4 1 -5.590415001 0.1104480699 0 +5 1 -5.125518322 1.452488184 0 +6 1 -3.730829239 1.720896006 0 +7 1 -3.265933037 3.062936306 0 +8 1 -1.871244311 3.331344128 0 +9 1 -1.406347871 4.673384666 0 +10 1 -9.309585571 0.647264123 0 +11 1 -7.914896488 0.9156721234 0 +12 1 -7.449999809 2.257712126 0 +13 1 -6.055311203 2.526120186 0 +14 1 -5.590415001 3.868160248 0 +15 1 -4.195725918 4.136568069 0 +16 1 -3.730829239 5.478608608 0 +17 1 -2.336140633 5.747015953 0 +18 1 -1.871244311 7.089056492 0 +19 1 -0.4765552878 7.357464314 0 +20 1 -12.09896278 0.1104480699 0 +21 1 -11.63406754 1.452488184 0 +22 1 -10.23937798 1.720896006 0 +23 1 -9.774481773 3.062936306 0 +24 1 -8.379792213 3.331344128 0 +25 1 -7.914896011 4.673384666 0 +26 1 -6.520207405 4.941792011 0 +27 1 -6.055311203 6.283832073 0 +28 1 -4.66062212 6.552240372 0 +29 1 -4.195725918 7.894280434 0 +30 1 -2.801036835 8.162688255 0 +31 1 -2.336140633 9.504728317 0 +32 1 -0.9414516687 9.773136139 0 +33 1 -0.4765552878 11.11517715 0 +34 1 -15.81813335 0.647264123 0 +35 1 -14.42344475 0.9156721234 0 +36 1 -13.95854855 2.257712126 0 +37 1 -12.56385899 2.526120186 0 +38 1 -12.09896278 3.868160248 0 +39 1 -10.70427418 4.136568069 0 +40 1 -10.23937798 5.478608608 0 +41 1 -8.844689369 5.747015953 0 +42 1 -8.379792213 7.089056492 0 +43 1 -6.985103607 7.357464314 0 +44 1 -6.520207405 8.699504852 0 +45 1 -5.125518322 8.967912674 0 +46 1 -4.66062212 10.30995274 0 +47 1 -3.265933037 10.57836056 0 +48 1 -18.60751152 0.1104480699 0 +49 1 -18.14261627 1.452488184 0 +50 1 -16.74792671 1.720896006 0 +51 1 -16.28303146 3.062936306 0 +52 1 -14.8883419 3.331344128 0 +53 1 -14.42344475 4.673384666 0 +54 1 -13.02875519 4.941792011 0 +55 1 -12.56385899 6.283832073 0 +56 1 -11.16917038 6.552240372 0 +57 1 -10.70427418 7.894280434 0 +58 1 -9.309585571 8.162688255 0 +59 1 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4.136568069 0 +90 1 -23.25647354 5.478608608 0 +91 1 -21.86178589 5.747015953 0 +92 1 -21.39688873 7.089056492 0 +93 1 -20.00220108 7.357464314 0 +94 1 -19.53730392 8.699504852 0 +95 1 -18.14261627 8.967912674 0 +96 1 -17.67771912 10.30995274 0 +97 1 -16.28303146 10.57836056 0 +98 1 -24.18626785 6.552240372 0 +99 1 -23.7213707 7.894280434 0 +100 1 -22.32668114 8.162688255 0 +101 1 -21.86178589 9.504728317 0 +102 1 -20.46709824 9.773136139 0 +103 1 -20.00220108 11.11517715 0 +104 1 -24.6511631 8.967912674 0 +105 1 -24.18626785 10.30995274 0 +106 1 -22.79157829 10.57836056 0 +107 1 0.9414516687 0 0 +108 1 0.4765552878 1.342040181 0 +109 1 4.66062212 0.5368160605 0 +110 1 3.265933037 0.805224061 0 +111 1 2.801036835 2.147264242 0 +112 1 1.406347871 2.415672064 0 +113 1 0.9414516687 3.757712364 0 +114 1 7.449999809 0 0 +115 1 6.985103607 1.342040181 0 +116 1 5.590415001 1.610448122 0 +117 1 5.125518322 2.952487946 0 +118 1 3.730829239 3.220896244 0 +119 1 3.265933037 4.562936306 0 +120 1 1.871244311 4.831344128 0 +121 1 1.406347871 6.17338419 0 +122 1 11.16917038 0.5368160605 0 +123 1 9.774481773 0.805224061 0 +124 1 9.309585571 2.147264242 0 +125 1 7.914896488 2.415672064 0 +126 1 7.449999809 3.757712364 0 +127 1 6.055311203 4.026120186 0 +128 1 5.590415001 5.368160248 0 +129 1 4.195725918 5.636568069 0 +130 1 3.730829239 6.978608131 0 +131 1 2.336140633 7.24701643 0 +132 1 1.871244311 8.589056015 0 +133 1 0.4765552878 8.857463837 0 +134 1 13.95854855 0 0 +135 1 13.49365234 1.342040181 0 +136 1 12.09896278 1.610448122 0 +137 1 11.63406754 2.952487946 0 +138 1 10.23937798 3.220896244 0 +139 1 9.774481773 4.562936306 0 +140 1 8.379792213 4.831344128 0 +141 1 7.914896011 6.17338419 0 +142 1 6.520207405 6.441792488 0 +143 1 6.055311203 7.78383255 0 +144 1 4.66062212 8.052240372 0 +145 1 4.195725918 9.394280434 0 +146 1 2.801036835 9.662688255 0 +147 1 2.336140633 11.00472832 0 +148 1 17.67771912 0.5368160605 0 +149 1 16.28303146 0.805224061 0 +150 1 15.81813335 2.147264242 0 +151 1 14.42344475 2.415672064 0 +152 1 13.95854855 3.757712364 0 +153 1 12.56385899 4.026120186 0 +154 1 12.09896278 5.368160248 0 +155 1 10.70427418 5.636568069 0 +156 1 10.23937798 6.978608131 0 +157 1 8.844689369 7.24701643 0 +158 1 8.379792213 8.589056015 0 +159 1 6.985103607 8.857463837 0 +160 1 6.520207405 10.1995039 0 +161 1 5.125518322 10.46791172 0 +162 1 20.46709824 0 0 +163 1 20.00220108 1.342040181 0 +164 1 18.60751152 1.610448122 0 +165 1 18.14261627 2.952487946 0 +166 1 16.74792671 3.220896244 0 +167 1 16.28303146 4.562936306 0 +168 1 14.8883419 4.831344128 0 +169 1 14.42344475 6.17338419 0 +170 1 13.02875519 6.441792488 0 +171 1 12.56385899 7.78383255 0 +172 1 11.16917038 8.052240372 0 +173 1 10.70427418 9.394280434 0 +174 1 9.309585571 9.662688255 0 +175 1 8.844689369 11.00472832 0 +176 1 24.18626785 0.5368160605 0 +177 1 22.79157829 0.805224061 0 +178 1 22.32668114 2.147264242 0 +179 1 20.93199158 2.415672064 0 +180 1 20.46709824 3.757712364 0 +181 1 19.07240677 4.026120186 0 +182 1 18.60751152 5.368160248 0 +183 1 17.21282196 5.636568069 0 +184 1 16.74792671 6.978608131 0 +185 1 15.35323715 7.24701643 0 +186 1 14.8883419 8.589056015 0 +187 1 13.49365234 8.857463837 0 +188 1 13.02875519 10.1995039 0 +189 1 11.63406754 10.46791172 0 +190 1 24.6511631 2.952487946 0 +191 1 23.25647354 3.220896244 0 +192 1 22.79157829 4.562936306 0 +193 1 21.39688873 4.831344128 0 +194 1 20.93199158 6.17338419 0 +195 1 19.53730392 6.441792488 0 +196 1 19.07240677 7.78383255 0 +197 1 17.67771912 8.052240372 0 +198 1 17.21282196 9.394280434 0 +199 1 15.81813335 9.662688255 0 +200 1 15.35323715 11.00472832 0 +201 1 23.7213707 5.636568069 0 +202 1 23.25647354 6.978608131 0 +203 1 21.86178589 7.24701643 0 +204 1 21.39688873 8.589056015 0 +205 1 20.00220108 8.857463837 0 +206 1 19.53730392 10.1995039 0 +207 1 18.14261627 10.46791172 0 +208 1 24.18626785 8.052240372 0 +209 1 23.7213707 9.394280434 0 +210 1 22.32668114 9.662688255 0 +211 1 21.86178589 11.00472832 0 +212 1 24.6511631 10.46791172 0 diff --git a/materials/manual_inputs/07/07_4343.input b/materials/manual_inputs/07/07_4343.input new file mode 100755 index 0000000..18bf362 --- /dev/null +++ b/materials/manual_inputs/07/07_4343.input @@ -0,0 +1,293 @@ +# LAMMPS data file written by OVITO +280 atoms +1 atom types +0 50.07999802 xlo xhi +0 14.96359634 ylo yhi +0 2 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -1.778945923 0.9331614375 0 +2 1 -0.4947351813 1.53979373 0 +3 1 -0.3779886961 2.95526886 0 +4 1 -4.230621338 1.135372162 0 +5 1 -2.946410418 1.742004395 0 +6 1 -2.829663754 3.157479763 0 +7 1 -1.545453072 3.764111996 0 +8 1 -1.428706646 5.179587364 0 +9 1 -6.682296276 1.337582946 0 +10 1 -5.398085594 1.944215178 0 +11 1 -5.281339169 3.359690666 0 +12 1 -3.997128248 3.966322899 0 +13 1 -3.880381823 5.381798267 0 +14 1 -2.596170902 5.9884305 0 +15 1 -2.479424715 7.403905869 0 +16 1 -1.195213795 8.010538101 0 +17 1 -1.078467369 9.426012993 0 +18 1 -9.250718117 0.1243183687 0 +19 1 -9.133971214 1.53979373 0 +20 1 -7.849760532 2.146425962 0 +21 1 -7.733014107 3.561901569 0 +22 1 -6.448803425 4.168533802 0 +23 1 -6.332056999 5.584008694 0 +24 1 -5.047846317 6.190640926 0 +25 1 -4.931099892 7.606116295 0 +26 1 -3.646888971 8.212748528 0 +27 1 -3.530142546 9.628224373 0 +28 1 -2.245931864 10.23485661 0 +29 1 -2.1291852 11.65033245 0 +30 1 -0.8449744582 12.25696468 0 +31 1 -0.7282280326 13.67243862 0 +32 1 -11.70239353 0.3265291452 0 +33 1 -11.58564663 1.742004395 0 +34 1 -10.30143642 2.348636627 0 +35 1 -10.18468952 3.764111996 0 +36 1 -8.900478363 4.370744228 0 +37 1 -8.783732414 5.786219597 0 +38 1 -7.499521255 6.39285183 0 +39 1 -7.38277483 7.808327198 0 +40 1 -6.098564148 8.414958954 0 +41 1 -5.981817722 9.830434799 0 +42 1 -4.69760704 10.43706799 0 +43 1 -4.580860615 11.85254192 0 +44 1 -3.296649694 12.45917416 0 +45 1 -3.179903269 13.87465 0 +46 1 -1.895692348 14.48128223 0 +47 1 -14.15406799 0.5287398696 0 +48 1 -14.03732204 1.944215298 0 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3.639793634 0 +169 1 7.849760532 4.246426105 0 +170 1 7.733014107 5.661901474 0 +171 1 6.448803425 6.268533707 0 +172 1 6.332056999 7.684009075 0 +173 1 5.047846317 8.290641785 0 +174 1 4.931099892 9.706116676 0 +175 1 3.646888971 10.31274891 0 +176 1 3.530142546 11.72822475 0 +177 1 2.245931864 12.33485699 0 +178 1 2.1291852 13.75033188 0 +179 1 0.8449744582 14.35696411 0 +180 1 13.10335064 0.4044215381 0 +181 1 12.98660374 1.819896817 0 +182 1 11.70239353 2.426529169 0 +183 1 11.58564663 3.842004538 0 +184 1 10.30143642 4.448637009 0 +185 1 10.18468952 5.864112377 0 +186 1 8.900478363 6.47074461 0 +187 1 8.783732414 7.886219501 0 +188 1 7.499521255 8.492852211 0 +189 1 7.38277483 9.908327103 0 +190 1 6.098564148 10.51495934 0 +191 1 5.981817722 11.93043518 0 +192 1 4.69760704 12.53706741 0 +193 1 4.580860615 13.9525423 0 +194 1 3.296649694 14.55917454 0 +195 1 16.83923531 4.199999992e-08 0 +196 1 15.5550251 0.6066322923 0 +197 1 15.43827915 2.022107601 0 +198 1 14.15406799 2.628739834 0 +199 1 14.03732204 4.044215202 0 +200 1 12.75311089 4.650847435 0 +201 1 12.63636494 6.066322803 0 +202 1 11.35215378 6.672955036 0 +203 1 11.23540783 8.088430405 0 +204 1 9.951196671 8.695062637 0 +205 1 9.834449768 10.11053848 0 +206 1 8.550239563 10.71717072 0 +207 1 8.433492661 12.13264561 0 +208 1 7.149281979 12.73927784 0 +209 1 7.032535553 14.15475368 0 +210 1 5.748324871 14.76138592 0 +211 1 19.29091072 0.2022108138 0 +212 1 18.00670052 0.8088430762 0 +213 1 17.88995361 2.224318504 0 +214 1 16.60574341 2.830950737 0 +215 1 16.48899651 4.246426105 0 +216 1 15.2047863 4.853058338 0 +217 1 15.0880394 6.268533707 0 +218 1 13.80382919 6.875165939 0 +219 1 13.68708229 8.290641785 0 +220 1 12.40287209 8.897274017 0 +221 1 12.28612518 10.31274891 0 +222 1 11.00191498 10.91938114 0 +223 1 10.88516808 12.33485699 0 +224 1 9.600956917 12.94148922 0 +225 1 9.484210968 14.35696411 0 +226 1 8.199999809 14.96359634 0 +227 1 21.74258804 0.4044215679 0 +228 1 20.45837593 1.011053801 0 +229 1 20.34162903 2.426529169 0 +230 1 19.05741882 3.033161402 0 +231 1 18.94067192 4.448637009 0 +232 1 17.65646172 5.055269241 0 +233 1 17.53971481 6.47074461 0 +234 1 16.25550461 7.077376842 0 +235 1 16.13875771 8.492852211 0 +236 1 14.85454655 9.099484444 0 +237 1 14.7378006 10.51495934 0 +238 1 13.45358944 11.12159157 0 +239 1 13.33684349 12.53706741 0 +240 1 12.05263233 13.14369965 0 +241 1 11.93588638 14.55917454 0 +242 1 24.19426155 0.6066322923 0 +243 1 22.91005135 1.213264585 0 +244 1 22.79330444 2.628740072 0 +245 1 21.50909424 3.235372305 0 +246 1 21.39234734 4.650847435 0 +247 1 20.10813713 5.257479668 0 +248 1 19.99139023 6.672955036 0 +249 1 18.70717812 7.279587269 0 +250 1 18.59043312 8.695062637 0 +251 1 17.30622101 9.30169487 0 +252 1 17.18947601 10.71717072 0 +253 1 15.90526485 11.32380295 0 +254 1 15.78851795 12.73927784 0 +255 1 14.50430775 13.34591007 0 +256 1 14.38756084 14.76138592 0 +257 1 23.96076965 3.43758297 0 +258 1 23.84402275 4.853058338 0 +259 1 22.55981255 5.459690571 0 +260 1 22.44306564 6.875165939 0 +261 1 21.15885544 7.481798172 0 +262 1 21.04210854 8.897274017 0 +263 1 19.75789833 9.50390625 0 +264 1 19.64114952 10.91938114 0 +265 1 18.35693932 11.52601337 0 +266 1 18.24019241 12.94148922 0 +267 1 16.95598221 13.54812145 0 +268 1 23.61053085 7.684009075 0 +269 1 23.49378395 9.099484444 0 +270 1 22.20957184 9.706116676 0 +271 1 22.09282684 11.12159157 0 +272 1 20.80861664 11.7282238 0 +273 1 20.69186974 13.14369965 0 +274 1 19.40765762 13.75033188 0 +275 1 24.66124725 9.908327103 0 +276 1 24.54450226 11.32380295 0 +277 1 23.26029015 11.93043518 0 +278 1 23.14354324 13.34591007 0 +279 1 21.85933304 13.9525423 0 +280 1 24.31100845 14.15475368 0 diff --git a/materials/manual_inputs/08/08_5151.input b/materials/manual_inputs/08/08_5151.input new file mode 100755 index 0000000..64bed87 --- /dev/null +++ b/materials/manual_inputs/08/08_5151.input @@ -0,0 +1,273 @@ +# LAMMPS data file written by OVITO +260 atoms +1 atom types +0 50.20599747 xlo xhi +0 13.6967001 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -3.880832672 0.5482307076 0 +2 1 -2.477837324 0.7691451907 0 +3 1 -1.967657089 2.094632387 0 +4 1 -0.5646614432 2.315546989 0 +5 1 -6.686823845 0.1064016297 0 +6 1 -6.176643848 1.431888819 0 +7 1 -4.773648262 1.652803302 0 +8 1 -4.263468266 2.978290319 0 +9 1 -2.860472441 3.199204922 0 +10 1 -2.350292206 4.524692059 0 +11 1 -0.9472966194 4.745606422 0 +12 1 -0.4371163547 6.071093559 0 +13 1 -10.38563156 0.7691451907 0 +14 1 -8.982635498 0.9900596738 0 +15 1 -8.472455025 2.315546989 0 +16 1 -7.069459438 2.536461353 0 +17 1 -6.559278965 3.86194849 0 +18 1 -5.156283379 4.082862854 0 +19 1 -4.646102905 5.408349991 0 +20 1 -3.243107557 5.629264832 0 +21 1 -2.732927561 6.954751492 0 +22 1 -1.329931736 7.175665855 0 +23 1 -0.8197515607 8.501153946 0 +24 1 -14.59461784 0.106401667 0 +25 1 -13.19162273 0.327316165 0 +26 1 -12.68144131 1.652803302 0 +27 1 -11.2784462 1.873717785 0 +28 1 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1 12.29880714 0.6627435684 0 +150 1 10.89581108 0.8836580515 0 +151 1 10.38563156 2.209145308 0 +152 1 8.982635498 2.430059671 0 +153 1 8.472455025 3.755546808 0 +154 1 7.069459438 3.976461411 0 +155 1 6.559278965 5.301948071 0 +156 1 5.156283379 5.522862434 0 +157 1 4.646102905 6.848350048 0 +158 1 3.243107557 7.069264412 0 +159 1 2.732927561 8.394751549 0 +160 1 1.329931736 8.615666389 0 +161 1 0.8197515607 9.941153526 0 +162 1 16.50779343 3.999999976e-08 0 +163 1 15.10479832 0.2209145129 0 +164 1 14.59461784 1.546401739 0 +165 1 13.19162273 1.767316103 0 +166 1 12.68144131 3.092803478 0 +167 1 11.2784462 3.313717842 0 +168 1 10.76826572 4.639204979 0 +169 1 9.365270615 4.860119343 0 +170 1 8.855090141 6.185606956 0 +171 1 7.452094555 6.40652132 0 +172 1 6.941914082 7.73200798 0 +173 1 5.538918495 7.952922821 0 +174 1 5.028738499 9.278409958 0 +175 1 3.625742912 9.499324799 0 +176 1 3.115562439 10.82481194 0 +177 1 1.712566853 11.04572487 0 +178 1 1.202386737 12.37121391 0 +179 1 18.80360413 0.8836580515 0 +180 1 17.40060997 1.104572535 0 +181 1 16.89042854 2.430059671 0 +182 1 15.48743248 2.650974035 0 +183 1 14.97725296 3.976461411 0 +184 1 13.5742569 4.197375774 0 +185 1 13.06407738 5.522863388 0 +186 1 11.66108131 5.743777752 0 +187 1 11.15090179 7.069264412 0 +188 1 9.747905731 7.290179253 0 +189 1 9.237725258 8.615666389 0 +190 1 7.834729671 8.836580276 0 +191 1 7.324549675 10.16206741 0 +192 1 5.921554089 10.38298225 0 +193 1 5.411373138 11.70846939 0 +194 1 4.008378029 11.92938423 0 +195 1 3.498197794 13.25487137 0 +196 1 2.095201969 13.47578526 0 +197 1 23.01259041 0.2209145576 0 +198 1 21.60959435 0.4418290257 0 +199 1 21.09941483 1.767316103 0 +200 1 19.69642067 1.988230705 0 +201 1 19.18623924 3.313717842 0 +202 1 17.78324318 3.534632206 0 +203 1 17.27306366 4.860119343 0 +204 1 15.8700676 5.081033707 0 +205 1 15.35988808 6.40652132 0 +206 1 13.95689201 6.627435684 0 +207 1 13.44671249 7.952922821 0 +208 1 12.04371643 8.173836708 0 +209 1 11.53353596 9.499324799 0 +210 1 10.13053989 9.720238686 0 +211 1 9.620360374 11.04572678 0 +212 1 8.217364311 11.26664066 0 +213 1 7.707184792 12.59212685 0 +214 1 6.304188728 12.81304264 0 +215 1 23.90540695 1.325487018 0 +216 1 23.39522552 2.650974274 0 +217 1 21.99222946 2.871888876 0 +218 1 21.48204994 4.197375774 0 +219 1 20.07905579 4.418290138 0 +220 1 19.56887436 5.743777752 0 +221 1 18.1658783 5.964692116 0 +222 1 17.65569878 7.290179253 0 +223 1 16.25270462 7.511093616 0 +224 1 15.74252319 8.836580276 0 +225 1 14.33952808 9.057495117 0 +226 1 13.82934666 10.38298225 0 +227 1 12.42635155 10.60389614 0 +228 1 11.91617107 11.92938423 0 +229 1 10.51317596 12.15029812 0 +230 1 10.00299549 13.47578526 0 +231 1 24.28804207 3.755546808 0 +232 1 23.77786255 5.081033707 0 +233 1 22.37486649 5.301948071 0 +234 1 21.86468506 6.627435684 0 +235 1 20.4616909 6.848350048 0 +236 1 19.95151138 8.173836708 0 +237 1 18.54851532 8.394751549 0 +238 1 18.03833389 9.720238686 0 +239 1 16.63533783 9.941153526 0 +240 1 16.12515831 11.26664066 0 +241 1 14.72216225 11.4875555 0 +242 1 14.21198273 12.81304264 0 +243 1 12.80898666 13.03395653 0 +244 1 24.67067719 6.185606956 0 +245 1 24.16049767 7.511093616 0 +246 1 22.7575016 7.73200798 0 +247 1 22.24732208 9.057495117 0 +248 1 20.84432602 9.278409958 0 +249 1 20.3341465 10.60389614 0 +250 1 18.93114853 10.82481194 0 +251 1 18.42096901 12.15029812 0 +252 1 17.01797295 12.37121391 0 +253 1 24.54313278 9.941153526 0 +254 1 23.14013672 10.16206741 0 +255 1 22.6299572 11.4875555 0 +256 1 21.22696114 11.70846939 0 +257 1 20.71677971 13.03395653 0 +258 1 19.31378555 13.25487137 0 +259 1 24.9257679 12.37121391 0 +260 1 23.52277374 12.59212685 0 diff --git a/materials/manual_inputs/09/09_5151_type2.input b/materials/manual_inputs/09/09_5151_type2.input new file mode 100755 index 0000000..0989443 --- /dev/null +++ b/materials/manual_inputs/09/09_5151_type2.input @@ -0,0 +1,273 @@ +# LAMMPS data file written by OVITO +260 atoms +1 atom types +0 50.01200104 xlo xhi +0 13.6967001 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -3.680832863 0.4882307053 0 +2 1 -2.277837276 0.7091451883 0 +3 1 -1.767657042 2.034632206 0 +4 1 -0.3646614552 2.255546808 0 +5 1 -6.486824036 0.04640162736 0 +6 1 -5.976644039 1.371888876 0 +7 1 -4.573648453 1.59280324 0 +8 1 -4.063467979 2.918290615 0 +9 1 -2.660472393 3.139204979 0 +10 1 -2.150292158 4.464692116 0 +11 1 -0.7472965717 4.68560648 0 +12 1 -0.2371163666 6.011094093 0 +13 1 -10.1856308 0.7091451883 0 +14 1 -8.782635689 0.9300596714 0 +15 1 -8.272455215 2.255546808 0 +16 1 -6.869459152 2.476461411 0 +17 1 -6.359279156 3.801948547 0 +18 1 -4.956283569 4.022862911 0 +19 1 -4.446103096 5.348349571 0 +20 1 -3.043107748 5.569264412 0 +21 1 -2.532927513 6.894751549 0 +22 1 -1.129931808 7.115666389 0 +23 1 -0.6197515726 8.441153526 0 +24 1 -14.39461708 0.04640166461 0 +25 1 -12.99162102 0.2673161328 0 +26 1 -12.4814415 1.59280324 0 +27 1 -11.07844543 1.813717842 0 +28 1 -10.56826591 3.139204979 0 +29 1 -9.165269852 3.360119343 0 +30 1 -8.655090332 4.68560648 0 +31 1 -7.252094746 4.90652132 0 +32 1 -6.741914272 6.232008457 0 +33 1 -5.338918686 6.452922821 0 +34 1 -4.828738213 7.778409958 0 +35 1 -3.425742626 7.999324322 0 +36 1 -2.91556263 9.324811935 0 +37 1 -1.512566924 9.545725822 0 +38 1 -1.002386689 10.87121201 0 +39 1 -16.69042778 0.9300597906 0 +40 1 -15.28743267 1.150974154 0 +41 1 -14.7772522 2.476461411 0 +42 1 -13.37425709 2.697375774 0 +43 1 -12.86407661 4.022862911 0 +44 1 -11.4610815 4.243777275 0 +45 1 -10.95090103 5.569264889 0 +46 1 -9.547904968 5.790179253 0 +47 1 -9.037725449 7.115666389 0 +48 1 -7.634729862 7.336580753 0 +49 1 -7.124548912 8.662067413 0 +50 1 -5.721553802 8.882982254 0 +51 1 -5.211373329 10.20846939 0 +52 1 -3.808377981 10.42938328 0 +53 1 -3.298197746 11.75487137 0 +54 1 -1.89520216 11.97578526 0 +55 1 -1.385021806 13.30127239 0 +56 1 0.01797373593 13.52218723 0 +57 1 -20.89941406 0.2673161626 0 +58 1 -19.49641991 0.4882306457 0 +59 1 -18.98624039 1.813717842 0 +60 1 -17.58324432 2.034632206 0 +61 1 -17.0730629 3.360119343 0 +62 1 -15.67006874 3.581033945 0 +63 1 -15.15988827 4.90652132 0 +64 1 -13.75689316 5.127435207 0 +65 1 -13.24671268 6.452922821 0 +66 1 -11.84371758 6.673837185 0 +67 1 -11.33353615 7.999324322 0 +68 1 -9.930541039 8.220238686 0 +69 1 -9.420360565 9.545725822 0 +70 1 -8.017364502 9.766640663 0 +71 1 -7.507184982 11.0921278 0 +72 1 -6.104188919 11.31304264 0 +73 1 -5.594008446 12.63852978 0 +74 1 -4.191013336 12.85944366 0 +75 1 -23.19522667 1.150974274 0 +76 1 -21.79223061 1.371888638 0 +77 1 -21.28205109 2.697376013 0 +78 1 -19.87905502 2.918290615 0 +79 1 -19.3688755 4.243777275 0 +80 1 -17.96587944 4.464692116 0 +81 1 -17.45569992 5.790179253 0 +82 1 -16.05270386 6.011094093 0 +83 1 -15.54252243 7.336580753 0 +84 1 -14.13952732 7.557495117 0 +85 1 -13.62934685 8.882982254 0 +86 1 -12.22635174 9.103897095 0 +87 1 -11.71617126 10.42938328 0 +88 1 -10.31317616 10.65029907 0 +89 1 -9.802995682 11.97578526 0 +90 1 -8.399999619 12.19670105 0 +91 1 -7.889819622 13.52218723 0 +92 1 -24.08804131 2.255546808 0 +93 1 -23.57786179 3.581033945 0 +94 1 -22.17486572 3.801948547 0 +95 1 -21.6646862 5.127435207 0 +96 1 -20.26169014 5.348349571 0 +97 1 -19.75150871 6.673837185 0 +98 1 -18.34851456 6.894751549 0 +99 1 -17.83833313 8.220238686 0 +100 1 -16.43533897 8.441153526 0 +101 1 -15.9251585 9.766640663 0 +102 1 -14.52216244 9.987555504 0 +103 1 -14.01198292 11.31304264 0 +104 1 -12.60898685 11.53395653 0 +105 1 -12.09880733 12.85944366 0 +106 1 -10.69581127 13.08035851 0 +107 1 -24.47067642 4.68560648 0 +108 1 -23.9604969 6.011094093 0 +109 1 -22.55750275 6.232008457 0 +110 1 -22.04732132 7.557495117 0 +111 1 -20.64432526 7.778409958 0 +112 1 -20.13414574 9.103897095 0 +113 1 -18.73114967 9.324810982 0 +114 1 -18.22097015 10.65029907 0 +115 1 -16.81797409 10.87121201 0 +116 1 -16.30779457 12.19670105 0 +117 1 -14.90479851 12.41761398 0 +118 1 -24.34313202 8.441153526 0 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12.39880657 0.6627435684 0 +150 1 10.99581146 0.8836580515 0 +151 1 10.48563099 2.209145308 0 +152 1 9.082634926 2.430059671 0 +153 1 8.572455406 3.755546808 0 +154 1 7.169459343 3.976461411 0 +155 1 6.65927887 5.301948071 0 +156 1 5.256283283 5.522862434 0 +157 1 4.746103287 6.848350048 0 +158 1 3.3431077 7.069264412 0 +159 1 2.832927465 8.394751549 0 +160 1 1.429931879 8.615666389 0 +161 1 0.9197515249 9.941153526 0 +162 1 16.60779381 3.999999976e-08 0 +163 1 15.20479774 0.2209145129 0 +164 1 14.69461823 1.546401739 0 +165 1 13.29162216 1.767316103 0 +166 1 12.78144073 3.092803478 0 +167 1 11.37844563 3.313717842 0 +168 1 10.86826515 4.639204979 0 +169 1 9.465270042 4.860119343 0 +170 1 8.955089569 6.185606956 0 +171 1 7.55209446 6.40652132 0 +172 1 7.041914463 7.73200798 0 +173 1 5.638918877 7.952922821 0 +174 1 5.128738403 9.278409958 0 +175 1 3.725742817 9.499324799 0 +176 1 3.215562344 10.82481194 0 +177 1 1.812566996 11.04572487 0 +178 1 1.302386642 12.37121391 0 +179 1 18.90360451 0.8836580515 0 +180 1 17.50060844 1.104572535 0 +181 1 16.99042892 2.430059671 0 +182 1 15.58743382 2.650974035 0 +183 1 15.07725239 3.976461411 0 +184 1 13.67425728 4.197375774 0 +185 1 13.16407681 5.522863388 0 +186 1 11.7610817 5.743777752 0 +187 1 11.25090122 7.069264412 0 +188 1 9.847906113 7.290179253 0 +189 1 9.337724686 8.615666389 0 +190 1 7.934729576 8.836580276 0 +191 1 7.42454958 10.16206741 0 +192 1 6.021553993 10.38298225 0 +193 1 5.51137352 11.70846939 0 +194 1 4.108377934 11.92938423 0 +195 1 3.598197699 13.25487137 0 +196 1 2.195202112 13.47578526 0 +197 1 23.11259079 0.2209145576 0 +198 1 21.70959473 0.4418290257 0 +199 1 21.19941521 1.767316103 0 +200 1 19.79642105 1.988230705 0 +201 1 19.28623962 3.313717842 0 +202 1 17.88324356 3.534632206 0 +203 1 17.37306404 4.860119343 0 +204 1 15.97006798 5.081033707 0 +205 1 15.45988846 6.40652132 0 +206 1 14.0568924 6.627435684 0 +207 1 13.54671288 7.952922821 0 +208 1 12.14371681 8.173836708 0 +209 1 11.63353729 9.499324799 0 +210 1 10.23054123 9.720238686 0 +211 1 9.720360756 11.04572678 0 +212 1 8.317364693 11.26664066 0 +213 1 7.807184219 12.59212685 0 +214 1 6.40418911 12.81304264 0 +215 1 24.00540543 1.325487018 0 +216 1 23.49522591 2.650974274 0 +217 1 22.09222984 2.871888876 0 +218 1 21.58205032 4.197375774 0 +219 1 20.17905426 4.418290138 0 +220 1 19.66887474 5.743777752 0 +221 1 18.26587868 5.964692116 0 +222 1 17.75569916 7.290179253 0 +223 1 16.35270309 7.511093616 0 +224 1 15.84252357 8.836580276 0 +225 1 14.43952751 9.057495117 0 +226 1 13.92934704 10.38298225 0 +227 1 12.52635098 10.60389614 0 +228 1 12.01617146 11.92938423 0 +229 1 10.61317539 12.15029812 0 +230 1 10.10299587 13.47578526 0 +231 1 24.38804245 3.755546808 0 +232 1 23.87786102 5.081033707 0 +233 1 22.47486496 5.301948071 0 +234 1 21.96468544 6.627435684 0 +235 1 20.56169128 6.848350048 0 +236 1 20.05150986 8.173836708 0 +237 1 18.64851379 8.394751549 0 +238 1 18.13833427 9.720238686 0 +239 1 16.73533821 9.941153526 0 +240 1 16.22515869 11.26664066 0 +241 1 14.82216263 11.4875555 0 +242 1 14.31198215 12.81304264 0 +243 1 12.90898705 13.03395653 0 +244 1 24.77067757 6.185606956 0 +245 1 24.26049805 7.511093616 0 +246 1 22.85750198 7.73200798 0 +247 1 22.34732056 9.057495117 0 +248 1 20.9443264 9.278409958 0 +249 1 20.43414688 10.60389614 0 +250 1 19.03114891 10.82481194 0 +251 1 18.52096939 12.15029812 0 +252 1 17.11797333 12.37121391 0 +253 1 24.64313316 9.941153526 0 +254 1 23.2401371 10.16206741 0 +255 1 22.72995758 11.4875555 0 +256 1 21.32696152 11.70846939 0 +257 1 20.816782 13.03395653 0 +258 1 19.41378403 13.25487137 0 +259 1 25.02576828 12.37121391 0 +260 1 23.62277222 12.59212685 0 diff --git a/materials/manual_inputs/10/10_5252.input b/materials/manual_inputs/10/10_5252.input new file mode 100755 index 0000000..8e5eaf0 --- /dev/null +++ b/materials/manual_inputs/10/10_5252.input @@ -0,0 +1,301 @@ +# LAMMPS data file written by OVITO +288 atoms +1 atom types +0 49.84399796 xlo xhi +0 15.36269569 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -1.715171933 1.060449123 0 +2 1 -0.3506094515 1.4543643 0 +3 1 -4.444296837 0.2726186514 0 +4 1 -4.10315609 1.651322126 0 +5 1 -2.738593817 2.045237303 0 +6 1 -2.397453308 3.423940897 0 +7 1 -1.032890677 3.817856073 0 +8 1 -0.6917500496 5.196559429 0 +9 1 -8.196844101 0.4695763588 0 +10 1 -6.832281113 0.8634915352 0 +11 1 -6.491140842 2.242195129 0 +12 1 -5.126578331 2.636110306 0 +13 1 -4.785437584 4.014813423 0 +14 1 -3.420875072 4.4087286 0 +15 1 -3.079734325 5.787432194 0 +16 1 -1.715171933 6.18134737 0 +17 1 -1.374031305 7.560050964 0 +18 1 -10.58482742 1.060449123 0 +19 1 -9.220265388 1.4543643 0 +20 1 -8.879125595 2.833067894 0 +21 1 -7.514562607 3.22698307 0 +22 1 -7.17342186 4.605686665 0 +23 1 -5.808859348 4.999601841 0 +24 1 -5.467719078 6.378304958 0 +25 1 -4.10315609 6.772220135 0 +26 1 -3.76201582 8.150923729 0 +27 1 -2.397453308 8.544838905 0 +28 1 -2.056312561 9.923542976 0 +29 1 -0.6917501092 10.31745815 0 +30 1 -0.3506094515 11.69616127 0 +31 1 -13.31395245 0.2726186514 0 +32 1 -12.97281265 1.651322126 0 +33 1 -11.60824966 2.045237303 0 +34 1 -11.26710892 3.423940897 0 +35 1 -9.902546883 3.817856073 0 +36 1 -9.561406136 5.196559429 0 +37 1 -8.196844101 5.590474606 0 +38 1 -7.855703354 6.9691782 0 +39 1 -6.491140842 7.363093376 0 +40 1 -6.150000095 8.741796494 0 +41 1 -4.785437584 9.13571167 0 +42 1 -4.444296837 10.51441574 0 +43 1 -3.079734325 10.90833092 0 +44 1 -2.738593817 12.28703403 0 +45 1 -1.374031305 12.68094921 0 +46 1 -1.032890677 14.05965328 0 +47 1 -17.06649971 0.4695763588 0 +48 1 -15.70193768 0.8634915352 0 +49 1 -15.36079597 2.242195129 0 +50 1 -13.99623394 2.636110306 0 +51 1 -13.65509415 4.014813423 0 +52 1 -12.29053116 4.4087286 0 +53 1 -11.94939041 5.787432194 0 +54 1 -10.58482742 6.18134737 0 +55 1 -10.24368763 7.560050964 0 +56 1 -8.879125595 7.953966141 0 +57 1 -8.537984848 9.332669258 0 +58 1 -7.17342186 9.726584435 0 +59 1 -6.832281113 11.10528851 0 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0 +150 1 5.808859348 1.378703356 0 +151 1 4.444296837 1.772618532 0 +152 1 4.10315609 3.151321888 0 +153 1 2.738593817 3.545237064 0 +154 1 2.397453308 4.923940659 0 +155 1 1.032890677 5.317855835 0 +156 1 0.6917500496 6.696558952 0 +157 1 9.902546883 0.1969576627 0 +158 1 8.537984848 0.5908728838 0 +159 1 8.196844101 1.969576359 0 +160 1 6.832281113 2.363491535 0 +161 1 6.491140842 3.742195129 0 +162 1 5.126578331 4.136110306 0 +163 1 4.785437584 5.514813423 0 +164 1 3.420875072 5.9087286 0 +165 1 3.079734325 7.287432671 0 +166 1 1.715171933 7.681347847 0 +167 1 1.374031305 9.060050964 0 +168 1 12.29053116 0.7878305912 0 +169 1 10.92596912 1.181745768 0 +170 1 10.58482742 2.560449123 0 +171 1 9.220265388 2.9543643 0 +172 1 8.879125595 4.333067894 0 +173 1 7.514562607 4.72698307 0 +174 1 7.17342186 6.105686188 0 +175 1 5.808859348 6.499601364 0 +176 1 5.467719078 7.878305435 0 +177 1 4.10315609 8.272220612 0 +178 1 3.76201582 9.650923729 0 +179 1 2.397453308 10.04483986 0 +180 1 2.056312561 11.42354202 0 +181 1 0.6917501092 11.8174572 0 +182 1 0.3506094515 13.19616127 0 +183 1 14.67851543 1.378703356 0 +184 1 13.31395245 1.772618532 0 +185 1 12.97281265 3.151321888 0 +186 1 11.60824966 3.545237064 0 +187 1 11.26710892 4.923940659 0 +188 1 9.902546883 5.317855835 0 +189 1 9.561406136 6.696558952 0 +190 1 8.196844101 7.090474129 0 +191 1 7.855703354 8.4691782 0 +192 1 6.491140842 8.863093376 0 +193 1 6.150000095 10.24179649 0 +194 1 4.785437584 10.63571167 0 +195 1 4.444296837 12.01441574 0 +196 1 3.079734325 12.40833092 0 +197 1 2.738593817 13.78703308 0 +198 1 1.374031305 14.18094826 0 +199 1 18.77220345 0.1969576627 0 +200 1 17.40764046 0.5908728838 0 +201 1 17.06649971 1.969576359 0 +202 1 15.70193768 2.363491535 0 +203 1 15.36079597 3.742195129 0 +204 1 13.99623394 4.136110306 0 +205 1 13.65509415 5.514813423 0 +206 1 12.29053116 5.9087286 0 +207 1 11.94939041 7.287432671 0 +208 1 10.58482742 7.681347847 0 +209 1 10.24368763 9.060050964 0 +210 1 8.879125595 9.453966141 0 +211 1 8.537984848 10.83267021 0 +212 1 7.17342186 11.22658539 0 +213 1 6.832281113 12.60528755 0 +214 1 5.467719078 12.99920273 0 +215 1 5.126578331 14.37790775 0 +216 1 3.76201582 14.77182293 0 +217 1 21.16018677 0.7878305912 0 +218 1 19.79562569 1.181745768 0 +219 1 19.45448303 2.560449123 0 +220 1 18.08992195 2.9543643 0 +221 1 17.7487812 4.333067894 0 +222 1 16.38421822 4.72698307 0 +223 1 16.04307747 6.105686188 0 +224 1 14.67851543 6.499601364 0 +225 1 14.33737564 7.878305435 0 +226 1 12.97281265 8.272220612 0 +227 1 12.63167191 9.650923729 0 +228 1 11.26710892 10.04483986 0 +229 1 10.92596912 11.42354202 0 +230 1 9.561406136 11.8174572 0 +231 1 9.220265388 13.19616127 0 +232 1 7.855703354 13.59007645 0 +233 1 7.514562607 14.96878052 0 +234 1 6.150000095 15.36269569 0 +235 1 23.548172 1.378703356 0 +236 1 22.18360901 1.772618532 0 +237 1 21.84246826 3.151321888 0 +238 1 20.47790527 3.545237064 0 +239 1 20.13676643 4.923940659 0 +240 1 18.77220345 5.317855835 0 +241 1 18.4310627 6.696558952 0 +242 1 17.06649971 7.090474129 0 +243 1 16.72535896 8.4691782 0 +244 1 15.36079597 8.863093376 0 +245 1 15.01965618 10.24179649 0 +246 1 13.65509415 10.63571167 0 +247 1 13.31395245 12.01441574 0 +248 1 11.94939041 12.40833092 0 +249 1 11.60824966 13.78703308 0 +250 1 10.24368763 14.18094826 0 +251 1 24.57159233 2.363491535 0 +252 1 24.23045349 3.742195129 0 +253 1 22.8658905 4.136110306 0 +254 1 22.52474976 5.514813423 0 +255 1 21.16018677 5.9087286 0 +256 1 20.81904602 7.287432671 0 +257 1 19.45448303 7.681347847 0 +258 1 19.11334419 9.060050964 0 +259 1 17.7487812 9.453966141 0 +260 1 17.40764046 10.83267021 0 +261 1 16.04307747 11.22658539 0 +262 1 15.70193768 12.60528755 0 +263 1 14.33737564 12.99920273 0 +264 1 13.99623394 14.37790775 0 +265 1 12.63167191 14.77182293 0 +266 1 23.548172 6.499601364 0 +267 1 23.20703125 7.878305435 0 +268 1 21.84246826 8.272220612 0 +269 1 21.50132942 9.650923729 0 +270 1 20.13676643 10.04483986 0 +271 1 19.79562569 11.42354202 0 +272 1 18.4310627 11.8174572 0 +273 1 18.08992195 13.19616127 0 +274 1 16.72535896 13.59007645 0 +275 1 16.38421822 14.96878052 0 +276 1 15.01965618 15.36269569 0 +277 1 24.23045349 8.863093376 0 +278 1 23.88931274 10.24179649 0 +279 1 22.52474976 10.63571167 0 +280 1 22.18360901 12.01441574 0 +281 1 20.81904602 12.40833092 0 +282 1 20.47790527 13.78703308 0 +283 1 19.11334419 14.18094826 0 +284 1 24.57159233 12.60528755 0 +285 1 23.20703125 12.99920273 0 +286 1 22.8658905 14.37790775 0 +287 1 21.50132942 14.77182293 0 +288 1 23.88931274 15.36269569 0 diff --git a/materials/manual_inputs/11/11_5353_type1.input b/materials/manual_inputs/11/11_5353_type1.input new file mode 100755 index 0000000..a9f48b9 --- /dev/null +++ b/materials/manual_inputs/11/11_5353_type1.input @@ -0,0 +1,337 @@ +# LAMMPS data file written by OVITO +324 atoms +1 atom types +0 50.24000168 xlo xhi +0 17.21999931 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -1.651066542 0.7842857242 0 +2 1 -0.3322336078 1.311428547 0 +3 1 -4.085835457 1.135714293 0 +4 1 -2.767002344 1.662857056 0 +5 1 -2.564104795 3.068571329 0 +6 1 -1.245271802 3.595714331 0 +7 1 -1.042374492 5.001428604 0 +8 1 -6.723501205 0.08142857254 0 +9 1 -6.520604134 1.48714292 0 +10 1 -5.201770782 2.014285803 0 +11 1 -4.998873711 3.420000076 0 +12 1 -3.680040359 3.947143078 0 +13 1 -3.477143049 5.352857113 0 +14 1 -2.158309937 5.880000114 0 +15 1 -1.955412626 7.285714149 0 +16 1 -0.6365796924 7.812857151 0 +17 1 -0.4336822629 9.218570709 0 +18 1 -9.158269882 0.432857126 0 +19 1 -8.955371857 1.838571429 0 +20 1 -7.636539459 2.365714312 0 +21 1 -7.433642387 3.771428585 0 +22 1 -6.114809036 4.298571587 0 +23 1 -5.911911964 5.704285622 0 +24 1 -4.593078613 6.231428146 0 +25 1 -4.390181541 7.637143135 0 +26 1 -3.071348429 8.16428566 0 +27 1 -2.86845088 9.569999695 0 +28 1 -1.549618006 10.09714222 0 +29 1 -1.346720457 11.50285721 0 +30 1 -12.91187191 0.2571429014 0 +31 1 -11.59303761 0.7842857242 0 +32 1 -11.39014149 2.190000057 0 +33 1 -10.07130718 2.717143059 0 +34 1 -9.86841011 4.122857094 0 +35 1 -8.549577713 4.650000095 0 +36 1 -8.346680641 6.055714607 0 +37 1 -7.02784729 6.582857132 0 +38 1 -6.824950218 7.988571644 0 +39 1 -5.506116867 8.515714645 0 +40 1 -5.303219795 9.92142868 0 +41 1 -3.984386444 10.44857121 0 +42 1 -3.781489134 11.85428619 0 +43 1 -2.462656021 12.38142872 0 +44 1 -2.259758711 13.78714371 0 +45 1 -0.940925777 14.31428528 0 +46 1 -0.7380283475 15.72000027 0 +47 1 -15.34663963 0.6085714698 0 +48 1 -14.02780628 1.135714293 0 +49 1 -13.82491016 2.541428566 0 +50 1 -12.50607586 3.068571329 0 +51 1 -12.30317974 4.474286079 0 +52 1 -10.98434544 5.001428604 0 +53 1 -10.78144932 6.407142639 0 +54 1 -9.462615967 6.934285641 0 +55 1 -9.259717941 8.340000153 0 +56 1 -7.940885544 8.867142677 0 +57 1 -7.737988472 10.27285671 0 +58 1 -6.419155121 10.80000019 0 +59 1 -6.216258049 12.20571423 0 +60 1 -4.897424698 12.7328577 0 +61 1 -4.694527626 14.13857079 0 +62 1 -3.375694513 14.66571426 0 +63 1 -3.172796965 16.0714283 0 +64 1 -1.853963852 16.59857178 0 +65 1 -17.78140831 0.9600000381 0 +66 1 -16.46257591 1.48714292 0 +67 1 -16.25967789 2.892857075 0 +68 1 -14.94084454 3.420000076 0 +69 1 -14.73794842 4.825714111 0 +70 1 -13.41911411 5.352857113 0 +71 1 -13.21621799 6.758571148 0 +72 1 -11.89738369 7.285714149 0 +73 1 -11.69448757 8.691429138 0 +74 1 -10.37565327 9.218570709 0 +75 1 -10.17275715 10.6242857 0 +76 1 -8.853923798 11.15142822 0 +77 1 -8.651026726 12.55714321 0 +78 1 -7.332193375 13.08428574 0 +79 1 -7.129296303 14.48999977 0 +80 1 -5.810462952 15.0171423 0 +81 1 -5.60756588 16.42285728 0 +82 1 -4.288732529 16.95000076 0 +83 1 -20.21617699 1.311428547 0 +84 1 -18.89734459 1.838571429 0 +85 1 -18.69444656 3.244285822 0 +86 1 -17.37561417 3.771428585 0 +87 1 -17.17271614 5.17714262 0 +88 1 -15.85388279 5.704285622 0 +89 1 -15.65098572 7.110000134 0 +90 1 -14.33215237 7.637143135 0 +91 1 -14.12925625 9.04285717 0 +92 1 -12.81042194 9.569999695 0 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6.407142639 0 +123 1 -20.52052307 7.812857151 0 +124 1 -19.20169067 8.340000153 0 +125 1 -18.99879265 9.745714188 0 +126 1 -17.67996025 10.27285671 0 +127 1 -17.47706223 11.6785717 0 +128 1 -16.15822983 12.20571423 0 +129 1 -15.9553318 13.61142921 0 +130 1 -14.63649845 14.13857079 0 +131 1 -14.43360233 15.54428577 0 +132 1 -13.11476803 16.0714283 0 +133 1 -24.67991829 4.825714111 0 +134 1 -24.47702217 6.231428146 0 +135 1 -23.15818787 6.758571148 0 +136 1 -22.95529175 8.16428566 0 +137 1 -21.63645744 8.691428185 0 +138 1 -21.43356133 10.09714222 0 +139 1 -20.11472702 10.6242857 0 +140 1 -19.9118309 12.02999973 0 +141 1 -18.5929985 12.55714321 0 +142 1 -18.39010048 13.9628582 0 +143 1 -17.07126808 14.48999977 0 +144 1 -16.86837006 15.89571476 0 +145 1 -15.54953671 16.42285728 0 +146 1 -24.07122612 9.04285717 0 +147 1 -23.86833 10.44857121 0 +148 1 -22.5494957 10.97571373 0 +149 1 -22.34659958 12.38142872 0 +150 1 -21.02776527 12.9085722 0 +151 1 -20.82486916 14.31428528 0 +152 1 -19.50603676 14.84142876 0 +153 1 -19.30313873 16.24714279 0 +154 1 -17.98430634 16.77428627 0 +155 1 -24.78136826 12.7328577 0 +156 1 -23.46253395 13.26000023 0 +157 1 -23.25963783 14.66571426 0 +158 1 -21.94080353 15.19285679 0 +159 1 -21.73790741 16.59857178 0 +160 1 -20.4190731 17.12571335 0 +161 1 -24.3755722 15.54428577 0 +162 1 -24.17267609 16.95000076 0 +163 1 0.7380283475 4.199999992e-08 0 +164 1 3.172796965 0.351428628 0 +165 1 1.853963852 0.8785713911 0 +166 1 1.651066542 2.284285784 0 +167 1 0.3322336078 2.811428547 0 +168 1 5.60756588 0.7028571367 0 +169 1 4.288732529 1.230000019 0 +170 1 4.085835457 2.635714531 0 +171 1 2.767002344 3.162857056 0 +172 1 2.564104795 4.568571568 0 +173 1 1.245271802 5.095714569 0 +174 1 1.042374492 6.501428604 0 +175 1 8.042334557 1.054285765 0 +176 1 6.723501205 1.581428528 0 +177 1 6.520604134 2.987142801 0 +178 1 5.201770782 3.514285564 0 +179 1 4.998873711 4.920000076 0 +180 1 3.680040359 5.447142601 0 +181 1 3.477143049 6.85285759 0 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3.781489134 13.35428619 0 +213 1 2.462656021 13.88142776 0 +214 1 2.259758711 15.28714275 0 +215 1 0.940925777 15.81428528 0 +216 1 16.86837006 0.1757143289 0 +217 1 15.54953671 0.7028571367 0 +218 1 15.34663963 2.108571529 0 +219 1 14.02780628 2.635714531 0 +220 1 13.82491016 4.041428566 0 +221 1 12.50607586 4.568571568 0 +222 1 12.30317974 5.974285603 0 +223 1 10.98434544 6.501428604 0 +224 1 10.78144932 7.907142639 0 +225 1 9.462615967 8.434285164 0 +226 1 9.259717941 9.840000153 0 +227 1 7.940885544 10.36714363 0 +228 1 7.737988472 11.77285671 0 +229 1 6.419155121 12.30000019 0 +230 1 6.216258049 13.70571327 0 +231 1 4.897424698 14.23285675 0 +232 1 4.694527626 15.63857174 0 +233 1 3.375694513 16.16571426 0 +234 1 19.30313873 0.5271428823 0 +235 1 17.98430634 1.054285645 0 +236 1 17.78140831 2.460000038 0 +237 1 16.46257591 2.987142801 0 +238 1 16.25967789 4.392857075 0 +239 1 14.94084454 4.920000076 0 +240 1 14.73794842 6.325714588 0 +241 1 13.41911411 6.852856636 0 +242 1 13.21621799 8.258571625 0 +243 1 11.89738369 8.785714149 0 +244 1 11.69448757 10.19142914 0 +245 1 10.37565327 10.71857071 0 +246 1 10.17275715 12.1242857 0 +247 1 8.853923798 12.65142822 0 +248 1 8.651026726 14.05714226 0 +249 1 7.332193375 14.58428574 0 +250 1 7.129296303 15.98999977 0 +251 1 5.810462952 16.51714325 0 +252 1 21.73790741 0.8785715103 0 +253 1 20.4190731 1.405714273 0 +254 1 20.21617699 2.811428547 0 +255 1 18.89734459 3.338571548 0 +256 1 18.69444656 4.744285583 0 +257 1 17.37561417 5.271429062 0 +258 1 17.17271614 6.677143097 0 +259 1 15.85388279 7.204285622 0 +260 1 15.65098572 8.609999657 0 +261 1 14.33215237 9.137143135 0 +262 1 14.12925625 10.54285812 0 +263 1 12.81042194 11.06999969 0 +264 1 12.60752583 12.47571468 0 +265 1 11.28869152 13.00285721 0 +266 1 11.0857954 14.40857124 0 +267 1 9.766962051 14.93571377 0 +268 1 9.564064026 16.34142876 0 +269 1 8.245231628 16.86857033 0 +270 1 24.17267609 1.230000019 0 +271 1 22.85384178 1.757142782 0 +272 1 22.65094566 3.162857294 0 +273 1 21.33211136 3.689999819 0 +274 1 21.12921524 5.095714569 0 +275 1 19.81038284 5.622857094 0 +276 1 19.60748482 7.028571129 0 +277 1 18.28865242 7.55571413 0 +278 1 18.08575439 8.961428642 0 +279 1 16.766922 9.488571167 0 +280 1 16.56402397 10.8942852 0 +281 1 15.24519062 11.42142868 0 +282 1 15.0422945 12.82714272 0 +283 1 13.7234602 13.35428619 0 +284 1 13.52056408 14.75999928 0 +285 1 12.20172977 15.28714275 0 +286 1 11.99883366 16.69285774 0 +287 1 10.67999935 17.21999931 0 +288 1 23.76688004 4.041428566 0 +289 1 23.56398392 5.447142601 0 +290 1 22.24514961 5.974285603 0 +291 1 22.04225349 7.379999638 0 +292 1 20.72341919 7.907142639 0 +293 1 20.52052307 9.312857628 0 +294 1 19.20169067 9.840000153 0 +295 1 18.99879265 11.24571419 0 +296 1 17.67996025 11.77285671 0 +297 1 17.47706223 13.1785717 0 +298 1 16.15822983 13.70571327 0 +299 1 15.9553318 15.11142826 0 +300 1 14.63649845 15.63857174 0 +301 1 14.43360233 17.04428482 0 +302 1 24.67991829 6.325714111 0 +303 1 24.47702217 7.731428623 0 +304 1 23.15818787 8.258571625 0 +305 1 22.95529175 9.66428566 0 +306 1 21.63645744 10.19142914 0 +307 1 21.43356133 11.59714317 0 +308 1 20.11472702 12.1242857 0 +309 1 19.9118309 13.53000069 0 +310 1 18.5929985 14.05714226 0 +311 1 18.39010048 15.46285725 0 +312 1 17.07126808 15.98999977 0 +313 1 24.07122612 10.54285812 0 +314 1 23.86833 11.94857121 0 +315 1 22.5494957 12.47571468 0 +316 1 22.34659958 13.88142776 0 +317 1 21.02776527 14.40857124 0 +318 1 20.82486916 15.81428528 0 +319 1 19.50603676 16.34142876 0 +320 1 24.78136826 14.23285675 0 +321 1 23.46253395 14.75999928 0 +322 1 23.25963783 16.16571426 0 +323 1 21.94080353 16.69285583 0 +324 1 24.3755722 17.04428482 0 diff --git a/materials/manual_inputs/12/12_5353_type2.input b/materials/manual_inputs/12/12_5353_type2.input new file mode 100755 index 0000000..a0c3c82 --- /dev/null +++ b/materials/manual_inputs/12/12_5353_type2.input @@ -0,0 +1,337 @@ +# LAMMPS data file written by OVITO +324 atoms +1 atom types +0 49.72000122 xlo xhi +0 17.21999931 ylo yhi +0 12.00000095 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.408028394 3.977600116e-08 0 +2 1 -2.842797041 0.351428628 0 +3 1 -1.523964047 0.8785713911 0 +4 1 -1.321066618 2.284285784 0 +5 1 -0.00223360653 2.811428547 0 +6 1 -5.277565479 0.7028571963 0 +7 1 -3.958732605 1.230000019 0 +8 1 -3.755835056 2.635714293 0 +9 1 -2.437002182 3.162857294 0 +10 1 -2.234104872 4.568571568 0 +11 1 -0.9152718186 5.095714569 0 +12 1 -0.7123744488 6.501428604 0 +13 1 -7.712334156 1.054285765 0 +14 1 -6.393500805 1.581428647 0 +15 1 -6.190603733 2.98714304 0 +16 1 -4.871770859 3.514285564 0 +17 1 -4.66887331 4.920000076 0 +18 1 -3.350040436 5.447142601 0 +19 1 -3.147143126 6.85285759 0 +20 1 -1.828310132 7.380000114 0 +21 1 -1.625412822 8.785714149 0 +22 1 -0.3065796793 9.312857628 0 +23 1 -0.1036822945 10.71857166 0 +24 1 -10.35000038 0 0 +25 1 -10.14710331 1.405714393 0 +26 1 -8.828269958 1.932857156 0 +27 1 -8.625372887 3.338571548 0 +28 1 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6.590603828 2.98714304 0 +178 1 5.271770954 3.514285564 0 +179 1 5.068873405 4.920000076 0 +180 1 3.75004077 5.447142601 0 +181 1 3.547143221 6.85285759 0 +182 1 2.228310108 7.380000114 0 +183 1 2.025412798 8.785714149 0 +184 1 10.54710293 1.405714393 0 +185 1 9.228269577 1.932857156 0 +186 1 9.025372505 3.338571548 0 +187 1 7.706539631 3.865714312 0 +188 1 7.503642082 5.271428585 0 +189 1 6.184809208 5.798571587 0 +190 1 5.981911659 7.204285622 0 +191 1 4.663078785 7.731428623 0 +192 1 4.460181713 9.137143135 0 +193 1 3.141348124 9.66428566 0 +194 1 2.938450813 11.06999969 0 +195 1 1.619617939 11.59714317 0 +196 1 1.41672051 13.00285721 0 +197 1 0.09788753837 13.53000069 0 +198 1 -0.1050098613 14.93571472 0 +199 1 13.18476868 0.3514285684 0 +200 1 12.9818716 1.757143021 0 +201 1 11.66303825 2.284285784 0 +202 1 11.46014118 3.690000057 0 +203 1 10.14130783 4.217142582 0 +204 1 9.938410759 5.622857094 0 +205 1 8.619577408 6.150000095 0 +206 1 8.416680336 7.555714607 0 +207 1 7.097846985 8.082857132 0 +208 1 6.89495039 9.488572121 0 +209 1 5.576117039 10.01571465 0 +210 1 5.37321949 11.42142868 0 +211 1 4.054386616 11.94857216 0 +212 1 3.851489067 13.35428619 0 +213 1 2.532656193 13.88142967 0 +214 1 2.329758883 15.28714371 0 +215 1 1.01092577 15.81428623 0 +216 1 16.93836975 0.1757143289 0 +217 1 15.61953735 0.7028571367 0 +218 1 15.41663933 2.108571529 0 +219 1 14.09780693 2.635714293 0 +220 1 13.89490891 4.041428566 0 +221 1 12.57607651 4.568571568 0 +222 1 12.37317944 5.974286079 0 +223 1 11.05434704 6.501428604 0 +224 1 10.85144901 7.907143116 0 +225 1 9.532616615 8.434285164 0 +226 1 9.32971859 9.840000153 0 +227 1 8.010886192 10.36714363 0 +228 1 7.807988167 11.77285767 0 +229 1 6.489155293 12.30000019 0 +230 1 6.286257744 13.70571518 0 +231 1 4.96742487 14.23285675 0 +232 1 4.764527321 15.63857174 0 +233 1 3.445694447 16.16571426 0 +234 1 19.37313843 0.5271428823 0 +235 1 18.05430603 1.054285645 0 +236 1 17.851408 2.460000038 0 +237 1 16.53257561 2.98714304 0 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9.634064674 16.34142876 0 +269 1 8.315232277 16.86857033 0 +270 1 24.24267769 1.230000138 0 +271 1 22.92384338 1.757142782 0 +272 1 22.72094727 3.162857294 0 +273 1 21.40211296 3.690000057 0 +274 1 21.19921684 5.095714569 0 +275 1 19.88038254 5.622857094 0 +276 1 19.67748642 7.028572083 0 +277 1 18.35865211 7.555714607 0 +278 1 18.155756 8.961428642 0 +279 1 16.83692169 9.488572121 0 +280 1 16.63402557 10.89428616 0 +281 1 15.31519127 11.42142868 0 +282 1 15.1122942 12.82714367 0 +283 1 13.79346085 13.35428619 0 +284 1 13.59056377 14.76000023 0 +285 1 12.27173042 15.28714371 0 +286 1 12.06883335 16.69285774 0 +287 1 10.75 17.21999931 0 +288 1 25.35861015 2.108571291 0 +289 1 25.15571404 3.514286041 0 +290 1 23.83688164 4.041428566 0 +291 1 23.63398361 5.447143078 0 +292 1 22.31515121 5.974286079 0 +293 1 22.11225319 7.380000114 0 +294 1 20.79342079 7.907143116 0 +295 1 20.59052277 9.312857628 0 +296 1 19.27169037 9.840000153 0 +297 1 19.06879234 11.24571419 0 +298 1 17.74995995 11.77285767 0 +299 1 17.54706192 13.1785717 0 +300 1 16.22822952 13.70571518 0 +301 1 16.0253315 15.11142921 0 +302 1 14.7064991 15.63857174 0 +303 1 14.50360203 17.04428482 0 +304 1 23.22818947 8.258571625 0 +305 1 23.02529144 9.66428566 0 +306 1 21.70645905 10.19142914 0 +307 1 21.50356102 11.59714317 0 +308 1 20.18472862 12.1242857 0 +309 1 19.9818306 13.53000069 0 +310 1 18.6629982 14.05714226 0 +311 1 18.46010017 15.46285725 0 +312 1 17.14126778 15.99000072 0 +313 1 24.14122772 10.54285717 0 +314 1 23.9383297 11.94857216 0 +315 1 22.6194973 12.47571468 0 +316 1 22.41659927 13.88142967 0 +317 1 21.09776688 14.40857124 0 +318 1 20.89486885 15.81428623 0 +319 1 19.57603645 16.34142876 0 +320 1 25.05426598 12.82714367 0 +321 1 23.53253555 14.76000023 0 +322 1 23.32963943 16.16571426 0 +323 1 22.01080513 16.69285774 0 +324 1 24.44557381 17.04428482 0 diff --git a/materials/manual_inputs/13/13_5454.input b/materials/manual_inputs/13/13_5454.input new file mode 100755 index 0000000..230b4ef --- /dev/null +++ b/materials/manual_inputs/13/13_5454.input @@ -0,0 +1,373 @@ +# LAMMPS data file written by OVITO +360 atoms +1 atom types +0 50.06552124 xlo xhi +0 19.21321487 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.6053047776 0.9897073507 0 +2 1 -3.060258627 1.147192717 0 +3 1 -1.78731966 1.777134061 0 +4 1 -1.696395397 3.194502592 0 +5 1 -0.4234563112 3.824443817 0 +6 1 -0.332532078 5.241812706 0 +7 1 -5.515212536 1.304677963 0 +8 1 -4.242273331 1.934619546 0 +9 1 -4.151349545 3.351987839 0 +10 1 -2.878410339 3.981929064 0 +11 1 -2.787486076 5.399297714 0 +12 1 -1.514546871 6.029238701 0 +13 1 -1.423622608 7.44660759 0 +14 1 -8.061090469 0.0447951071 0 +15 1 -7.970166206 1.462163448 0 +16 1 -6.697227478 2.092104912 0 +17 1 -6.606302738 3.509473324 0 +18 1 -5.33336401 4.139414787 0 +19 1 -5.242440224 5.556783199 0 +20 1 -3.969501019 6.186724186 0 +21 1 -3.878576517 7.604093075 0 +22 1 -2.60563755 8.234034538 0 +23 1 -2.514713287 9.651402473 0 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13.58159065 10.50410175 0 +256 1 12.17374992 10.69167519 0 +257 1 11.63227272 12.00468826 0 +258 1 10.22443199 12.19225979 0 +259 1 9.682954788 13.50527287 0 +260 1 8.275114059 13.6928463 0 +261 1 7.733636379 15.00585938 0 +262 1 6.32579565 15.19343281 0 +263 1 24.19454575 4.126611233 0 +264 1 23.65306854 5.43962431 0 +265 1 22.24522781 5.627197266 0 +266 1 21.70375061 6.940209866 0 +267 1 20.29590797 7.127783298 0 +268 1 19.75443268 8.440795898 0 +269 1 18.34659195 8.628369331 0 +270 1 17.80511475 9.941381454 0 +271 1 16.39727402 10.12895489 0 +272 1 15.85579491 11.44196701 0 +273 1 14.44795513 11.6295414 0 +274 1 13.90647793 12.94255352 0 +275 1 12.49863625 13.13012695 0 +276 1 11.95715904 14.44313908 0 +277 1 10.54931831 14.63071251 0 +278 1 10.00784016 15.94372559 0 +279 1 24.51943207 6.565063477 0 +280 1 23.97795486 7.8780756 0 +281 1 22.57011414 8.065649033 0 +282 1 22.02863693 9.378662109 0 +283 1 20.6207962 9.566234589 0 +284 1 20.079319 10.87924862 0 +285 1 18.67147827 11.06682014 0 +286 1 18.13000107 12.37983322 0 +287 1 16.72216034 12.56740665 0 +288 1 16.18068314 13.88041973 0 +289 1 14.7728405 14.06799316 0 +290 1 14.2313633 15.38100624 0 +291 1 12.82352352 15.56857872 0 +292 1 24.8443203 9.003515244 0 +293 1 24.30284309 10.31652832 0 +294 1 22.89500046 10.50410175 0 +295 1 22.35352325 11.81711388 0 +296 1 20.94568253 12.00468636 0 +297 1 20.40420532 13.31769943 0 +298 1 18.99636459 13.50527287 0 +299 1 18.45488739 14.81828594 0 +300 1 17.04704475 15.00585938 0 +301 1 24.62772751 12.75498009 0 +302 1 23.21988678 12.94255352 0 +303 1 22.67840958 14.2555666 0 +304 1 21.27056885 14.44313908 0 +305 1 20.72909164 15.7561512 0 +306 1 19.32125092 15.94372559 0 +307 1 24.95261383 15.19343281 0 +308 1 23.5447731 15.38100624 0 diff --git a/materials/manual_inputs/15/15_6161_type2.input b/materials/manual_inputs/15/15_6161_type2.input new file mode 100755 index 0000000..47da584 --- /dev/null +++ b/materials/manual_inputs/15/15_6161_type2.input @@ -0,0 +1,317 @@ +# LAMMPS data file written by OVITO +304 atoms +1 atom types +0 50.4109993 xlo xhi +0 16.13129807 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -3.884999752 0.3757324219 0 +2 1 -2.477159023 0.5633056164 0 +3 1 -1.935681581 1.876318336 0 +4 1 -0.5278406143 2.063891411 0 +5 1 -6.700681686 0.0005858980003 0 +6 1 -6.159204483 1.313598633 0 +7 1 -4.751363277 1.501171708 0 +8 1 -4.209886074 2.814184427 0 +9 1 -2.802045345 3.001757622 0 +10 1 -2.260567904 4.314770222 0 +11 1 -0.8527269363 4.502343655 0 +12 1 -0.3112496436 5.815356255 0 +13 1 -10.38272762 0.7508789301 0 +14 1 -8.974886894 0.9384521246 0 +15 1 -8.433409691 2.251464844 0 +16 1 -7.025568008 2.439038038 0 +17 1 -6.484090805 3.752050638 0 +18 1 -5.076250076 3.939623833 0 +19 1 -4.534772873 5.252636909 0 +20 1 -3.126931429 5.440209389 0 +21 1 -2.585454226 6.753222466 0 +22 1 -1.177613378 6.940795898 0 +23 1 -0.6361359954 8.253808975 0 +24 1 -14.60625076 0.1881591827 0 +25 1 -13.19840908 0.3757323623 0 +26 1 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0 +177 1 5.076250076 5.439623833 0 +178 1 4.534772873 6.752636433 0 +179 1 3.126931429 6.940209866 0 +180 1 2.585454226 8.253222466 0 +181 1 1.177613378 8.440795898 0 +182 1 0.6361359954 9.753808022 0 +183 1 16.5555687 0.1875732839 0 +184 1 15.14772797 0.3751464486 0 +185 1 14.60625076 1.688159108 0 +186 1 13.19840908 1.875732422 0 +187 1 12.65693188 3.188745022 0 +188 1 11.24909019 3.376318216 0 +189 1 10.70761299 4.689331055 0 +190 1 9.299773216 4.876904011 0 +191 1 8.758295059 6.189916611 0 +192 1 7.35045433 6.377490044 0 +193 1 6.808977127 7.69050312 0 +194 1 5.401136398 7.8780756 0 +195 1 4.859658718 9.191088676 0 +196 1 3.451817989 9.378662109 0 +197 1 2.910340786 10.69167519 0 +198 1 1.5024997 10.87924767 0 +199 1 0.961022377 12.19225979 0 +200 1 18.82977295 1.125439525 0 +201 1 17.42193222 1.313012719 0 +202 1 16.88045502 2.626025438 0 +203 1 15.47261333 2.813598633 0 +204 1 14.93113613 4.126611233 0 +205 1 13.52329636 4.314184666 0 +206 1 12.98181915 5.627197266 0 +207 1 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14.06799316 0 +238 1 4.101590633 14.2555666 0 +239 1 3.56011343 15.56857872 0 +240 1 2.152272463 15.7561512 0 +241 1 23.91965866 1.688159108 0 +242 1 23.37818146 3.001172066 0 +243 1 21.97034073 3.188745022 0 +244 1 21.42886353 4.501757622 0 +245 1 20.0210228 4.689331055 0 +246 1 19.47954559 6.002344131 0 +247 1 18.07170486 6.189916611 0 +248 1 17.53022766 7.502929688 0 +249 1 16.12238693 7.69050312 0 +250 1 15.58090973 9.003515244 0 +251 1 14.173069 9.191088676 0 +252 1 13.63159084 10.50410175 0 +253 1 12.22375011 10.69167519 0 +254 1 11.68227291 12.00468826 0 +255 1 10.27443123 12.19225979 0 +256 1 9.732954025 13.50527287 0 +257 1 8.325113297 13.6928463 0 +258 1 7.78363657 15.00585938 0 +259 1 6.375795364 15.19343281 0 +260 1 24.24454689 4.126611233 0 +261 1 23.70306969 5.43962431 0 +262 1 22.29522705 5.627197266 0 +263 1 21.75374985 6.940209866 0 +264 1 20.34590912 7.127783298 0 +265 1 19.80443192 8.440795898 0 +266 1 18.39659119 8.628369331 0 +267 1 17.85511398 9.941381454 0 +268 1 16.44727325 10.12895489 0 +269 1 15.90579605 11.44196701 0 +270 1 14.49795532 11.6295414 0 +271 1 13.95647812 12.94255352 0 +272 1 12.54863644 13.13012695 0 +273 1 12.00715923 14.44313908 0 +274 1 10.5993185 14.63071251 0 +275 1 10.0578413 15.94372559 0 +276 1 24.56943321 6.565063477 0 +277 1 24.02795601 7.8780756 0 +278 1 22.62011528 8.065649033 0 +279 1 22.07863808 9.378662109 0 +280 1 20.67079544 9.566234589 0 +281 1 20.12931824 10.87924862 0 +282 1 18.72147751 11.06682014 0 +283 1 18.18000031 12.37983322 0 +284 1 16.77215958 12.56740665 0 +285 1 16.23068237 13.88041973 0 +286 1 14.82284069 14.06799316 0 +287 1 14.28136349 15.38100624 0 +288 1 12.87352371 15.56857872 0 +289 1 24.89431763 9.003515244 0 +290 1 24.35284042 10.31652832 0 +291 1 22.9450016 10.50410175 0 +292 1 22.4035244 11.81711388 0 +293 1 20.99568176 12.00468636 0 +294 1 20.45420456 13.31769943 0 +295 1 19.04636383 13.50527287 0 +296 1 18.50488663 14.81828594 0 +297 1 17.0970459 15.00585938 0 +298 1 24.67772675 12.75498009 0 +299 1 23.26988602 12.94255352 0 +300 1 22.72840881 14.2555666 0 +301 1 21.32056999 14.44313908 0 +302 1 20.77909279 15.7561512 0 +303 1 19.37125015 15.94372559 0 +304 1 23.59477234 15.38100624 0 diff --git a/materials/manual_inputs/17/17_4233.input b/materials/manual_inputs/17/17_4233.input new file mode 100755 index 0000000..6273db3 --- /dev/null +++ b/materials/manual_inputs/17/17_4233.input @@ -0,0 +1,249 @@ +# LAMMPS data file written by OVITO +236 atoms +1 atom types +0 49.06700134 xlo xhi +0 12.8998003 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.4935735166 0.5832820535 0 +2 1 -2.976144314 0.5832820535 0 +3 1 -1.734858751 1.29993844 0 +4 1 -1.734858751 2.733251333 0 +5 1 -0.4935735166 3.449907541 0 +6 1 -0.4935735166 4.883220673 0 +7 1 -5.458714962 0.5832820535 0 +8 1 -4.217429638 1.29993844 0 +9 1 -4.217429638 2.733251333 0 +10 1 -2.976144314 3.449907541 0 +11 1 -2.976144314 4.883220673 0 +12 1 -1.734858751 5.599876881 0 +13 1 -1.734858751 7.033189774 0 +14 1 -0.4935735166 7.749845982 0 +15 1 -0.4935735166 9.183158875 0 +16 1 -7.941285133 0.5832820535 0 +17 1 -6.700000286 1.29993844 0 +18 1 -6.700000286 2.733251333 0 +19 1 -5.458714962 3.449907541 0 +20 1 -5.458714962 4.883220673 0 +21 1 -4.217429638 5.599876881 0 +22 1 -4.217429638 7.033189774 0 +23 1 -2.976144314 7.749845982 0 +24 1 -2.976144314 9.183158875 0 +25 1 -1.734858751 9.899815559 0 +26 1 -1.734858751 11.33312893 0 +27 1 -0.4935735166 12.04978466 0 +28 1 -10.42385578 0.5832820535 0 +29 1 -9.182570457 1.29993844 0 +30 1 -9.182570457 2.733251333 0 +31 1 -7.941285133 3.449907541 0 +32 1 -7.941285133 4.883220673 0 +33 1 -6.700000286 5.599876881 0 +34 1 -6.700000286 7.033189774 0 +35 1 -5.458714962 7.749845982 0 +36 1 -5.458714962 9.183158875 0 +37 1 -4.217429638 9.899815559 0 +38 1 -4.217429638 11.33312893 0 +39 1 -2.976144314 12.04978466 0 +40 1 -12.90642643 0.5832820535 0 +41 1 -11.66514206 1.29993844 0 +42 1 -11.66514206 2.733251333 0 +43 1 -10.42385578 3.449907541 0 +44 1 -10.42385578 4.883220673 0 +45 1 -9.182570457 5.599876881 0 +46 1 -9.182570457 7.033189774 0 +47 1 -7.941285133 7.749845982 0 +48 1 -7.941285133 9.183158875 0 +49 1 -6.700000286 9.899815559 0 +50 1 -6.700000286 11.33312893 0 +51 1 -5.458714962 12.04978466 0 +52 1 -15.38899708 0.5832820535 0 +53 1 -14.14771175 1.29993844 0 +54 1 -14.14771175 2.733251333 0 +55 1 -12.90642643 3.449907541 0 +56 1 -12.90642643 4.883220673 0 +57 1 -11.66514206 5.599876881 0 +58 1 -11.66514206 7.033189774 0 +59 1 -10.42385578 7.749845982 0 +60 1 -10.42385578 9.183158875 0 +61 1 -9.182570457 9.899815559 0 +62 1 -9.182570457 11.33312893 0 +63 1 -7.941285133 12.04978466 0 +64 1 -17.87156677 0.5832820535 0 +65 1 -16.63028145 1.29993844 0 +66 1 -16.63028145 2.733251333 0 +67 1 -15.38899708 3.449907541 0 +68 1 -15.38899708 4.883220673 0 +69 1 -14.14771175 5.599876881 0 +70 1 -14.14771175 7.033189774 0 +71 1 -12.90642643 7.749845982 0 +72 1 -12.90642643 9.183158875 0 +73 1 -11.66514206 9.899815559 0 +74 1 -11.66514206 11.33312893 0 +75 1 -10.42385578 12.04978466 0 +76 1 -20.35413933 0.5832820535 0 +77 1 -19.112854 1.29993844 0 +78 1 -19.112854 2.733251333 0 +79 1 -17.87156677 3.449907541 0 +80 1 -17.87156677 4.883220673 0 +81 1 -16.63028145 5.599876881 0 +82 1 -16.63028145 7.033189774 0 +83 1 -15.38899708 7.749845982 0 +84 1 -15.38899708 9.183158875 0 +85 1 -14.14771175 9.899815559 0 +86 1 -14.14771175 11.33312893 0 +87 1 -12.90642643 12.04978466 0 +88 1 -22.83670998 0.5832820535 0 +89 1 -21.59542465 1.29993844 0 +90 1 -21.59542465 2.733251333 0 +91 1 -20.35413933 3.449907541 0 +92 1 -20.35413933 4.883220673 0 +93 1 -19.112854 5.599876881 0 +94 1 -19.112854 7.033189774 0 +95 1 -17.87156677 7.749845982 0 +96 1 -17.87156677 9.183158875 0 +97 1 -16.63028145 9.899815559 0 +98 1 -16.63028145 11.33312893 0 +99 1 -15.38899708 12.04978466 0 +100 1 -24.0779953 1.29993844 0 +101 1 -24.0779953 2.733251333 0 +102 1 -22.83670998 3.449907541 0 +103 1 -22.83670998 4.883220673 0 +104 1 -21.59542465 5.599876881 0 +105 1 -21.59542465 7.033189774 0 +106 1 -20.35413933 7.749845982 0 +107 1 -20.35413933 9.183158875 0 +108 1 -19.112854 9.899815559 0 +109 1 -19.112854 11.33312893 0 +110 1 -17.87156677 12.04978466 0 +111 1 -24.0779953 5.599876881 0 +112 1 -24.0779953 7.033189774 0 +113 1 -22.83670998 7.749845982 0 +114 1 -22.83670998 9.183158875 0 +115 1 -21.59542465 9.899815559 0 +116 1 -21.59542465 11.33312893 0 +117 1 -20.35413933 12.04978466 0 +118 1 -24.0779953 9.899815559 0 +119 1 -24.0779953 11.33312893 0 +120 1 -22.83670998 12.04978466 0 +121 1 2.140102863 0.9214154482 0 +122 1 0.810154438 1.382123113 0 +123 1 0.5441647172 2.764246225 0 +124 1 4.800000191 0 0 +125 1 4.53401041 1.382123113 0 +126 1 3.204061747 1.842830896 0 +127 1 2.938071966 3.22495389 0 +128 1 1.60812366 3.685661793 0 +129 1 1.34213376 5.067784786 0 +130 1 8.523856163 3.925360303e-08 0 +131 1 7.193907738 0.4607077241 0 +132 1 6.927917957 1.842830896 0 +133 1 5.597969055 2.303538561 0 +134 1 5.331979752 3.685661793 0 +135 1 4.002031326 4.146369457 0 +136 1 3.736041307 5.528492451 0 +137 1 2.406092644 5.989200115 0 +138 1 2.140102863 7.371323586 0 +139 1 10.91776371 0.4607077539 0 +140 1 9.587815285 0.9214154482 0 +141 1 9.321825027 2.303538561 0 +142 1 7.991877079 2.764246225 0 +143 1 7.725886822 4.146369457 0 +144 1 6.39593792 4.607077122 0 +145 1 6.129948616 5.989200115 0 +146 1 4.800000191 6.44990778 0 +147 1 4.53401041 7.832030773 0 +148 1 3.204061747 8.292738914 0 +149 1 2.938071966 9.674861908 0 +150 1 1.60812366 10.13556957 0 +151 1 1.34213376 11.51769257 0 +152 1 13.3116703 0.9214154482 0 +153 1 11.98172283 1.382123113 0 +154 1 11.71573257 2.764246225 0 +155 1 10.38578415 3.22495389 0 +156 1 10.11979485 4.607077122 0 +157 1 8.789845467 5.067784786 0 +158 1 8.523856163 6.44990778 0 +159 1 7.193907738 6.910614967 0 +160 1 6.927917957 8.292738914 0 +161 1 5.597969055 8.753445625 0 +162 1 5.331979752 10.13556957 0 +163 1 4.002031326 10.59627724 0 +164 1 3.736041307 11.97840023 0 +165 1 2.406092644 12.43910885 0 +166 1 15.97156811 0 0 +167 1 15.7055788 1.382123113 0 +168 1 14.37563038 1.842830896 0 +169 1 14.10964012 3.22495389 0 +170 1 12.77969074 3.685661793 0 +171 1 12.51370239 5.067784786 0 +172 1 11.18375397 5.528492451 0 +173 1 10.91776371 6.910615921 0 +174 1 9.587815285 7.371323586 0 +175 1 9.321825027 8.753445625 0 +176 1 7.991877079 9.214154243 0 +177 1 7.725886822 10.59627724 0 +178 1 6.39593792 11.0569849 0 +179 1 6.129948616 12.43910885 0 +180 1 19.69542503 3.925360303e-08 0 +181 1 18.36547661 0.4607077241 0 +182 1 18.0994854 1.842830896 0 +183 1 16.76953697 2.303538561 0 +184 1 16.50354767 3.685661793 0 +185 1 15.17359829 4.146369457 0 +186 1 14.90760899 5.528492451 0 +187 1 13.57766056 5.989200115 0 +188 1 13.3116703 7.371323586 0 +189 1 11.98172283 7.832030773 0 +190 1 11.71573257 9.214154243 0 +191 1 10.38578415 9.674861908 0 +192 1 10.11979485 11.0569849 0 +193 1 8.789845467 11.51769257 0 +194 1 22.08933258 0.4607077539 0 +195 1 20.75938225 0.9214154482 0 +196 1 20.49339294 2.303538561 0 +197 1 19.16344452 2.764246225 0 +198 1 18.89745522 4.146369457 0 +199 1 17.56750679 4.607077122 0 +200 1 17.30151558 5.989200115 0 +201 1 15.97156811 6.44990778 0 +202 1 15.7055788 7.832030773 0 +203 1 14.37563038 8.292738914 0 +204 1 14.10964012 9.674861908 0 +205 1 12.77969074 10.13556957 0 +206 1 12.51370239 11.51769257 0 +207 1 11.18375397 11.97840023 0 +208 1 23.15328979 1.382123113 0 +209 1 22.88730049 2.764246225 0 +210 1 21.55735207 3.22495389 0 +211 1 21.29136276 4.607077122 0 +212 1 19.96141434 5.067784786 0 +213 1 19.69542503 6.44990778 0 +214 1 18.36547661 6.910614967 0 +215 1 18.0994854 8.292738914 0 +216 1 16.76953697 8.753445625 0 +217 1 16.50354767 10.13556957 0 +218 1 15.17359829 10.59627724 0 +219 1 14.90760899 11.97840023 0 +220 1 13.57766056 12.43910885 0 +221 1 23.95125961 3.685661793 0 +222 1 23.68527031 5.067784786 0 +223 1 22.35532188 5.528492451 0 +224 1 22.08933258 6.910615921 0 +225 1 20.75938225 7.371323586 0 +226 1 20.49339294 8.753445625 0 +227 1 19.16344452 9.214154243 0 +228 1 18.89745522 10.59627724 0 +229 1 17.56750679 11.0569849 0 +230 1 17.30151558 12.43910885 0 +231 1 23.15328979 7.832030773 0 +232 1 22.88730049 9.214154243 0 +233 1 21.55735207 9.674861908 0 +234 1 21.29136276 11.0569849 0 +235 1 19.96141434 11.51769257 0 +236 1 22.35532188 11.97840023 0 diff --git a/materials/manual_inputs/18/18_5344.input b/materials/manual_inputs/18/18_5344.input new file mode 100755 index 0000000..5f35095 --- /dev/null +++ b/materials/manual_inputs/18/18_5344.input @@ -0,0 +1,323 @@ +# LAMMPS data file written by OVITO +310 atoms +1 atom types +0 48.70410156 xlo xhi +0 17.13170052 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -2.851296425 0.3496263623 0 +2 1 -1.539226651 0.8740659356 0 +3 1 -1.3373698 2.272571325 0 +4 1 -5.273578644 0.6992527246 0 +5 1 -3.961509228 1.223692179 0 +6 1 -3.759652376 2.622197628 0 +7 1 -2.447582483 3.146637201 0 +8 1 -2.245725632 4.545142651 0 +9 1 -0.9336561561 5.069581985 0 +10 1 -0.7317992449 6.468087673 0 +11 1 -7.695860863 1.048879147 0 +12 1 -6.38379097 1.573318601 0 +13 1 -6.181934834 2.971823931 0 +14 1 -4.869864941 3.496263742 0 +15 1 -4.668008327 4.894768715 0 +16 1 -3.355938435 5.41920805 0 +17 1 -3.154081583 6.817713737 0 +18 1 -1.842012048 7.342153072 0 +19 1 -1.640155077 8.74065876 0 +20 1 -0.3280855119 9.265097618 0 +21 1 -0.1262286454 10.66360378 0 +22 1 -10.11814308 1.398505449 0 +23 1 -8.806074142 1.922944784 0 +24 1 -8.604216576 3.321450233 0 +25 1 -7.29214716 3.845889568 0 +26 1 -7.090290546 5.244395256 0 +27 1 -5.778220654 5.768834591 0 +28 1 -5.57636404 7.167340279 0 +29 1 -4.264294624 7.691779137 0 +30 1 -4.062437534 9.090285301 0 +31 1 -2.75036788 9.614725113 0 +32 1 -2.548511028 11.01323032 0 +33 1 -1.236441374 11.53766918 0 +34 1 -1.034584522 12.93617535 0 +35 1 -12.74228287 0.3496263623 0 +36 1 -12.54042625 1.748131871 0 +37 1 -11.22835636 2.272571325 0 +38 1 -11.02649879 3.671076536 0 +39 1 -9.714429855 4.195516109 0 +40 1 -9.512573242 5.594021797 0 +41 1 -8.200503349 6.118460655 0 +42 1 -7.998646259 7.516966343 0 +43 1 -6.686576843 8.041405678 0 +44 1 -6.48472023 9.439911842 0 +45 1 -5.172650337 9.9643507 0 +46 1 -4.970793247 11.36285591 0 +47 1 -3.658723593 11.88729572 0 +48 1 -3.456866741 13.28580093 0 +49 1 -2.144797325 13.81024075 0 +50 1 -1.942940474 15.20874596 0 +51 1 -16.47663498 0.174813211 0 +52 1 -15.16456604 0.6992527246 0 +53 1 -14.96270752 2.097758055 0 +54 1 -13.65063858 2.622197628 0 +55 1 -13.44878197 4.020702839 0 +56 1 -12.13671207 4.545142651 0 +57 1 -11.93485546 5.943647861 0 +58 1 -10.62278557 6.468087673 0 +59 1 -10.42092896 7.866592884 0 +60 1 -9.108859062 8.391032219 0 +61 1 -8.907002449 9.78953743 0 +62 1 -7.594932556 10.31397724 0 +63 1 -7.393075943 11.71248245 0 +64 1 -6.081006527 12.23692131 0 +65 1 -5.879149437 13.63542747 0 +66 1 -4.567079544 14.15986633 0 +67 1 -4.365222931 15.5583725 0 +68 1 -3.053153276 16.08281136 0 +69 1 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7.220000744 5.71056366 0 +191 1 5.983626842 6.424384594 0 +192 1 5.983626842 7.852025032 0 +193 1 4.747253895 8.56584549 0 +194 1 4.747253895 9.993486404 0 +195 1 3.510880232 10.70730686 0 +196 1 3.510880232 12.13494778 0 +197 1 2.274507046 12.84876919 0 +198 1 2.274507046 14.27640915 0 +199 1 1.03813374 14.99022961 0 +200 1 1.03813374 16.41787148 0 +201 1 12.16549301 0 0 +202 1 12.16549301 1.427640915 0 +203 1 10.92912006 2.141461372 0 +204 1 10.92912006 3.569102287 0 +205 1 9.692747116 4.282922745 0 +206 1 9.692747116 5.71056366 0 +207 1 8.456373215 6.424384594 0 +208 1 8.456373215 7.852025032 0 +209 1 7.220000744 8.56584549 0 +210 1 7.220000744 9.993486404 0 +211 1 5.983626842 10.70730686 0 +212 1 5.983626842 12.13494778 0 +213 1 4.747253895 12.84876919 0 +214 1 4.747253895 14.27640915 0 +215 1 3.510880232 14.99022961 0 +216 1 3.510880232 16.41787148 0 +217 1 14.63824081 0 0 +218 1 14.63824081 1.427640915 0 +219 1 13.40186691 2.141461372 0 +220 1 13.40186691 3.569102287 0 +221 1 12.16549301 4.282922745 0 +222 1 12.16549301 5.71056366 0 +223 1 10.92912006 6.424384594 0 +224 1 10.92912006 7.852025032 0 +225 1 9.692747116 8.56584549 0 +226 1 9.692747116 9.993486404 0 +227 1 8.456373215 10.70730686 0 +228 1 8.456373215 12.13494778 0 +229 1 7.220000744 12.84876919 0 +230 1 7.220000744 14.27640915 0 +231 1 5.983626842 14.99022961 0 +232 1 5.983626842 16.41787148 0 +233 1 17.11098671 0 0 +234 1 17.11098671 1.427640915 0 +235 1 15.87461376 2.141461372 0 +236 1 15.87461376 3.569102287 0 +237 1 14.63824081 4.282922745 0 +238 1 14.63824081 5.71056366 0 +239 1 13.40186691 6.424384594 0 +240 1 13.40186691 7.852025032 0 +241 1 12.16549301 8.56584549 0 +242 1 12.16549301 9.993486404 0 +243 1 10.92912006 10.70730686 0 +244 1 10.92912006 12.13494778 0 +245 1 9.692747116 12.84876919 0 +246 1 9.692747116 14.27640915 0 +247 1 8.456373215 14.99022961 0 +248 1 8.456373215 16.41787148 0 +249 1 19.5837326 0 0 +250 1 19.5837326 1.427640915 0 +251 1 18.34736061 2.141461372 0 +252 1 18.34736061 3.569102287 0 +253 1 17.11098671 4.282922745 0 +254 1 17.11098671 5.71056366 0 +255 1 15.87461376 6.424384594 0 +256 1 15.87461376 7.852025032 0 +257 1 14.63824081 8.56584549 0 +258 1 14.63824081 9.993486404 0 +259 1 13.40186691 10.70730686 0 +260 1 13.40186691 12.13494778 0 +261 1 12.16549301 12.84876919 0 +262 1 12.16549301 14.27640915 0 +263 1 10.92912006 14.99022961 0 +264 1 10.92912006 16.41787148 0 +265 1 22.05648041 0 0 +266 1 22.05648041 1.427640915 0 +267 1 20.82010651 2.141461372 0 +268 1 20.82010651 3.569102287 0 +269 1 19.5837326 4.282922745 0 +270 1 19.5837326 5.71056366 0 +271 1 18.34736061 6.424384594 0 +272 1 18.34736061 7.852025032 0 +273 1 17.11098671 8.56584549 0 +274 1 17.11098671 9.993486404 0 +275 1 15.87461376 10.70730686 0 +276 1 15.87461376 12.13494778 0 +277 1 14.63824081 12.84876919 0 +278 1 14.63824081 14.27640915 0 +279 1 13.40186691 14.99022961 0 +280 1 13.40186691 16.41787148 0 +281 1 23.2928524 2.141461372 0 +282 1 23.2928524 3.569102287 0 +283 1 22.05648041 4.282922745 0 +284 1 22.05648041 5.71056366 0 +285 1 20.82010651 6.424384594 0 +286 1 20.82010651 7.852025032 0 +287 1 19.5837326 8.56584549 0 +288 1 19.5837326 9.993486404 0 +289 1 18.34736061 10.70730686 0 +290 1 18.34736061 12.13494778 0 +291 1 17.11098671 12.84876919 0 +292 1 17.11098671 14.27640915 0 +293 1 15.87461376 14.99022961 0 +294 1 15.87461376 16.41787148 0 +295 1 22.05648041 8.56584549 0 +296 1 22.05648041 9.993486404 0 +297 1 20.82010651 10.70730686 0 +298 1 20.82010651 12.13494778 0 +299 1 19.5837326 12.84876919 0 +300 1 19.5837326 14.27640915 0 +301 1 18.34736061 14.99022961 0 +302 1 18.34736061 16.41787148 0 +303 1 23.2928524 10.70730686 0 +304 1 23.2928524 12.13494778 0 +305 1 22.05648041 12.84876919 0 +306 1 22.05648041 14.27640915 0 +307 1 20.82010651 14.99022961 0 +308 1 20.82010651 16.41787148 0 +309 1 23.2928524 14.99022961 0 +310 1 23.2928524 16.41787148 0 diff --git a/materials/manual_inputs/19/19_5362.input b/materials/manual_inputs/19/19_5362.input new file mode 100755 index 0000000..d0d3759 --- /dev/null +++ b/materials/manual_inputs/19/19_5362.input @@ -0,0 +1,335 @@ +# LAMMPS data file written by OVITO +322 atoms +1 atom types +0 49.42539978 xlo xhi +0 17.47970009 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -1.65405786 -0.1000000387 0 +2 1 -4.182954311 0.6722944975 0 +3 1 -2.824431419 1.008441687 0 +4 1 -2.436282158 2.353030682 0 +5 1 -0.6000000238 2.899999857 0 +6 1 -0.5 4.300000191 0 +7 1 -6.899999619 0 0 +8 1 -6.511850357 1.344588995 0 +9 1 -5.153327942 1.680736184 0 +10 1 -4.765178204 3.02532506 0 +11 1 -3.40665555 3.361472368 0 +12 1 -3.01850605 4.706061363 0 +13 1 -1.659983158 5.042208672 0 +14 1 -1.271833897 6.386797905 0 +15 1 -10.58741951 0.3361472785 0 +16 1 -9.228896141 0.6722944379 0 +17 1 -8.84074688 2.016883373 0 +18 1 -7.482223988 2.353030682 0 +19 1 -7.094074726 3.697619677 0 +20 1 -5.735551834 4.033766747 0 +21 1 -5.347402573 5.378355503 0 +22 1 -3.988879681 5.714502811 0 +23 1 -3.600729942 7.059091568 0 +24 1 -2.242207289 7.395238876 0 +25 1 -1.854057908 8.73982811 0 +26 1 -12.91631508 1.008441687 0 +27 1 -11.55779266 1.344588876 0 +28 1 -11.1696434 2.68917799 0 +29 1 -9.811120033 3.02532506 0 +30 1 -9.422970772 4.369914055 0 +31 1 -8.064448357 4.706061363 0 +32 1 -7.676298618 6.05065012 0 +33 1 -6.317775726 6.386797905 0 +34 1 -5.929626465 7.731386662 0 +35 1 -4.571103573 8.067533493 0 +36 1 -4.182954311 9.412122726 0 +37 1 -2.824431419 9.748269081 0 +38 1 -2.436282158 11.09285927 0 +39 1 -1.077759147 11.42900562 0 +40 1 -0.689609766 12.77359581 0 +41 1 -16.99188423 3.954032124e-08 0 +42 1 -15.63336182 0.3361472189 0 +43 1 -15.24521255 1.680736184 0 +44 1 -13.88668919 2.016883373 0 +45 1 -13.49853992 3.361472368 0 +46 1 -12.14001656 3.697619438 0 +47 1 -11.75186729 5.042208672 0 +48 1 -10.39334488 5.378355503 0 +49 1 -10.00519562 6.722944736 0 +50 1 -8.646672249 7.059091568 0 +51 1 -8.258522987 8.403680801 0 +52 1 -6.899999619 8.73982811 0 +53 1 -6.511850357 10.08441734 0 +54 1 -5.153327942 10.4205637 0 +55 1 -4.765178204 11.76515293 0 +56 1 -3.40665555 12.10130024 0 +57 1 -3.01850605 13.44588947 0 +58 1 -1.659983158 13.78203678 0 +59 1 -1.171833873 15.32662582 0 +60 1 -19.3207798 0.6722944975 0 +61 1 -17.96225739 1.008441687 0 +62 1 -17.57410812 2.353030682 0 +63 1 -16.21558571 2.689177752 0 +64 1 -15.82743549 4.033766747 0 +65 1 -14.46891308 4.369914055 0 +66 1 -14.08076382 5.714502811 0 +67 1 -12.7222414 6.05065012 0 +68 1 -12.33409119 7.395238876 0 +69 1 -10.97556782 7.731386662 0 +70 1 -10.58741951 9.075975418 0 +71 1 -9.228896141 9.412122726 0 +72 1 -8.84074688 10.75671101 0 +73 1 -7.482223988 11.09285927 0 +74 1 -7.094074726 12.43744659 0 +75 1 -5.735551834 12.77359581 0 +76 1 -5.347402573 14.11818314 0 +77 1 -3.988879681 14.45433044 0 +78 1 -3.600729942 15.79891968 0 +79 1 -2.242207289 16.13506699 0 +80 1 -21.64967728 1.344588995 0 +81 1 -20.29115486 1.680736184 0 +82 1 -19.9030056 3.02532506 0 +83 1 -18.54448318 3.361472368 0 +84 1 -18.15633202 4.706061363 0 +85 1 -16.7978096 5.042208672 0 +86 1 -16.40965843 6.386797905 0 +87 1 -15.05113697 6.722944736 0 +88 1 -14.66298676 8.067533493 0 +89 1 -13.30446434 8.403680801 0 +90 1 -12.91631508 9.748269081 0 +91 1 -11.55779266 10.08441734 0 +92 1 -11.1696434 11.42900562 0 +93 1 -9.811120033 11.76515293 0 +94 1 -9.422970772 13.10974216 0 +95 1 -8.064448357 13.44588947 0 +96 1 -7.676298618 14.79047775 0 +97 1 -6.317775726 15.12662601 0 +98 1 -5.929626465 16.47121429 0 +99 1 -4.571103573 16.8073616 0 +100 1 -22.62005043 2.153030634 0 +101 1 -22.23190117 3.547619581 0 +102 1 -20.87337875 4.033766747 0 +103 1 -20.48522758 5.378355503 0 +104 1 -19.12670517 5.714502811 0 +105 1 -18.73855591 7.059091568 0 +106 1 -17.38003349 7.395238876 0 +107 1 -16.99188423 8.73982811 0 +108 1 -15.63336182 9.075975418 0 +109 1 -15.24521255 10.4205637 0 +110 1 -13.88668919 10.75671101 0 +111 1 -13.49853992 12.10130024 0 +112 1 -12.14001656 12.43744659 0 +113 1 -11.75186729 13.78203678 0 +114 1 -10.39334488 14.11818314 0 +115 1 -10.00519562 15.46277332 0 +116 1 -8.646672249 15.79891968 0 +117 1 -8.258522987 17.14350891 0 +118 1 -23.20227432 4.506061077 0 +119 1 -23.01412582 5.950650215 0 +120 1 -21.45560074 6.386797905 0 +121 1 -21.06745148 7.731386662 0 +122 1 -19.70892906 8.067533493 0 +123 1 -19.3207798 9.412122726 0 +124 1 -17.96225739 9.748269081 0 +125 1 -17.57410812 11.09285927 0 +126 1 -16.21558571 11.42900562 0 +127 1 -15.82743549 12.77359581 0 +128 1 -14.46891308 13.10974216 0 +129 1 -14.08076382 14.45433044 0 +130 1 -12.7222414 14.79047775 0 +131 1 -12.33409119 16.13506699 0 +132 1 -10.97556782 16.47121429 0 +133 1 -22.03782654 8.73982811 0 +134 1 -21.64967728 10.08441734 0 +135 1 -20.29115486 10.4205637 0 +136 1 -19.9030056 11.76515293 0 +137 1 -18.54448318 12.10130024 0 +138 1 -18.15633202 13.44588947 0 +139 1 -16.7978096 13.78203678 0 +140 1 -16.40965843 15.12662601 0 +141 1 -15.05113697 15.46277332 0 +142 1 -14.66298676 16.8073616 0 +143 1 -13.30446434 17.14350891 0 +144 1 -22.62005043 11.09285927 0 +145 1 -22.23190117 12.43744659 0 +146 1 -20.87337875 12.77359581 0 +147 1 -20.48522758 14.11818314 0 +148 1 -19.12670517 14.45433044 0 +149 1 -18.73855591 15.79891968 0 +150 1 -17.38003349 16.13506699 0 +151 1 -23.40000153 13.24588966 0 +152 1 -23.19999886 14.69047737 0 +153 1 -21.6556015 15.12662601 0 +154 1 -21.06745148 16.47121429 0 +155 1 -19.70892906 16.8073616 0 +156 1 -22.33782578 17.27965546 0 +157 1 22.858675 3.459777886e-08 0 +158 1 24.30037308 0 0 +159 1 25.02122116 1.248546839 0 +160 1 18.53358269 3.459777886e-08 0 +161 1 19.97527885 0 0 +162 1 20.69612885 1.248546839 0 +163 1 22.13782692 1.248546839 0 +164 1 22.858675 2.497093678 0 +165 1 24.30037308 2.497093678 0 +166 1 25.02122116 3.745640755 0 +167 1 14.20848846 3.459777886e-08 0 +168 1 15.65018654 0 0 +169 1 16.37103462 1.248546839 0 +170 1 17.8127327 1.248546839 0 +171 1 18.53358269 2.497093678 0 +172 1 19.97527885 2.497093678 0 +173 1 20.69612885 3.745640755 0 +174 1 22.13782692 3.745640278 0 +175 1 22.858675 4.994187355 0 +176 1 24.30037308 4.994187355 0 +177 1 25.02122116 6.242733955 0 +178 1 9.883396149 3.459777886e-08 0 +179 1 11.32509327 0 0 +180 1 12.04594231 1.248546839 0 +181 1 13.48764038 1.248546839 0 +182 1 14.20848846 2.497093678 0 +183 1 15.65018654 2.497093678 0 +184 1 16.37103462 3.745640755 0 +185 1 17.8127327 3.745640278 0 +186 1 18.53358269 4.994187355 0 +187 1 19.97527885 4.994187355 0 +188 1 20.69612885 6.242733955 0 +189 1 22.13782692 6.242733955 0 +190 1 22.858675 7.491281509 0 +191 1 24.30037308 7.491280556 0 +192 1 25.02122116 8.73982811 0 +193 1 5.558301926 3.459777886e-08 0 +194 1 6.999999523 0 0 +195 1 7.72084856 1.248546839 0 +196 1 9.162547112 1.248546839 0 +197 1 9.883396149 2.497093678 0 +198 1 11.32509327 2.497093678 0 +199 1 12.04594231 3.745640755 0 +200 1 13.48764038 3.745640278 0 +201 1 14.20848846 4.994187355 0 +202 1 15.65018654 4.994187355 0 +203 1 16.37103462 6.242733955 0 +204 1 17.8127327 6.242733955 0 +205 1 18.53358269 7.491281509 0 +206 1 19.97527885 7.491280556 0 +207 1 20.69612885 8.73982811 0 +208 1 22.13782692 8.73982811 0 +209 1 22.858675 9.98837471 0 +210 1 24.30037308 9.98837471 0 +211 1 25.02122116 11.23692226 0 +212 1 1.233209133 3.459777886e-08 0 +213 1 2.674906969 0 0 +214 1 3.395756006 1.248546839 0 +215 1 4.837453365 1.248546839 0 +216 1 5.558301926 2.497093678 0 +217 1 6.999999523 2.497093678 0 +218 1 7.72084856 3.745640755 0 +219 1 9.162547112 3.745640278 0 +220 1 9.883396149 4.994187355 0 +221 1 11.32509327 4.994187355 0 +222 1 12.04594231 6.242733955 0 +223 1 13.48764038 6.242733955 0 +224 1 14.20848846 7.491281509 0 +225 1 15.65018654 7.491280556 0 +226 1 16.37103462 8.73982811 0 +227 1 17.8127327 8.73982811 0 +228 1 18.53358269 9.98837471 0 +229 1 19.97527885 9.98837471 0 +230 1 20.69612885 11.23692226 0 +231 1 22.13782692 11.23692226 0 +232 1 22.858675 12.48546791 0 +233 1 24.30037308 12.48546791 0 +234 1 0.4123603106 0.9004855156 0 +235 1 1.033209205 2.197093725 0 +236 1 2.674906969 2.497093678 0 +237 1 3.395756006 3.745640755 0 +238 1 4.837453365 3.745640278 0 +239 1 5.558301926 4.994187355 0 +240 1 6.999999523 4.994187355 0 +241 1 7.72084856 6.242733955 0 +242 1 9.162547112 6.242733955 0 +243 1 9.883396149 7.491281509 0 +244 1 11.32509327 7.491280556 0 +245 1 12.04594231 8.73982811 0 +246 1 13.48764038 8.73982811 0 +247 1 14.20848846 9.98837471 0 +248 1 15.65018654 9.98837471 0 +249 1 16.37103462 11.23692226 0 +250 1 17.8127327 11.23692226 0 +251 1 18.53358269 12.48546791 0 +252 1 19.97527885 12.48546791 0 +253 1 20.69612885 13.73401546 0 +254 1 22.13782692 13.73401546 0 +255 1 22.858675 14.98256111 0 +256 1 24.40037346 15.0825634 0 +257 1 25.12122154 16.43110847 0 +258 1 1.233209133 4.994187355 0 +259 1 2.674906969 4.994187355 0 +260 1 3.395756006 6.242733955 0 +261 1 4.837453365 6.242733955 0 +262 1 5.558301926 7.491281509 0 +263 1 6.999999523 7.491280556 0 +264 1 7.72084856 8.73982811 0 +265 1 9.162547112 8.73982811 0 +266 1 9.883396149 9.98837471 0 +267 1 11.32509327 9.98837471 0 +268 1 12.04594231 11.23692226 0 +269 1 13.48764038 11.23692226 0 +270 1 14.20848846 12.48546791 0 +271 1 15.65018654 12.48546791 0 +272 1 16.37103462 13.73401546 0 +273 1 17.8127327 13.73401546 0 +274 1 18.53358269 14.98256111 0 +275 1 19.97527885 14.98256111 0 +276 1 20.69612885 16.23110962 0 +277 1 22.13782692 16.23110962 0 +278 1 0.5123603344 6.242733955 0 +279 1 1.233209133 7.491281509 0 +280 1 2.674906969 7.491280556 0 +281 1 3.395756006 8.73982811 0 +282 1 4.837453365 8.73982811 0 +283 1 5.558301926 9.98837471 0 +284 1 6.999999523 9.98837471 0 +285 1 7.72084856 11.23692226 0 +286 1 9.162547112 11.23692226 0 +287 1 9.883396149 12.48546791 0 +288 1 11.32509327 12.48546791 0 +289 1 12.04594231 13.73401546 0 +290 1 13.48764038 13.73401546 0 +291 1 14.20848846 14.98256111 0 +292 1 15.65018654 14.98256111 0 +293 1 16.37103462 16.23110962 0 +294 1 17.8127327 16.23110962 0 +295 1 0.5123603344 8.73982811 0 +296 1 1.233209133 9.98837471 0 +297 1 2.674906969 9.98837471 0 +298 1 3.395756006 11.23692226 0 +299 1 4.837453365 11.23692226 0 +300 1 5.558301926 12.48546791 0 +301 1 6.999999523 12.48546791 0 +302 1 7.72084856 13.73401546 0 +303 1 9.162547112 13.73401546 0 +304 1 9.883396149 14.98256111 0 +305 1 11.32509327 14.98256111 0 +306 1 12.04594231 16.23110962 0 +307 1 13.48764038 16.23110962 0 +308 1 0.5123603344 11.23692226 0 +309 1 1.233209133 12.48546791 0 +310 1 2.674906969 12.48546791 0 +311 1 3.395756006 13.73401546 0 +312 1 4.837453365 13.73401546 0 +313 1 5.558301926 14.98256111 0 +314 1 6.999999523 14.98256111 0 +315 1 7.72084856 16.23110962 0 +316 1 9.162547112 16.23110962 0 +317 1 0.5123603344 13.73401546 0 +318 1 1.233209133 14.98256111 0 +319 1 2.674906969 14.98256111 0 +320 1 3.395756006 16.23110962 0 +321 1 4.837453365 16.23110962 0 +322 1 0.5123603344 16.23110962 0 diff --git a/materials/manual_inputs/20/20_7053.input b/materials/manual_inputs/20/20_7053.input new file mode 100755 index 0000000..b80e7ec --- /dev/null +++ b/materials/manual_inputs/20/20_7053.input @@ -0,0 +1,343 @@ +# LAMMPS data file written by OVITO +330 atoms +1 atom types +0 50.71440125 xlo xhi +0 17.22000122 ylo yhi +0 12.00000095 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -0.9580284357 0.3000000119 0 +2 1 -3.392796755 0.351428628 0 +3 1 -2.073963881 0.8785713911 0 +4 1 -1.87106657 2.284285784 0 +5 1 -0.7999999523 3.300000191 0 +6 1 -5.82756567 0.7028571963 0 +7 1 -4.508732796 1.230000019 0 +8 1 -4.305835247 2.635714293 0 +9 1 -2.987002134 3.162857294 0 +10 1 -2.784104824 4.568571568 0 +11 1 -1.200000048 4.900000095 0 +12 1 -1.100000024 6.300000191 0 +13 1 -8.26233387 1.054285765 0 +14 1 -6.943500996 1.581428647 0 +15 1 -6.740603447 2.98714304 0 +16 1 -5.421770573 3.514285564 0 +17 1 -5.218873501 4.920000076 0 +18 1 -3.900040388 5.447143078 0 +19 1 -3.697143078 6.852857113 0 +20 1 -2.378310204 7.379999638 0 +21 1 -2.175412893 8.785715103 0 +22 1 -0.8565796614 9.312857628 0 +23 1 -0.6536822915 10.71857166 0 +24 1 -10.69710255 1.405714393 0 +25 1 -9.378270149 1.932857275 0 +26 1 -9.175372124 3.338571787 0 +27 1 -7.856539726 3.86571455 0 +28 1 -7.653642178 5.271428585 0 +29 1 -6.334808826 5.798571587 0 +30 1 -6.131911755 7.204286098 0 +31 1 -4.81307888 7.7314291 0 +32 1 -4.610181332 9.137143135 0 +33 1 -3.291348219 9.66428566 0 +34 1 -3.088450909 11.06999969 0 +35 1 -1.769617915 11.59714317 0 +36 1 -1.566720605 13.00285721 0 +37 1 -13.3347683 0.3514285982 0 +38 1 -13.13187122 1.757143021 0 +39 1 -11.81303883 2.284285784 0 +40 1 -11.61014175 3.690000296 0 +41 1 -10.2913084 4.217143059 0 +42 1 -10.08841038 5.622857571 0 +43 1 -8.76957798 6.150000095 0 +44 1 -8.566679955 7.555714607 0 +45 1 -7.247847557 8.082858086 0 +46 1 -7.044949532 9.488572121 0 +47 1 -5.726117134 10.01571465 0 +48 1 -5.523219585 11.42142868 0 +49 1 -4.204386234 11.94857216 0 +50 1 -4.001489162 13.35428524 0 +51 1 -2.682656288 13.88142967 0 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7.900000095 0 +142 1 -23.37819099 8.258571625 0 +143 1 -23.17529297 9.66428566 0 +144 1 -21.85645866 10.19142914 0 +145 1 -21.65356064 11.59714317 0 +146 1 -20.33472824 12.1242857 0 +147 1 -20.13183212 13.52999973 0 +148 1 -18.81299973 14.05714226 0 +149 1 -18.61009979 15.4628582 0 +150 1 -17.2912674 15.99000072 0 +151 1 -24.29122734 10.69999981 0 +152 1 -24.29999924 12.10000038 0 +153 1 -22.76949692 12.47571468 0 +154 1 -22.56659889 13.88142967 0 +155 1 -21.24776649 14.4085722 0 +156 1 -21.04487038 15.81428623 0 +157 1 -19.72603607 16.34142876 0 +158 1 -24.80000114 13.80000114 0 +159 1 -23.68253517 14.75999928 0 +160 1 -23.47963905 16.16571617 0 +161 1 -22.16080475 16.69285774 0 +162 1 -24.59557343 16.79999924 0 +163 1 22.52309799 3.550007932e-08 0 +164 1 23.94338036 0 0 +165 1 24.65352058 1.230000019 0 +166 1 18.26225281 3.550007932e-08 0 +167 1 19.68253517 0 0 +168 1 20.3926754 1.230000019 0 +169 1 21.81295776 1.230000019 0 +170 1 22.52309799 2.460000038 0 +171 1 23.94338036 2.460000038 0 +172 1 24.65352058 3.690000296 0 +173 1 14.00140762 3.550007932e-08 0 +174 1 15.42169094 0 0 +175 1 16.13183022 1.230000019 0 +176 1 17.55211258 1.230000019 0 +177 1 18.26225281 2.460000038 0 +178 1 19.68253517 2.460000038 0 +179 1 20.3926754 3.690000296 0 +180 1 21.81295776 3.689999819 0 +181 1 22.52309799 4.920000076 0 +182 1 23.94338036 4.920000076 0 +183 1 24.65352058 6.150000095 0 +184 1 9.740563393 3.550007932e-08 0 +185 1 11.16084576 0 0 +186 1 11.87098598 1.230000019 0 +187 1 13.2912674 1.230000019 0 +188 1 14.00140762 2.460000038 0 +189 1 15.42169094 2.460000038 0 +190 1 16.13183022 3.690000296 0 +191 1 17.55211258 3.689999819 0 +192 1 18.26225281 4.920000076 0 +193 1 19.68253517 4.920000076 0 +194 1 20.3926754 6.150000095 0 +195 1 21.81295776 6.150000095 0 +196 1 22.52309799 7.380000591 0 +197 1 23.94338036 7.379999638 0 +198 1 24.65352058 8.61000061 0 +199 1 5.479718208 3.550007932e-08 0 +200 1 6.900000572 0 0 +201 1 7.6101408 1.230000019 0 +202 1 9.030423164 1.230000019 0 +203 1 9.740563393 2.460000038 0 +204 1 11.16084576 2.460000038 0 +205 1 11.87098598 3.690000296 0 +206 1 13.2912674 3.689999819 0 +207 1 14.00140762 4.920000076 0 +208 1 15.42169094 4.920000076 0 +209 1 16.13183022 6.150000095 0 +210 1 17.55211258 6.150000095 0 +211 1 18.26225281 7.380000591 0 +212 1 19.68253517 7.379999638 0 +213 1 20.3926754 8.61000061 0 +214 1 21.81295776 8.61000061 0 +215 1 22.52309799 9.840000153 0 +216 1 23.94338036 9.840000153 0 +217 1 24.65352058 11.06999969 0 +218 1 1.218873501 3.550007932e-08 0 +219 1 2.639155149 0 0 +220 1 3.349295855 1.230000019 0 +221 1 4.76957798 1.230000019 0 +222 1 5.479718208 2.460000038 0 +223 1 6.900000572 2.460000038 0 +224 1 7.6101408 3.690000296 0 +225 1 9.030423164 3.689999819 0 +226 1 9.740563393 4.920000076 0 +227 1 11.16084576 4.920000076 0 +228 1 11.87098598 6.150000095 0 +229 1 13.2912674 6.150000095 0 +230 1 14.00140762 7.380000591 0 +231 1 15.42169094 7.379999638 0 +232 1 16.13183022 8.61000061 0 +233 1 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14.75999928 0 +264 1 24.65352058 15.99000072 0 +265 1 0.5087326169 3.689999819 0 +266 1 1.218873501 4.920000076 0 +267 1 2.639155149 4.920000076 0 +268 1 3.349295855 6.150000095 0 +269 1 4.76957798 6.150000095 0 +270 1 5.479718208 7.380000591 0 +271 1 6.900000572 7.379999638 0 +272 1 7.6101408 8.61000061 0 +273 1 9.030423164 8.61000061 0 +274 1 9.740563393 9.840000153 0 +275 1 11.16084576 9.840000153 0 +276 1 11.87098598 11.06999969 0 +277 1 13.2912674 11.06999969 0 +278 1 14.00140762 12.30000019 0 +279 1 15.42169094 12.30000019 0 +280 1 16.13183022 13.52999973 0 +281 1 17.55211258 13.52999973 0 +282 1 18.26225281 14.76000118 0 +283 1 19.68253517 14.75999928 0 +284 1 20.3926754 15.99000072 0 +285 1 21.81295776 15.99000072 0 +286 1 0.5087326169 6.150000095 0 +287 1 1.218873501 7.380000591 0 +288 1 2.639155149 7.379999638 0 +289 1 3.349295855 8.61000061 0 +290 1 4.76957798 8.61000061 0 +291 1 5.479718208 9.840000153 0 +292 1 6.900000572 9.840000153 0 +293 1 7.6101408 11.06999969 0 +294 1 9.030423164 11.06999969 0 +295 1 9.740563393 12.30000019 0 +296 1 11.16084576 12.30000019 0 +297 1 11.87098598 13.52999973 0 +298 1 13.2912674 13.52999973 0 +299 1 14.00140762 14.76000118 0 +300 1 15.42169094 14.75999928 0 +301 1 16.13183022 15.99000072 0 +302 1 17.55211258 15.99000072 0 +303 1 0.5087326169 8.61000061 0 +304 1 1.218873501 9.840000153 0 +305 1 2.639155149 9.840000153 0 +306 1 3.349295855 11.06999969 0 +307 1 4.76957798 11.06999969 0 +308 1 5.479718208 12.30000019 0 +309 1 6.900000572 12.30000019 0 +310 1 7.6101408 13.52999973 0 +311 1 9.030423164 13.52999973 0 +312 1 9.740563393 14.76000118 0 +313 1 11.16084576 14.75999928 0 +314 1 11.87098598 15.99000072 0 +315 1 13.2912674 15.99000072 0 +316 1 0.5087326169 11.06999969 0 +317 1 1.218873501 12.30000019 0 +318 1 2.639155149 12.30000019 0 +319 1 3.349295855 13.52999973 0 +320 1 4.76957798 13.52999973 0 +321 1 5.479718208 14.76000118 0 +322 1 6.900000572 14.75999928 0 +323 1 7.6101408 15.99000072 0 +324 1 9.030423164 15.99000072 0 +325 1 0.5087326169 13.52999973 0 +326 1 1.218873501 14.76000118 0 +327 1 2.639155149 14.75999928 0 +328 1 3.349295855 15.99000072 0 +329 1 4.76957798 15.99000072 0 +330 1 0.5087326169 15.99000072 0 diff --git a/materials/manual_inputs/21/21_7062_type1.input b/materials/manual_inputs/21/21_7062_type1.input new file mode 100755 index 0000000..f3a9893 --- /dev/null +++ b/materials/manual_inputs/21/21_7062_type1.input @@ -0,0 +1,339 @@ +# LAMMPS data file written by OVITO +326 atoms +1 atom types +0 49.22539902 xlo xhi +0 17.47970009 ylo yhi +0 12 zlo zhi + +Masses + +1 12.01 + +Atoms + +1 1 -2.054057837 3.938032123e-08 0 +2 1 -0.6955350637 0.3361472189 0 +3 1 -0.3073856831 1.680736184 0 +4 1 -4.382954121 0.6722944379 0 +5 1 -3.024431467 1.008441687 0 +6 1 -2.636281967 2.353030682 0 +7 1 -1.277759194 2.689177752 0 +8 1 -0.8896097541 4.033766747 0 +9 1 -6.711850643 1.344588876 0 +10 1 -5.353327751 1.680736184 0 +11 1 -4.965178013 3.02532506 0 +12 1 -3.606655598 3.361472368 0 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b/materials/unit_bicrystals/03/03_3131_type2_longer.POSCAR new file mode 100755 index 0000000..9491eac --- /dev/null +++ b/materials/unit_bicrystals/03/03_3131_type2_longer.POSCAR @@ -0,0 +1,84 @@ + C [atomic names] misorientational angle= 32.2042266078078 + 10.000000000000000 + 2.3280000000 0.0000000000 0.0000000000 + 0.0000000000 0.8869656057 0.0000000000 + 0.0000000000 0.0000000000 1.2000000000 + 76 +Selective Dynamics +Cartestian + -0.0896957616 0.1252546834 0.0000000000 T T F + -0.5033067791 0.0229124981 0.0000000000 T T F + -0.3654364411 0.0570265558 0.0000000000 T T F + -0.3260449144 0.1934828069 0.0000000000 T T F + -0.1881745764 0.2275968646 0.0000000000 T T F + -0.1487830498 0.3640531157 0.0000000000 T T F + -0.7396559320 0.0911406217 0.0000000000 T T F + -0.6017855940 0.1252546793 0.0000000000 T T F + -0.5623940673 0.2617109305 0.0000000000 T T F + -0.4245237293 0.2958249881 0.0000000000 T T F + -0.3851322027 0.4322812392 0.0000000000 T T F + -0.2472618647 0.4663952969 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0.0000000000 T T F + 1.1335711879 0.7505093587 0.0000000000 T T F diff --git a/materials/unit_bicrystals/04/04_3232_type1_longer.POSCAR b/materials/unit_bicrystals/04/04_3232_type1_longer.POSCAR new file mode 100755 index 0000000..39bfb17 --- /dev/null +++ b/materials/unit_bicrystals/04/04_3232_type1_longer.POSCAR @@ -0,0 +1,100 @@ + C [atomic names] misorientational angle= 13.1735507406715 + 10.000000000000000 + 2.2780000000 0.0000000000 0.0000000000 + 0.0000000000 1.0722891827 0.0000000000 + 0.0000000000 0.0000000000 1.2000000000 + 92 +Selective Dynamics +Cartestian + -0.1133742623 0.0475269547 0.0000000000 T T F + -0.0970825131 0.1886176408 0.0000000000 T T F + -0.4880844805 0.0193088225 0.0000000000 T T F + -0.3577504918 0.0757450911 0.0000000000 T T F + -0.3414587427 0.2168357772 0.0000000000 T T F + -0.2111247541 0.2732720458 0.0000000000 T T F + -0.1948330050 0.4143627319 0.0000000000 T T F + -0.0644990163 0.4707990005 0.0000000000 T T F + -0.0482072672 0.6118896866 0.0000000000 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a/materials/unit_bicrystals/05/05_s3232_type2_longer.POSCAR b/materials/unit_bicrystals/05/05_s3232_type2_longer.POSCAR new file mode 100755 index 0000000..1c6d38f --- /dev/null +++ b/materials/unit_bicrystals/05/05_s3232_type2_longer.POSCAR @@ -0,0 +1,140 @@ + C [atomic names] misorientational angle= 9.43000764548256 + 10.000000000000000 + 2.3880000000 0.0000000000 0.0000000000 + 0.0000000000 1.4963596287 0.0000000000 + 0.0000000000 0.0000000000 0.2000000000 + 132 +Selective Dynamics +Cartestian + -0.2700717934 0.0124318367 0.0000000000 T T F + -0.2583971493 0.1539793734 0.0000000000 T T F + -0.1299760689 0.2146425973 0.0000000000 T T F + -0.1183014248 0.3561901340 0.0000000000 T T F + -0.5152393113 0.0326529128 0.0000000000 T T F + -0.5035646672 0.1742004494 0.0000000000 T T F + -0.3751435868 0.2348636734 0.0000000000 T T F + -0.3634689427 0.3764112101 0.0000000000 T T F + -0.2350478623 0.4370744340 0.0000000000 T T F + -0.2233732182 0.5786219707 0.0000000000 T T F + -0.0949521377 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0.0000000000 + 0.1401137384 0.2748425883 0.0000000000 + 0.1833902219 0.2998282782 0.0000000000 + 0.0201744281 0.2541977941 0.0000000000 + 0.0484186275 0.2703373366 0.0000000000 + 0.0968372549 0.2998282782 0.0000000000 diff --git a/notes/pad b/notes/pad new file mode 100755 index 0000000..a3219ce --- /dev/null +++ b/notes/pad @@ -0,0 +1,28 @@ + +Notes +===== +Roma has SEDREBO for hydrogen. +Do mechanical test using 0 kelvin. Statistical treatment needed when temperature is involved. + +Tensile Strength == Maximum stress at fracture point + ~(because brittle)= Breaking Strength == Fracture Strength + + +Questions +========= +Which paper talks about types of defects? + +** Defect density? How is it characaterised? + +How to introduce defects? + +How did Joe produce ring statistics? + + +Explore? +======= +Materials Studio Software + + + + diff --git a/notes/poster_plan b/notes/poster_plan new file mode 100755 index 0000000..d1bbbe9 --- /dev/null +++ b/notes/poster_plan @@ -0,0 +1,56 @@ + + +Poster Plan + + +Title: + +Effect of Grain Boundaries on Mechanical Properties of Graphene + + + +Intro + + (1) extreme properties of graphene + + (2) CVD contains grain boundaries + + (3) Rasool findings re: misorientation angle + + (4) Goal is to study mechanical properties of bicrystal graphene using simple model + + + +Motivation + + Rasool's graph + + + +Computational Details + + Describe method - MD + + Potential - SEDREBO, REBO + + Samples + - construction + - schematic + - list all samples used + + + +Goal + + - Young's Modulus ( theta ) + - Fracture Strength ( theta ) + - Formation Energy (normalized) ( theta ) + + +Results + + - Young's Modulus ( theta ) + - Fracture Strength ( theta ) + - Formation Energy (normalized) ( theta ) + + diff --git a/notes/project_status b/notes/project_status new file mode 100755 index 0000000..ab9c048 --- /dev/null +++ b/notes/project_status @@ -0,0 +1,135 @@ + +Molecular dynamics of bicrystalline and hydrogenated graphene to determine mechanical properties under tensile load and indentation + + +Sub-Projects +============ + +(1) Find mechanical properties of bicrystalline graphene as function of grain orientation and type + +(2) Find mechanical properties of bicrystalline graphene as a function of grain defects + +(3) Compare similar properties of hydrogenated graphene. + + +Mechanical properties of interest: + - Local Stress Map + - Tensile Strength + - Elastic Modulus + - Crack Propagation + + +Kien runs analog DFT and provides samples + + + +Todo +==== + +Complete literature review based on needs of sub-projects 1 & 2. + +Receive samples from Kien. + +Complete Task List + +If there's time, create task list for hydrogenated graphene. + + +Task List +========= + +* Create script to determine local stress map for each simulation step. + +* Create script to determine tensile strength and elastic modulus. + +* Create script to graph stress-strain curve. + +(Sub-project 1) + +* Prepare uniaxial tensile load simulation. + +* Run uniaxial tensie load simulation on one sample. + +* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results. + +* Determine whether everything is working properly. + +* Prepare uniaxial tensile load simulation for all samples. + +* Determine stress maps for each sample. + +* Determine stress-strain curve for each sample, including tensile strength and elastic modulus. + +* Organize data and graphs. + +(Sub-project 2) + +* Prepare biaxial tensile load simulation + +* Run biaxial tensile load simulation on one sample. + +* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results. + +* Determine whether everything is working properly. + +* Prepare biaxial tensile load simulation for all samples. + +* Determine stress maps for each sample. + +* Determine stress-strain curve for each sample, including tensile strength and elastic modulus. + +* Organize data and graphs. + +(Sub-project 1 & 2B) + +* Prepare indentation simulation + +* Run indentation simulation on one sample. + +* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results. + +* Determine whether everything is working properly. + +* Prepare biaxial tensile load simulation for all samples. + +* Determine stress maps for each sample. + +* Determine stress-strain curve for each sample, including tensile strength and elastic modulus. + +* Organize data and graphs. + + + + + +Done +==== + + + + + + + + + + + +On the Burner +============= + +** Grain characterisation program + + Requested Features + ----------------------------------------------- + - Index grain boundary atoms + - Index central atoms + - Determine grain orientation and size + - + + + + + + + diff --git a/notes/reu_goals b/notes/reu_goals new file mode 100755 index 0000000..1bb65d7 --- /dev/null +++ b/notes/reu_goals @@ -0,0 +1,24 @@ + +REU Goals +========= + +(1) Validate contradictory experimental findings of intrinsic strength. + +(2) How do the density and location of defects modify the mechanical properties such as young's modulus, breaking strength, and crack propagation? + +Tensile strength as well as intrinsic strength: + + + +- Young's Modulus as a function of boundary angle and type. +- Breaking strength as a function of boundary angle and type. +- Crack propagation as a function of boundary angle and type. +- Local stress map + +** How to quantity crack propagation? + +For above, compare SEDREBO, REBO, and ReaxFF + +Also compare uniaxial and biaxial, indentation if possible. + + diff --git a/notes/the_graphene_story b/notes/the_graphene_story new file mode 100755 index 0000000..f85540c --- /dev/null +++ b/notes/the_graphene_story @@ -0,0 +1,64 @@ +Graphene's Story + + +(Picture of Pristine Graphene) + + +Pristine graphene is one of the strongest materials ever measured (1). It possesses over 100 times greater breaking strength than a hypothetical steel film of the same thickness (2). + +Pristine (monocrystalline, defects are insignificant) graphene can be created by exfoliation. This is often called the "scotch tape method." This method was first demonstrated experimentally in 2004 at the University of Manchester. + +This method does not scale to industrial purposes. The largest samples created by exfoliation barely exceed 1mm length (3). + +Graphene can also be created using chemical vapor deposition. This method scales well for industrial purposes. However, graphene produced in this fashion will contain multiple grains with varying orientations and grain boundaries (polycrystalline graphene). + + (Picture of Polycrystalline Graphene) + + +These variations will likely degrade the mechanical properties from that of pristine graphene. Several experiments have been conducted to test the mechanical properties of polycrystalline graphene. So far, results have been promising that polycrystalline graphene may be a viable large-area ultrastrong material. + + + +(Experimental Results) + +Lee et all conclude that there is no statistical difference between the mean elastic stiffness of pristine and large or small grain polycrystalline graphene. However, there is a statistically significant difference between the mean fracture load of small grain polycrystalline graphene compared to pristine or large grain. + +The distributions for LG and SG samples are wider, leading one to ask, what are the physics that govern the behavior leading to this wider distribution? + +Rasool et al conclude tensile strength increases with grain orientation. Grain type does not appear to significantly influence tensile strength. + +Rasool et al provide a map of the carbon crystal structure, including bond lengths for bicrystalline and single crystal membranes. They also map the strain field around the grain boundary. + + + +The Materials Science lab is interested in developing greater theoretical understanding of the physics underlying the mechanical behavior of polycrystalline graphene, specifically, how it responds to load stress – fracture strength, elastic modulus, local stress, and crack propagation S– as a function of grain interface angle. + + +(Computational Methods) + + +Simulated CVD + "Grows" randomly oriented graphene grains from point sources. + +Molecular Dynamics + LAMMPS + + +DFT + + +MSL uses molecular dynamics and DFT to simulate the mechanical properties of polycrystalline graphene. + +Simulated CVD. + +LAMMPS + + + + + +Lee, G., Cooper, R., An, S.J., Lee, S., van der Zande, A., Petrone, N., Hammerberg, A., Lee, C., Crawford, B., Oliver, W., Kysar, J., Hone, J. High-Strength Chemical-Vapor-Deposited Graphene and Grain Boundaries. Science 340, 1073 (2013) +Rasool, H., Ophus, C., Klug, W., Zettl, A., Gimzewski, J. Measurement of the Intrinsic Strength of Crystalline and Polycrystalline Graphene. Nature Communications 10.1038/ncomms3811 (2013) +Kusmartsev, F.V., Wu, W.M., Pierpoint, M.P., Yung, K.C. Application of Graphene within Optoelectronic Devices and Transistors. arXiv:1406.0809v1 [cond-mat.mtrl-sci] +Geim, A. K., MacDonald, A. H. Graphene: Exploring carbon flatland. Physics Today 60 (8): 35–41 (2007) +Banhart, F., Kotakoski, J., Krasheninnikov, A.V. Structural Defects in Graphene. ACS Nano 5 (1), pp 26–41 (2011) \ No newline at end of file diff --git a/otho_ulrich_pres_final.odp b/otho_ulrich_pres_final.odp new file mode 100644 index 0000000..fcd8829 Binary files /dev/null and b/otho_ulrich_pres_final.odp differ diff --git a/otho_ulrich_pres_final.pptx b/otho_ulrich_pres_final.pptx new file mode 100644 index 0000000..991db0d Binary files /dev/null and b/otho_ulrich_pres_final.pptx differ diff --git a/otho_ulrich_travel_receipt.jpg b/otho_ulrich_travel_receipt.jpg new file mode 100644 index 0000000..d748726 Binary files /dev/null and b/otho_ulrich_travel_receipt.jpg differ diff --git a/poster-Ulrich.pdf b/poster-Ulrich.pdf new file mode 100644 index 0000000..2d42308 Binary files /dev/null and b/poster-Ulrich.pdf differ diff --git a/poster-Ulrich.ppt b/poster-Ulrich.ppt new file mode 100644 index 0000000..9c46805 Binary files /dev/null and b/poster-Ulrich.ppt differ diff --git a/potentials/ch.airebo b/potentials/ch.airebo new file mode 100755 index 0000000..aa49ee2 --- /dev/null +++ b/potentials/ch.airebo @@ -0,0 +1,37594 @@ +# AIREBO Brenner/Stuart potential +# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, +# "A reactive potential for hydrocarbons with intermolecular interactions", +# J. Chem. Phys. 112 (2000) 6472-6486. + +1.92 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +2.2 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960832605 Q_CC +0.3407757282257080 Q_CH +0.370 Q_HH +4.746539060659529 alpha_CC +4.102549828548784 alpha_CH +3.536 alpha_HH +10953.54416216992 A_CC +149.940987228812 A_CH +31.6731 A_HH +12388.79197798375 BIJc_CC1 +17.56740646508968 BIJc_CC2 +30.71493208065162 BIJc_CC3 +32.35518665873256 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +28.2297 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.720452312717397 Beta_CC1 +1.433213249951261 Beta_CC2 +1.382691250599169 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.708 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.002843732471143 epsilon_CC +0.002064935027177 epsilon_CH +0.001499422575693 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3078851086 epsilonT_CCCC +0.1786600912 epsilonT_CCCH +0.1249753356 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.3754514434 + 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file mode 100755 index 0000000..de6970b --- /dev/null +++ b/potentials/ch.airebo.bak @@ -0,0 +1,37594 @@ +# AIREBO Brenner/Stuart potential +# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, +# "A reactive potential for hydrocarbons with intermolecular interactions", +# J. Chem. Phys. 112 (2000) 6472-6486. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960832605 Q_CC +0.3407757282257080 Q_CH +0.370 Q_HH +4.746539060659529 alpha_CC +4.102549828548784 alpha_CH +3.536 alpha_HH +10953.54416216992 A_CC +149.940987228812 A_CH +31.6731 A_HH +12388.79197798375 BIJc_CC1 +17.56740646508968 BIJc_CC2 +30.71493208065162 BIJc_CC3 +32.35518665873256 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +28.2297 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.720452312717397 Beta_CC1 +1.433213249951261 Beta_CC2 +1.382691250599169 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.708 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 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100755 index 0000000..5c42de7 --- /dev/null +++ b/potentials/ch.sedrebo @@ -0,0 +1,37599 @@ +# AI-REBO Brenner/Stuart potential +# need to cite the appropriate papers here + +3.0 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +3.3 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.31346 Q_CC +0.340776 Q_CH +0.370471 Q_HH +4.7465391 alpha_CC +4.1025498 alpha_CH +3.5362986 alpha_HH +10953.544 A_CC +149.94099 A_CH +32.817356 A_HH +12388.792 BIJc_CC1 +17.567065 BIJc_CC2 +30.714932 BIJc_CC3 +32.355187 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523 Beta_CC1 +1.4332132 Beta_CC2 +1.3826913 Beta_CC3 +1.4344581 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.7158922 Beta_HH1 +0.0 Beta_HH2 +0.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +5.0 SCR_powidx +0.000000001 SCR_SijTOL +1.48 SCR_re_CC +1.48 SCR_re_CH +1.48 SCR_re_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.00284 epsilon_CC +0.0020639767 epsilon_CH +0.0015 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3079 epsilonT_CCCC +0.1787 epsilonT_CCCH +0.125 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 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0.0000000000 + 0.0000000000 + 0.0000000000 + + diff --git a/potentials/ch.sedrebo-S b/potentials/ch.sedrebo-S new file mode 100755 index 0000000..e4cc0be --- /dev/null +++ b/potentials/ch.sedrebo-S @@ -0,0 +1,37599 @@ +# AI-REBO Brenner/Stuart potential +# need to cite the appropriate papers here + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.31346 Q_CC +0.340776 Q_CH +0.370471 Q_HH +4.7465391 alpha_CC +4.1025498 alpha_CH +3.5362986 alpha_HH +10953.544 A_CC +149.94099 A_CH +32.817356 A_HH +12388.792 BIJc_CC1 +17.567065 BIJc_CC2 +30.714932 BIJc_CC3 +32.355187 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523 Beta_CC1 +1.4332132 Beta_CC2 +1.3826913 Beta_CC3 +1.4344581 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.7158922 Beta_HH1 +0.0 Beta_HH2 +0.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +5.0 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BIJc_HH3 +4.7204523 Beta_CC1 +1.4332132 Beta_CC2 +1.3826913 Beta_CC3 +1.4344581 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.7158922 Beta_HH1 +0.0 Beta_HH2 +0.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +5.0 SCR_powidx +0.000000001 SCR_SijTOL +1.48 SCR_re_CC +1.48 SCR_re_CH +1.48 SCR_re_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.00284 epsilon_CC +0.0020639767 epsilon_CH +0.0015 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3079 epsilonT_CCCC +0.1787 epsilonT_CCCH +0.125 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 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My name is Otho Ulrich. I am an undergraduate at Western Michigan University, and I am here representing the Materials Simulation Lab at the University of South Florida. I am presenting our research into the atomic structure of grain boundaries in graphene. + + +slide 2 +======= +First, I will introduce you to our background and motivation. This will lead into our research objectives. I will then present the details of our computations, and our analyses and results. Finally, I will explain where the research is headed next. + + +slide 3 +======= +First, I want to make a distinction between two classes of graphene: pristine and polycrystalline. + +Pristine graphene consists of the familiar hexagonal lattice. It is one of the strongest materials measured. It possesses more than 100 times the fracture strength of a comparable, theoretical piece of steel. + +Polycrystalline graphene is the subject of our research. A polycrystalline sample contains many grains with relative orientations. Defects are present at the grain boundaries, and we expect that these defects will lead to degradation of mechanical properties. We explore a subclass of these, graphene bicrystals, to isolate single grain boundaries. + +This differentiation is motivated by available fabrication techniques, and in fact these fabrication techniques are at the heart of our research. + + +slide 4 +======= +I outline two fabrication techniques here. + +Exfoliation is the primary method currently used to create graphene samples. This method results in pristine samples. However, the largest samples created thus far barely exceed 1mm in length. + +Chemical vapor deposition, on the other hand, is a fabrication technique that scales for industrial processes, and is well-known among materials scientists. This process results in polycrystalline samples as I have described, including the possibility of degraded mechanical properties. + +I have included electron microscope images of a pristine sample and a bicrystalline sample. These images were provided by Rasool et al in Nature Communications (2013). + + +slide 5 +======= +I would like to quicky explain what I mean when I refer to defects. A defect can be either an adatom defect or a vacancy defect. In these samples, we see mainly vacancy defects. These occur when one or more atoms are missing from the crystal lattice. + +I have included the geometry for a single vacancy and double vacancy defect. Banhart et al in ACS Nano 5 (2011) provide electron microscope images for these defects. + +slide 6 +======= +Two experimental results in particular motivated our research. Lee et all from Science (2013) provide us with electron microscope images of a polycrystalline graphene sample as well as a graphene bicrystal with a single grain boundary. + +Lee and Rasool tested the fracture strength of these samples by indenting them with a diamond-tipped atomic-force microscope. The load was measured as a function of indentation depth to the point of failure. + + +slide 7 +======= +No significant degradation in the elasticity was reported between pristine, polyscrystalline, and bicrystalline samples, however, lesser fracture strength was observed for the polycrystalline samples. Very interestingly, distributing the fracture strength by misorientation angle indicated the possibility that fracture strength may be a function of misorientation angle. This possibility became our first hypothesis, which leads me to our research objectives. + +slide 8 +======= +First, we set out to predict the formation energy of graphene bicrystals as a function of misorientation angle. We also want to predict fracture strength and young's modulus as a function of misorientation angle for these samples. Then, we would like to elucidate any trends between the formation energies and these mechanical properties. + + +slide 9 +======= +We use an open-source molecular dynamics suite called LAMMPS to predict these quantities. A pairwise potential function called SEDREBO, which was written by our lab, defines the atomic interactions. A conjugate gradient method was applied to minimize the system energies. The SEDREBO function defines pairwise atomic interaction, and uses a screening function to preserve the nearest neighbour interactions. + +slide 10 +======== +One can imagine the effect of a conjugate gradient method as balls rolling down hills into valleys. The energy gradient is defined by the SEDREBO function, and atoms "fall" toward their lower energy states until an equilibrium is reached. + +slide 11 +======== +Before we can apply this method, the graphene bicrystals are procedurally generated according to their geometry for a large array of misorientation angles. Two examples are shown here, each with a different misorientation angle. One can see the extreme energy gradient at the boundaries created by this initial construction. + +slide 12 +======== +Periodic boundary conditions are then applied to each cell, and then the conjugate gradient method is applied. Both examples are shown again after this process. One can see the change in the atomic energy gradient. + +slide 13 +======== +A number of statistics were used to organize and analyse the resulting samples. Samples were ranked by formation energy, and any samples with unrealistic atomic coordinations were discarded. The atomic energy distribution was then used to define the defective regions for the remaining, physically-viable samples. I have included the atomic energy distribution for the same two samples seen on the preceeding slides. + +slide 14 +======== +We distributed the formation energies for all physically-viable samples by misorientation angle. This distribution clearly indicates that formation energy is not a function of misorientation angle alone. This result is not protective of our hypothesis, but we do not want to stop here. + +slide 15 +======== +Moving forward, we still plan to generate stress-strain curves for each structure by applying hydrostatic biaxial strain. This will provide young's modulus and fracture strength for these samples. While the formation energy result was not protective of the hypothesis, this does not preclude the possibility that these quantities could be a function of misorientation angle. With any luck, we will soon find out. + +slide 16 +======== +I would like to thank the national science foundation who provided the grant for our REU program, the University of South Florida and its Department of Physics, the Materials Simulations Lab and Dr. Ivan Oleynik, my fellow authors, our REU program and its coordinators, and finally, my fellow REU participants. + + +slide 17 +======== +Thank you very much, and at this time, I'd like to open the floor for any questions. \ No newline at end of file diff --git a/project_explanation b/project_explanation new file mode 100644 index 0000000..c2bf7d2 --- /dev/null +++ b/project_explanation @@ -0,0 +1,18 @@ +" +Greetings All, + +... + +During the program, I worked for the Materials Simulations Lab at the University of South Florida. This project is focused on a material called graphene, which is a pure carbon crystal only one atom thick. It has many potential applications, but there are doubts about the viability of synthesising samples of useful size. The lab's goal is to demonstrate the viability of one synthesis method, chemical vapor deposition (or CVD). + +This method is expected to scale to sizes required for industrial purposes, but produces graphene structures that have defects (quite literally, either atoms missing from the lattice or too many atoms in areas of the lattice). To aid that goal, we are studying the mechanical properties of graphene with defects that would likely be encountered in a chemical vapor deposited sample. It's our hypothesis that samples grown using this method will be viable for the applications currently attributed to pristine graphene's potential. + +The poster I'll be attaching displays specifically information about the atomic structure of grain boundaries between graphene bicrystals. From the best physicist to the layman, the important thing is always the pictures. I think I made some pretty ones, and what's even better, they match the ones the experimentalists gave us! In the diagrams, I am displaying three graphene bicrystals with different misorientations, and I've color-coded the total energy associated with each atom. One can see that the atoms around the boundaries at the center have greater energy than those in the pristine region. + +The rest of this description will be techie, because I want to provide that for those who will critically analyse the poster. I think I've covered pretty much everything, but if anyone wants to discuss something further, of course, please contact me. + +To create the structures, we considered all possible combinations of grain orientation mismatch, based on the fact that within graphene, carbon atoms exist in a hexagon lattice. A grad student I worked with produced a code to create these initial structures, outputting several hundred possible structures. For each, I applied periodic boundary conditions to the cell, and used a conjugate gradient method to apply the potential energy function to "relax" the samples to their lowest energy state. The potential energy function was developed by a grad student and later post doc who worked for this lab, who is no longer with the lab but provided invaluable advice. What a brilliant guy, his solutions were always elegant; perhaps I should mention he isn't with the lab now because he took a job at Los Alamos! + +So from this process, I collected some statistics. The formation energy and atomic coordination statistics were useful for ranking and discarding samples, and from those I was able to produce about 25 physically viable samples. For these samples, I produced a number of maps, including atomic strain, which is (kind of) easy for experimentalists to verify using a tunneling electron microscope. I should mention another component to this project is verification of the potential function developed by the lab, but perhaps that goes without saying. I also produced energy gradient maps like the ones I show on the poster. One can see the areas of high energy around the grain boundary, corresponding to the areas of greater strain. I also graphed the per atom energy as a function of x displacement, this demonstrates that the energy gradient can be used as criteria in a computer program to locate the grain boundary. + +Finally, I wanted to show the formation energy for each structure as a function of the misorientation angle between those bicrystals. This is plotted in the lower-left graph. As you can see, formation energy is *not* a function of misorientation angle. This is an interesting result that we are still trying to interpret. It may have to do with different possible "stitchings" at the grain boundaries. Still, our next goal is to produce the breaking strength and young's modulus for these samples as a function of misorientation angle. The formation energy result is not protective of that being successful, but it's still worth a look. \ No newline at end of file diff --git a/scripts/3 b/scripts/3 new file mode 100755 index 0000000..e69de29 diff --git a/scripts/analysis/graph_avg_bond_length_afo_x_displacement.sh b/scripts/analysis/graph_avg_bond_length_afo_x_displacement.sh new file mode 100755 index 0000000..42b06e1 --- /dev/null +++ b/scripts/analysis/graph_avg_bond_length_afo_x_displacement.sh @@ -0,0 +1,86 @@ +#!/bin/bash + +# Usage: ./graph_avg_bond_length_afo_x_displacement.sh + +# This program creates xmgrace-readable output from a LAMMPS dump file. +# Independent variable: x displacement of each atom +# Dependent variable: average bond length of that atom's bonds. + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +source $script_dir/func/dump_parsing.src + +# Test validity of input and output files, and create list of input files. + +dump_file=$1 +xmgrace_file=$2 +default_output_file=script_output.xm + +if [ -z $dump_file ]; then + echo No input file specified. Exiting. + exit 1 +fi + +echo Using input file $dump_file. + +if [ -w $dump_file -a -r $dump_file ]; then + echo $dump_file looks good. +else + echo Cannot access $dump_file. Exiting. + exit 1 +fi + +if [ -z $xmgrace_file ]; then + xmgrace_file=${default_output_file} + echo No output file specified. Using $xmgrace_file. +fi + +if `! touch $xmgrace_file`; then + echo Cannot access $xmgrace_file. Exiting. + exit 2 +fi + +echo Output to $xmgrace_file. + +> $xmgrace_file + +num_atoms=$(parse_num_atoms_from_dump $dump_file) +#echo Found $num_atoms atoms. + +# Index entries by atom ID +echo -n "Indexing values for atom 0/$num_atoms." +for atom_id in $(seq 1 $num_atoms); do + echo -ne "\rIndexing values for atom $atom_id/$num_atoms." + Z[$atom_id]=$(parse_coord x $dump_file $atom_id) + U[$atom_id]=$(parse_avg_bond_length $dump_file $atom_id) +done + +echo -ne "\n" + +# Bubble sort by x value. -- Not finished and not necessary +# size=$num_atoms +# count=0 +# until [[ $made_swap == "false" ]]; do +# made_swap="false" +# for index in $(seq 2 $size); do +# diff1=$(sed -n 5p ${info_array[$((index-1))]}) +# diff2=$(sed -n 5p ${info_array[$index]}) +# if [[ $(echo "$diff1 > $diff2"|bc) == "1" ]]; then +# temp_info=${info_array[$((index-1))]} +# info_array[$((index-1))]=${info_array[$index]} +# info_array[$index]=$temp_info +# made_swap="true" +# fi +# done +# +# done + + +# Write array to xmgrace-readable file. +echo Writing $num_atoms entries to table. + +for index in $(seq 1 $num_atoms ); do + echo ${Z[$index]} ${U[$index]} >> $xmgrace_file +done + +echo Done. +exit 0 diff --git a/scripts/analysis/graph_energy_afo_central_atom_depth.sh b/scripts/analysis/graph_energy_afo_central_atom_depth.sh new file mode 100755 index 0000000..1212902 --- /dev/null +++ b/scripts/analysis/graph_energy_afo_central_atom_depth.sh @@ -0,0 +1,82 @@ +#!/bin/bash + +### NEEDS UPDATING ### + +# Usage: ./create_graph.sh + +# This program creates xmgrace-readable correlation tables from LAMMPS output +# logs. It uses the central atom depth as the independent variable, and +# as the # dependent variable, ( (E_pair - E_pair[initial]) / number of atoms ) +# -- i.e., average energy per atom setting the equilibrium state E_pair[initial] = 0. +# +# For every file matching "log.[0123456789.]*" in this +# program locates the E_pair value from the final step, then correlates this +# value with DEPTH as described above. The assumed LAMMPS step output table +# format is: +# +# Step Temp PotEng TotEng KinEng E_pair Press p2 +# + + +# Test validity of input and output files, and create list of input files. + +input_directory=$1 +output_file=$2 +default_output_file=script_output.xm + +if [ -z $input_directory ]; then + input_directory=`pwd` + echo No input directory specified. Using current directory. +fi + +echo Using input directory $input_directory. + +if [ -w $input_directory -a -r $input_directory ]; then + + input_files=`find "$input_directory" -maxdepth 1 -name 'log.[0-9.]*'|sort` + echo Found `echo $input_files| wc -w` input files. +else + echo Cannot access directory. Exiting. + exit 1 +fi + +if [ -z $output_file ]; then + output_file=${input_directory}/${default_output_file} + echo No output file specified. Using $output_file. +fi + +if `! touch $output_file`; then + echo Cannot access $output_file. Exiting. + exit 2 +fi + +> $output_file +> equilibrium_energy.tmp +echo Output to $output_file. + + +# Compile array of 2d data points by parsing input files. + +index=0 +for file in $input_files; do + displacement=`parse_disp $file` + equilibrium_status=`bc <<< "$displacement == 0"` + U[$index]=`parse_energy_per_atom $file $equilibrium_status` + Z[$index]=$displacement + echo -n "$(( ++index )) " +done +echo + +num_entries="$index" + + +# Write array to xmgrace-readable file. +echo Writing $num_entries entries to table. + +for index in $(seq 0 $((num_entries-1)) ); do + echo ${Z[$index]} ${U[$index]} >> $output_file +done + +./clean.sh +echo Done. +exit 0 diff --git a/scripts/analysis/graph_energy_afo_x_displacement.sh b/scripts/analysis/graph_energy_afo_x_displacement.sh new file mode 100755 index 0000000..9630957 --- /dev/null +++ b/scripts/analysis/graph_energy_afo_x_displacement.sh @@ -0,0 +1,87 @@ +#!/bin/bash + +# Usage: ./graph_energy_afo_x_displacement.sh + +# This program creates xmgrace-readable output from a LAMMPS dump file. +# Independent variable: x displacement of each atom +# Dependent variable: energy of correlated atom + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +source $script_dir/func/dump_parsing.src +source $script_dir/func/utility.src + +# Test validity of input and output files, and create list of input files. + +dump_file=$1 +xmgrace_file=$2 +default_output_file=script_output.xm + +if [ -z $dump_file ]; then + echo No input file specified. Exiting. + exit 1 +fi + +echo Using input file $dump_file. + +if [ -w $dump_file -a -r $dump_file ]; then + echo $dump_file looks good. +else + echo Cannot access $dump_file. Exiting. + exit 1 +fi + +if [ -z $xmgrace_file ]; then + xmgrace_file=${default_output_file} + echo No output file specified. Using $xmgrace_file. +fi + +if `! touch $xmgrace_file`; then + echo Cannot access $xmgrace_file. Exiting. + exit 2 +fi + +echo Output to $xmgrace_file. + +> $xmgrace_file +> equilibrium_energy.tmp + + +num_atoms=$(parse_num_atoms_from_dump $dump_file) +echo Found $num_atoms atoms. + +# Index entries by atom ID +for atom_id in $(seq 1 $num_atoms); do + Z[$atom_id]=$(parse_coord x $dump_file $atom_id) + U[$atom_id]=$(parse_atomic_energy $dump_file $atom_id) +done + +# Bubble sort by x value. -- Not finished and not necessary +# size=$num_atoms +# count=0 +# until [[ $made_swap == "false" ]]; do +# made_swap="false" +# for index in $(seq 2 $size); do +# diff1=$(sed -n 5p ${info_array[$((index-1))]}) +# diff2=$(sed -n 5p ${info_array[$index]}) +# if [[ $(echo "$diff1 > $diff2"|bc) == "1" ]]; then +# temp_info=${info_array[$((index-1))]} +# info_array[$((index-1))]=${info_array[$index]} +# info_array[$index]=$temp_info +# made_swap="true" +# fi +# done +# +# done + + +# Write array to xmgrace-readable file. +echo Writing $num_atoms entries to table. + +for index in $(seq 1 $num_atoms ); do + echo ${Z[$index]} ${U[$index]} >> $xmgrace_file +done + +clean + +echo Done. +exit 0 diff --git a/scripts/analysis/graph_pressure_afo_x_displacement.sh b/scripts/analysis/graph_pressure_afo_x_displacement.sh new file mode 100755 index 0000000..5035a0c --- /dev/null +++ b/scripts/analysis/graph_pressure_afo_x_displacement.sh @@ -0,0 +1,87 @@ +#!/bin/bash + +# Usage: ./graph_energy_afo_x_displacement.sh + +# This program creates xmgrace-readable output from a LAMMPS dump file. +# Independent variable: x displacement of each atom +# Dependent variable: energy of correlated atom + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +source $script_dir/func/dump_parsing.src +source $script_dir/func/utility.src + +# Test validity of input and output files, and create list of input files. + +dump_file=$1 +xmgrace_file=$2 +default_output_file=script_output.xm + +if [ -z $dump_file ]; then + echo No input file specified. Exiting. + exit 1 +fi + +echo Using input file $dump_file. + +if [ -w $dump_file -a -r $dump_file ]; then + echo $dump_file looks good. +else + echo Cannot access $dump_file. Exiting. + exit 1 +fi + +if [ -z $xmgrace_file ]; then + xmgrace_file=${default_output_file} + echo No output file specified. Using $xmgrace_file. +fi + +if `! touch $xmgrace_file`; then + echo Cannot access $xmgrace_file. Exiting. + exit 2 +fi + +echo Output to $xmgrace_file. + +> $xmgrace_file +> equilibrium_energy.tmp + + +num_atoms=$(parse_num_atoms_from_dump $dump_file) +echo Found $num_atoms atoms. + +# Index entries by atom ID +for atom_id in $(seq 1 $num_atoms); do + Z[$atom_id]=$(parse_coord x $dump_file $atom_id) + U[$atom_id]=$(parse_atomic_pressure $dump_file $atom_id) +done + +# Bubble sort by x value. -- Not finished and not necessary +# size=$num_atoms +# count=0 +# until [[ $made_swap == "false" ]]; do +# made_swap="false" +# for index in $(seq 2 $size); do +# diff1=$(sed -n 5p ${info_array[$((index-1))]}) +# diff2=$(sed -n 5p ${info_array[$index]}) +# if [[ $(echo "$diff1 > $diff2"|bc) == "1" ]]; then +# temp_info=${info_array[$((index-1))]} +# info_array[$((index-1))]=${info_array[$index]} +# info_array[$index]=$temp_info +# made_swap="true" +# fi +# done +# +# done + + +# Write array to xmgrace-readable file. +echo Writing $num_atoms entries to table. + +for index in $(seq 1 $num_atoms ); do + echo ${Z[$index]} ${U[$index]} >> $xmgrace_file +done + +clean + +echo Done. +exit 0 diff --git a/scripts/analysis/graph_stress_afo_strain.sh b/scripts/analysis/graph_stress_afo_strain.sh new file mode 100755 index 0000000..b228c68 --- /dev/null +++ b/scripts/analysis/graph_stress_afo_strain.sh @@ -0,0 +1,65 @@ +#!/bin/bash + +# Usage: ./graph_stress_afo_strain.sh + +# This program creates xmgrace-readable output from a LAMMPS dump file. +# Independent variable: x displacement of each atom +# Dependent variable: energy of correlated atom + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +source $script_dir/func/log_parsing.src +source $script_dir/func/utility.src + +# Test validity of input and output files, and create list of input files. + +sample_dir=$1 +xmgrace_file=$2 +default_output_file=analyses/script_output.xm + +if [ -z $sample_dir ]; then + echo No input dir specified. Exiting. + exit 1 +fi + +echo Using input dir $sample_dir. + +if [ -z $xmgrace_file ]; then + xmgrace_file=${default_output_file} +fi + +mkdir -p analyses + +if `! touch $xmgrace_file`; then + echo Cannot access $xmgrace_file. Exiting. + exit 2 +fi + +echo Output to $xmgrace_file. + +> $xmgrace_file + + +lammps_logs=$(find $sample_dir -name 'log.lmp') + +# Find all minimization results and sort. +min_dirs=$(find $sample_dir -name 'min.*' -type d|sort) + +# Load dependent (stress) and independent (strain) values. +count="0" +for dir in $min_dirs; do + (( count++ )) + log=$dir/log.lmp + stress_in_bar=$(parse_final_system_stress $log) + indep[$count]=$(echo $dir|sed 's@/*$@@'|sed 's@.*/\([^/]*\)@\1@'|sed 's@min@0@') + dep[$count]=$(bc <<< "scale=10; $stress_in_bar * 10^-4") +done + +# Write array to xmgrace-readable file. +echo Writing $count entries to table. + +for index in $(seq 1 $count); do + echo ${indep[$index]} ${dep[$index]} >> $xmgrace_file +done + +echo Done. +exit 0 diff --git a/scripts/analysis/graph_stressxy_afo_x_displacement.sh b/scripts/analysis/graph_stressxy_afo_x_displacement.sh new file mode 100755 index 0000000..081d662 --- /dev/null +++ b/scripts/analysis/graph_stressxy_afo_x_displacement.sh @@ -0,0 +1,87 @@ +#!/bin/bash + +# Usage: ./graph_energy_afo_x_displacement.sh + +# This program creates xmgrace-readable output from a LAMMPS dump file. +# Independent variable: x displacement of each atom +# Dependent variable: energy of correlated atom + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +source $script_dir/func/dump_parsing.src +source $script_dir/func/utility.src + +# Test validity of input and output files, and create list of input files. + +dump_file=$1 +xmgrace_file=$2 +default_output_file=script_output.xm + +if [ -z $dump_file ]; then + echo No input file specified. Exiting. + exit 1 +fi + +echo Using input file $dump_file. + +if [ -w $dump_file -a -r $dump_file ]; then + echo $dump_file looks good. +else + echo Cannot access $dump_file. Exiting. + exit 1 +fi + +if [ -z $xmgrace_file ]; then + xmgrace_file=${default_output_file} + echo No output file specified. Using $xmgrace_file. +fi + +if `! touch $xmgrace_file`; then + echo Cannot access $xmgrace_file. Exiting. + exit 2 +fi + +echo Output to $xmgrace_file. + +> $xmgrace_file +> equilibrium_energy.tmp + + +num_atoms=$(parse_num_atoms_from_dump $dump_file) +echo Found $num_atoms atoms. + +# Index entries by atom ID +for atom_id in $(seq 1 $num_atoms); do + Z[$atom_id]=$(parse_coord x $dump_file $atom_id) + U[$atom_id]=$(parse_atomic_stressxy $dump_file $atom_id) +done + +# Bubble sort by x value. -- Not finished and not necessary +# size=$num_atoms +# count=0 +# until [[ $made_swap == "false" ]]; do +# made_swap="false" +# for index in $(seq 2 $size); do +# diff1=$(sed -n 5p ${info_array[$((index-1))]}) +# diff2=$(sed -n 5p ${info_array[$index]}) +# if [[ $(echo "$diff1 > $diff2"|bc) == "1" ]]; then +# temp_info=${info_array[$((index-1))]} +# info_array[$((index-1))]=${info_array[$index]} +# info_array[$index]=$temp_info +# made_swap="true" +# fi +# done +# +# done + + +# Write array to xmgrace-readable file. +echo Writing $num_atoms entries to table. + +for index in $(seq 1 $num_atoms ); do + echo ${Z[$index]} ${U[$index]} >> $xmgrace_file +done + +clean + +echo Done. +exit 0 diff --git a/scripts/bicrystal/sort_by_formation_energy.sh b/scripts/bicrystal/sort_by_formation_energy.sh new file mode 100755 index 0000000..8d11c18 --- /dev/null +++ b/scripts/bicrystal/sort_by_formation_energy.sh @@ -0,0 +1,81 @@ +# This program searches info files under and organizes them based +# on criteria outlined below. + +# Usage: ./sort_by_Formation_energy.sh + + +root_dir=$1 +output_file=$2 + +pristine_form_energy="7.956" # eV/atom +info_files=$(find $root_dir -name 'info') + +# write info file names to array. +count=0 +for info_file in $info_files; do +# Skip structures with energy diff over a threshold. +# greater_than_.3_diff=$(echo "scale=4 +# diff = $(sed -n 5p $info_file) +# pristine = $pristine_form_energy +# ratio = diff/pristine +# ratio > .3 +# " | bc) +# if [[ $greater_than_.3_diff == "1" ]]; then continue; fi + info_array[$((++count))]=$info_file +done + +echo "$count info files processed." + +# Bubble sort array according to formation energy diff. +#echo -n "[ ]" +size=$count +count=0 +until [[ $made_swap == "false" ]]; do + made_swap="false" + count=0 + for index in $(seq 2 $size); do + diff1=$(sed -n 5p ${info_array[$((index-1))]}) + diff2=$(sed -n 5p ${info_array[$index]}) + if [[ $(echo "$diff1 > $diff2"|bc) == "1" ]]; then + temp_info=${info_array[$((index-1))]} + info_array[$((index-1))]=${info_array[$index]} + info_array[$index]=$temp_info + made_swap="true" + fi + + (( count++ )) + + num_tiles_float=$(echo " + scale=4 + count = $count + size = $size + ratio = count / size + ratio * 20 + " | bc) + #echo $num_tiles_float + num_tiles=$(printf "%d" "$num_tiles_float" 2> /dev/null) + #echo $num_tiles + echo -ne "\r[" + for tile in $(seq 1 $num_tiles); do + echo -n "=" + done + for space in $(seq 1 $(( 20 - num_tiles))); do + echo -n ' ' + done + echo -n ']' + done + +done + +echo "" +echo -e "Output to $output_file." + +# output array to +echo $(date) > $output_file +echo "" >> $output_file +for index in $(seq 1 $size); do + echo "[$index]" >> $output_file + cat ${info_array[$index]} >> $output_file + echo "" >> $output_file +done + diff --git a/scripts/bicrystal/stage1.sh b/scripts/bicrystal/stage1.sh new file mode 100755 index 0000000..dc6d059 --- /dev/null +++ b/scripts/bicrystal/stage1.sh @@ -0,0 +1,97 @@ +#!/bin/bash + +# Stage 1 of the bicrystal unit population program. +# +# This program will find all files ending in .POSCAR in any subdirectories +# of [source dir] (or pwd if [source dir] is not specified), convert them +# to jmol cartesian snapshots, then populate a new directory tree under +# with these snapshots. + +# The program will then convert each jmol snapshot to a LAMMPS input file +# and shrink the simulation box around the sample. The program will also +# populate an info file for each sample, and store at this time the grain +# boundary mismatch angle in that file. + +# Usage: ./stage1.sh [source dir] + + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir="$script_dir/../bin" +root_dir=$1 +if [[ -z $2 ]]; then source_dir=$(pwd); else source_dir=$2; fi + +source_dir=$(echo "$source_dir"|sed 's@\([a-zA-Z0-9_-.]\)/*$@\1@') +root_dir=$(echo "$root_dir"|sed 's@\([a-zA-Z0-9_-.]\)/*$@\1@') + +source $script_dir/func/utility.src + + +# Locate all *.POSCAR under $1 +POSCAR_files=$(find $source_dir -name '*.POSCAR') + +#echo $POSCAR_files +num_files=$(echo $POSCAR_files|wc -w) +echo $num_files POSCAR files found. + +echo Processing files. Output to $root_dir. + +count=0 +echo -n "0% complete." +for POSCAR_file in $POSCAR_files; do + + # gather info + file_name=$(basename $POSCAR_file) + sample_name=$(echo $file_name|sed 's/.POSCAR//') + sample_dir=$(dirname $POSCAR_file) + + # create new directory + new_dir=$(echo $sample_dir|sed "s@^$source_dir@$root_dir/@"|sed 's/.POSCAR//'|sed 's@/$@@') + mkdir -p $new_dir + + # ylconv VASP:xyz, move to new dir + xyz_initial="${new_dir}/${sample_name}_initial.xyz" + $bin_dir/ylconv -svasp:xyz $POSCAR_file > $xyz_initial 2> /dev/null + +# echo $file_name +# echo $sample_name +# echo $sample_dir +# echo $new_dir +# echo $xyz_initial + + # convert to LAMMPS input + #echo $new_dir + #echo $sample_name + LAMMPS_input="${new_dir}/${sample_name}.input" + #echo $LAMMPS_input + #echo "$script_dir/conv/xyz_to_lammps_input.sh $xyz_initial > $LAMMPS_input.tmp" + $script_dir/conv/xyz_to_lammps_input.sh $xyz_initial > $LAMMPS_input.tmp + + # shrink box + $script_dir/manip/shrink_box.sh $LAMMPS_input.tmp > $LAMMPS_input + + # create info file, write basic information + info_file=${new_dir}/info + echo "$sample_dir/$sample_name" > $info_file + for iteration in $(seq $(echo "$sample_dir/$sample_name"|wc -c)); do echo -n "="; done >> $info_file + echo -ne "\n" >> $info_file + + # parse grain mismatch angle and save to info file + #mismatch_angle=$(head -n1 $POSCAR_file|sed 's/^.*angle\=\s*\([0-9.]\)\s*$//') + mismatch_angle=$(head -n1 $POSCAR_file|sed 's/^.*\=\s*\([0-9]\)[^0-9]*/\1/') + echo "$mismatch_angle" >> $info_file + + clean $new_dir > /dev/null + + (( count++ )) + + ratio=$(echo " + scale=2 + count = $count + num = $num_files + ratio = count / num + ratio + " | bc) + percent=$(echo $ratio|sed 's/\.//') + echo -ne "\r${percent}% complete." + +done \ No newline at end of file diff --git a/scripts/bicrystal/stage2.sh b/scripts/bicrystal/stage2.sh new file mode 100755 index 0000000..0157759 --- /dev/null +++ b/scripts/bicrystal/stage2.sh @@ -0,0 +1,38 @@ +#!/bin/bash + +# Stage 2 of the bicrystal unit population program will run +# relax_sample_and_box.sh for any LAMMPS input files found under , +# thus creating a unit cell for PBC from each sample. + +# Usage: ./stage2.sh + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +bin_dir=$script_dir/../bin +root_dir=$1 + +# find all input files +input_files=$(find $root_dir -name '*.input') +num_files=$(echo $input_files|wc -w) +echo Found $num_files input files. + +count=0 +echo -n "0% complete." +# relax sample/box +for input_file in $(echo $input_files); do + $script_dir/run/relax_sample_and_box.sh $input_file + + (( count++ )) + + ratio=$(echo " + scale=2 + count = $count + num = $num_files + ratio = count / num + ratio + " | bc) + percent=$(echo $ratio|sed 's/\.//') + echo -ne "\r${percent}% complete." + +done + +echo -en "\n" \ No newline at end of file diff --git a/scripts/bicrystal/stage3.sh b/scripts/bicrystal/stage3.sh new file mode 100755 index 0000000..dccc2d1 --- /dev/null +++ b/scripts/bicrystal/stage3.sh @@ -0,0 +1,154 @@ +#!/bin/bash + +# Usage: ./stage3.sh + +# Stage 3 of the bicrystal unit population program runs +# post-processing analyses on completed LAMMPS runs located +# under . +# +# +# Post-processing procedure: +# +# - Create initial and final state xyz files from .dump files. +# - Create ecfg with atomic coordinates, energy, and pressure +# - Create xmgrace-readable tables for each structure: +# * atomic energy as function of x displacement +# * atomic pressure as function of x displacement +# * atomic stress xy component as function of x displacement +# - Append info files with: +# atoms +# - +# +# +# Coordinations +# ------------- +# 4: # atoms +# 3: # atoms +# 2: # atoms +# 1: # atoms +# +# +# - Copy contents of all info files to file named "report" under +# . + + + + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +bin_dir=$script_dir/../bin +root_dir=$1 + +source $script_dir/func/log_parsing.src +source $script_dir/func/dump_parsing.src +source $script_dir/func/utility.src + +pristine_form_energy="-7.956" # eV/atom, value obtained from SEDREBO + # relaxation of pristine structure. + + +# Find all info files, used as indicators of completed LAMMPS run. +info_files=$(find $root_dir -name 'info') +num_info_files=$(echo $info_files|wc -w) + +# Find and write formation energy difference and coordination histogram. +echo -n "Analysing data, writing xyz files, creating tables, and " +echo -ne "appending info files for $num_info_files structures.\n" +sample_count=1 +count=0 +echo -n "0% complete." + +for info_file in $info_files; do + # Locate files. + proc_dir=$(dirname $info_file) + initial_dump_file=$(find $proc_dir -name '*.dump'|sort -n|sed -n 1p) + final_dump_file=$(find $proc_dir -name '*.dump'|sort -n -r|sed -n 1p) + + # Create initial and final state xyz files. + $script_dir/conv/lammps_dump_to_xyz.sh $initial_dump_file $proc_dir/initial.xyz >> /dev/null + $script_dir/conv/lammps_dump_to_xyz.sh $final_dump_file $proc_dir/final.xyz >> /dev/null + + #echo yo! + + # Create ecfg file with atomic energies and pressures. + $script_dir/conv/lammps_dump_to_xyz_with_energy_and_pressure.sh $final_dump_file $proc_dir/final_wEP.xyz.tmp >> /dev/null + $bin_dir/ylconv -sxyz:ecfg $proc_dir/final_wEP.xyz.tmp > $proc_dir/final.ecfg >> /dev/null 2> /dev/null + + # Create "minimized.input" for each final dump. + $script_dir/conv/lammps_dump_to_input.sh $final_dump_file $proc_dir/minimized.input >> /dev/null + + # Create xmgrace-readable tables. + energy_table_file="$proc_dir/energy_afo_x.xm" + pressure_table_file="$proc_dir/pressure_afo_x.xm" + stressxy_table_file="$proc_dir/stressxy_afo_x.xm" + $script_dir/analysis/graph_energy_afo_x_displacement.sh $final_dump_file $energy_table_file >> /dev/null + $script_dir/analysis/graph_pressure_afo_x_displacement.sh $final_dump_file $pressure_table_file >> /dev/null + $script_dir/analysis/graph_stressxy_afo_x_displacement.sh $final_dump_file $stressxy_table_file >> /dev/null + + #echo here! + + # Gather info. + energy=$(parse_final_energy $proc_dir/log.lmp) + num_atoms=$(parse_num_atoms_from_dump $final_dump_file) + form_energy=$(bc <<< "scale=10; $energy / $num_atoms") + form_energy_diff=$(bc <<< "scale=10; $form_energy - $pristine_form_energy") + box_xyz_initial=$(parse_box_dimensions_from_dump $initial_dump_file) + box_xyz_final=$(parse_box_dimensions_from_dump $final_dump_file) + + #echo hello? + + # Write to info file. + echo "$num_atoms atoms" >> $info_file + echo $form_energy_diff >> $info_file + echo $box_xyz_initial >> $info_file + echo $box_xyz_final >> $info_file + echo -e "Coordinations\n-------------" >> $info_file + coordination_histogram=$(parse_coordinations $final_dump_file) + for coordination_number in $(seq 0 9); do + num_with_coordination=$(echo $coordination_histogram|cut -d' ' -f$((coordination_number +1)) ) + if [[ $num_with_coordination > 0 ]]; then + echo -e "\t $coordination_number: $num_with_coordination" >> $info_file + fi + done + + #echo Hey! + + clean $proc_dir >> /dev/null + + (( count++ )) + ratio=$(echo " + scale=2 + count = $count + num = $num_info_files + count / num + " | bc) + percent=$(echo $ratio|sed 's/\.//') + echo -ne "\r${percent}% complete." +done +echo -en "\n" + + +# Compile info files to report. +echo Compiling info files to report. +report_file=$root_dir/report # $(date +%Y-%m-%d-%H:%M:%S) +date > $report_file +echo "" >> $report_file +sorted_info_files=$(echo $info_files|sort) +count=0 +echo -n "0% complete." +for info_file in $sorted_info_files; do + cat $info_file >> $report_file + echo -en "\n\n" >> $report_file + + (( count++ )) + ratio=$(echo " + scale=2 + count = $count + num = $num_info_files + count / num + " | bc) + percent=$(echo $ratio|sed 's/\.//') + echo -ne "\r${percent}% complete." +done +echo -en "\n" + + diff --git a/scripts/circe/bicrystal_units_preprocess.sub b/scripts/circe/bicrystal_units_preprocess.sub new file mode 100755 index 0000000..84bf582 --- /dev/null +++ b/scripts/circe/bicrystal_units_preprocess.sub @@ -0,0 +1,18 @@ +#!/bin/bash +#$ -N BICRYSTAL_UNITS_PREPROCESS +#$ -S /bin/bash +#$ -l h_rt=6:30:00,cpu_model=E5-2670,pcpus=6 +#$ -j y +#$ -cwd +#$ -o output.$JOB_ID +#$ -m abe +#$ -M othoulrich@gmail.com + +#script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +#mats_dir=$script_dir/../materials/unit_bicrystals + +#mkdir $script_dir/../proc + +cd materials +time ../scripts/bicrystal/stage1.sh ../proc + diff --git a/scripts/circe/bicrystal_units_relax.sub b/scripts/circe/bicrystal_units_relax.sub new file mode 100755 index 0000000..b8e4113 --- /dev/null +++ b/scripts/circe/bicrystal_units_relax.sub @@ -0,0 +1,17 @@ +#!/bin/bash +#$ -N BICRYSTAL_UNITS_RELAX +#$ -S /bin/bash +#$ -l h_rt=23:55:00,cpu_model=E5-2670,pcpus=5 +#$ -j y +#$ -cwd +#$ -o output.$JOB_ID +#$ -m abe +#$ -M othoulrich@gmail.com + +#script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +#mats_dir=$script_dir/../materials/unit_bicrystals + +#mkdir $script_dir/../proc + +time scripts/bicrystal/stage2.sh ./proc + diff --git a/scripts/circe/lammps_basic.sub b/scripts/circe/lammps_basic.sub new file mode 100755 index 0000000..a84bb6c --- /dev/null +++ b/scripts/circe/lammps_basic.sub @@ -0,0 +1,18 @@ +#!/bin/bash +#$ -N BICRYSTAL_UNITS_RELAX +#$ -S /bin/bash +#$ -l h_rt=23:55:00,cpu_model=E5-2670,pcpus=2 +#$ -j y +#$ -cwd +#$ -o output.$JOB_ID +#$ -m abe +#$ -M othoulrich@gmail.com + +#script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +#mats_dir=$script_dir/../materials/unit_bicrystals + +#mkdir $script_dir/../proc + +module purge +module load compilers/intel/2013sp1_cluster_xe +time $2 < $3 > $4 diff --git a/scripts/circe/lammps_exec.sh b/scripts/circe/lammps_exec.sh new file mode 100755 index 0000000..f9efa7e --- /dev/null +++ b/scripts/circe/lammps_exec.sh @@ -0,0 +1,32 @@ +#!/bin/bash + +# This script will run a single instance of lammps using the supplied +# arguments on circe's Grid Engine cluster. It is intended to be used +# in scripts that generate multiple LAMMPS runs. + +# Currently only supports 2 processors. + +# Usage: ./lammps_exec.sh + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir=$script_dir/../bin +lammps_exec=$bin_dir/lmp_circe-mkl + +module purge +modules="compilers/intel/2013_cluster_xe" +for module in $modules; do + module load $module +done + +sub_name="BICRYSTAL_UNITS_RELAX" +sub_shell="/bin/bash" +lnch_res="h_rt=23:55:00,cpu_model=E5-2670,pcpus=2" +merge_stderrout="y" +output_file="lammps_sub.\$JOB_ID" +sub_mail_opts="abe" +sub_email="othoulrich@gmail.com" + +qsub -b y -m $sub_mail_opts -M $sub_email -o $output_file -cwd -j $merge_stderrout -N $sub_name -l $lnch_res -S $sub_shell $lammps_exec < $1 > $2 + + + diff --git a/scripts/cluster/LAMMPS_1core.sub b/scripts/cluster/LAMMPS_1core.sub new file mode 100755 index 0000000..c1e4907 --- /dev/null +++ b/scripts/cluster/LAMMPS_1core.sub @@ -0,0 +1,21 @@ +#!/bin/bash +####This submission script requests the use of all nodes +####in the intel rack, using 4 cpus per node. +####Use --network=IB to run on the infiniband fabric +####Use --network=HPCE to run on the original gigabit fabric + +#SBATCH -J LAMMPS_1core +#SBATCH -o job_output/LAMMPS_1core.o%j +#SBATCH -e job_output/LAMMPS_1core.e%j +#SBATCH --share +#SBATCH -n 1 +#SBATCH -t 12:00:00 +#SBATCH --partition=amd_rack + +source /etc/profile.d/modules.sh +module purge +module load compilers/intel/2013sp1_cluster_xe + +srun /home/oulrich/msl/bin/lmp_msl-mkl < $1 > $2 + + diff --git a/scripts/cluster/strain_loop.sub b/scripts/cluster/strain_loop.sub new file mode 100755 index 0000000..f0eef98 --- /dev/null +++ b/scripts/cluster/strain_loop.sub @@ -0,0 +1,28 @@ +#!/bin/bash + +# Run apply_strain_sh on the sample in . +# Strain limit in strain dimension. +# Usage: sbatch strain_loop.sub + +####Use --network=IB to run on the infiniband fabric +####Use --network=HPCE to run on the original gigabit fabric + +#SBATCH -J strain_loop +#SBATCH -o strain_loop.o%j +#SBATCH -e strain_loop.e%j +#SBATCH --share +#SBATCH -n 1 +#SBATCH -t 12:00:00 +#SBATCH --partition=amd_rack + +source ~/.bashrc +source /etc/profile.d/modules.sh +module purge +module load compilers/intel/2013sp1_cluster_xe + + +date + +/home/oulrich/msl/scripts/run/apply_strain.sh $1 + +date \ No newline at end of file diff --git a/scripts/conduct_biaxial_stress_test_on_unit_bicrystals.sh b/scripts/conduct_biaxial_stress_test_on_unit_bicrystals.sh new file mode 100755 index 0000000..d513437 --- /dev/null +++ b/scripts/conduct_biaxial_stress_test_on_unit_bicrystals.sh @@ -0,0 +1,75 @@ +#!/bin/bash + +# This program will statically apply biaxial strain on a sample or samples +# by some delta-strain. + +# Usage: ./biaxial_stress_test.sh [source dir] + +# For any samples found under [source dir] (or current directory if +# [source dir] is not supplied), this program will search for LAMMPS input +# called "minimized.input." This program assumes the structure to be a cell +# intended for periodic boundary conditions. + +# For each of these inputs, the program will call "stretch.x," a c++ +# program that will created a new LAMMPS input file with a box size larger +# by delta-strain in the x and y dimensions, and transform the atomic +# coordinates so that each atom's position relative to the simulation box +# remains unchanged. + +# The program will then run a minimization and repeat this process until +# a maximum strain is reached. + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir="$script_dir/../bin" +root_dir=$1 +if [[ -z $2 ]]; then source_dir=$(pwd); else source_dir=$2; fi + +source $script_dir/func/utility.src +source $script_dir/func/input_parsing.src + +input_files=$(find $source_dir -name 'minimized.input') +num_files=$(echo $input_files|wc -l) + +echo Found $num_files input files. Creating initial states. + +origin_dir=$(pwd) + +count="0" +for input_file in $input_files; do + # create new directory and set initial.input. + file_name=$(basename $input_file) + sample_dir=$(dirname $input_file) + new_dir=$(echo $sample_dir|sed "s@^$source_dir@$root_dir/@"|sed 's@/*$@@') + mkdir -p $new_dir + cp $input_file $new_dir/initial.input + + cd $new_dir + + simulation_box_lengths initial.input > box_lengths.tmp + read Lx Ly Lz < box_lengths.tmp + + # Setup strain lengths because cluster doesn't have bc. + strain_sequence=$(seq 5 5 500| + sed 's/^\([0-9]\)$/00\1/'| + sed 's/^\([0-9]\)\([0-9]\)$/0\1\2/') + + > strain_lengths.tmp + + pwd + + for strain in $strain_sequence; do + new_Lx=$(bc <<< "scale=10; $Lx * (1.$strain)") + new_Ly=$(bc <<< "scale=10; $Ly * (1.$strain)") + echo "STRAIN=$strain $new_Lx $new_Ly" >> strain_lengths.tmp + done + + + #sbatch $script_dir/cluster/strain_loop.sub . + $script_dir/run/apply_strain.sh . + (( count++ )) + + cd $origin_dir +done + + +echo $count threads submitted. diff --git a/scripts/conv/jmol_animation_from_snapshots.sh b/scripts/conv/jmol_animation_from_snapshots.sh new file mode 100755 index 0000000..558c1f9 --- /dev/null +++ b/scripts/conv/jmol_animation_from_snapshots.sh @@ -0,0 +1,110 @@ +#!/bin/bash + +# A script to create a jmol-formatted animation file from xyz files +# output by LAMMPS. + +# Usage: ./create_animation.sh +# +# must contain xyz output files from a LAMMPS +# simulation. These files must be formatted as prescribed by +# create_xyz.sh as this script uses create_xyz.sh to create +# individual jmol-formatted files. Any files in +# ending in .xyz will be processed. The files are processed +# in alphanumerical order by first converting integer values +# to floats. + +script_dir=`echo $0|sed 's/\(.*\)\/[^/]*/\1/'` + +# Some functions used by this program. + + + + + + + +# Test validity of input and output files, and create list of input files. + +input_directory=$1 +output_file=$2 +default_output_file=script_output.ani + +if [ -z $input_directory ]; then + input_directory=`pwd` + echo No input directory specified. Using current directory. +fi + +echo Using input directory $input_directory. + +if [ -w $input_directory -a -r $input_directory ]; then + # Have to translate integers to doubles in stream to sort properly. + sorted_list=`find $input_directory -maxdepth 1 -name '0-0.xyz' -o -name '*.xyz' -a ! -name '*-0.xyz'|sed 's/\/\([0-9]*\)-\([0-9]\)/\/\1.0-\2/'|sort -n` + # Stream edit must be removed so filenames correlate. + input_files=`echo "$sorted_list"|sed 's/\([0-9]\)\.0-/\1-/'` + echo Found `echo $input_files| wc -w` input files. +else + echo Cannot access directory. Exiting. + exit 1 +fi + +if [ -z $output_file ]; then + output_file=${input_directory}/${default_output_file} + echo No output file specified. Using $output_file. +fi + +if `! touch $output_file`; then + echo Cannot access $output_file. Exiting. + exit 2 +else + > $output_file +fi + +echo Output to $output_file. + + + +# Create jmol-readable xyz file for each animation step. + +log_file=./tmp.anim.log +step_num=0 +tmp_output_files="" + +echo Creating individual coordinate sets for animation. + +echo " " >> $log_file +echo " " >> $log_file +echo New run occuring. >> $log_file +echo `date` >> $log_file + +for input_file in $input_files; do + echo " " >> $log_file + echo Creating new animation step. >> $log_file + step_file=$input_directory/tmp.anim.$step_num + if `${script_dir}/create_xyz.sh $input_file $step_file $step_num >> tmp.anim.log`; then + tmp_output_files="$tmp_output_files $step_file" + echo -n "$((++step_num)) " + fi +done + +echo "" + +num_steps=`find $input_directory -maxdepth 1 -name 'tmp.anim.[0-9]*'|wc -w` +echo Created $num_steps animation steps. $step_num expected. Log in $log_file. + + + +# Create jmol-readable animation file from output_files. + +echo Creating animation from coordinate sets. +for file in $tmp_output_files; do + cat $file >> $output_file +done + +${script_dir}/clean.sh + +echo Done. +exit 0 + + + + diff --git a/scripts/conv/lammps_dump_to_input.sh b/scripts/conv/lammps_dump_to_input.sh new file mode 100755 index 0000000..31795da --- /dev/null +++ b/scripts/conv/lammps_dump_to_input.sh @@ -0,0 +1,153 @@ +#!/bin/bash + +# A script to create a LAMMPS input data file from an atomic data dump +# by LAMMPS. +# +# Usage: ./lammps_dump_to_input.sh + +# Currently, this program assumes all atoms are carbon ("1"). +# It also assumes the LAMMPS dump file correctly reported the +# number of atoms. + +input_file=$1 +output_file=$2 +default_output_file="fromdump.input" + + +# Test validity of input and output files and step number. +if [ -z $input_file ]; then + echo No input file given. Exiting. + exit 2 +fi + +if [ -r $input_file ] +then + echo Using input file $input_file. +else + echo Cannot read $input_file. Exiting. + exit 3 +fi + +if [ -z $output_file ]; then + echo No output file given. Using $default_output_file. + output_file=$default_output_file +else + echo Output to $output_file. +fi + +if touch $output_file; then + echo Output file looks good. +else + Cannot write to output file. Exiting. + exit 4 +fi + + +# Read info from the LAMMPS dump. +num_atoms=0 +line_num=0 + +while read -r line; do + + if [[ -z "$line" ]]; then continue; fi + + if [[ $(( ++line_num )) -eq 1 ]]; then + if [ "$line" != "ITEM: TIMESTEP" ]; then + echo Are you sure $input_file is a LAMMPS xyz output file? + fi + fi + + if [[ $(echo "$line"|cut -d' ' -f1,2,3) == "ITEM: BOX BOUNDS" ]]; then + read -r xlo xhi other + read -r ylo yhi other + read -r zlo zhi other + fi + + if [[ "$line" == "ITEM: NUMBER OF ATOMS" ]]; then + read -r num_atoms + if [ $num_atoms -gt 0 ]; then + echo Number of atoms found: $num_atoms + continue + else + echo Number of atoms not found. + exit 5 + fi + fi + + # Collect atomic data. + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + echo Compiling coordinate list. + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + column=$(echo $line|cut -d' ' -f$i) + case $column in + "id") id_pos=$((i-2)) ;; + "x") x_pos=$((i-2)) ;; + "y") y_pos=$((i-2)) ;; + "z") z_pos=$((i-2)) ;; + esac + (( i++ )) + done + for index in $(seq 1 $num_atoms); do + read -r atomic_data + atom_id[$index]=$(echo "$atomic_data"|cut --fields=$id_pos -d' ') + coords[$index]=$(echo "$atomic_data"| + cut --fields=$x_pos,$y_pos,$z_pos -d' ') + done + fi +done < $input_file + +if [ $num_atoms -eq 0 ]; then + echo No atoms found. Exiting. + exit 6 +fi + + +# Bubble sort atoms by atom_id. +echo Sorting atoms. +size=$num_atoms +count=0 +until [[ $made_swap == "false" ]]; do + made_swap="false" + for index in $(seq 2 $size); do + if [[ ${atom_id[$index]} < ${atom_id[$index-1]} ]]; then + temp_id=${atom_id[$((index-1))]} + temp_coords=${coords[$((index-1))]} + atom_id[$((index-1))]=${atom_id[$index]} + coords[$((index-1))]=${coords[$index]} + atom_id[$index]=$temp_id + coords[$index]=$temp_coords + made_swap="true" + fi + done + +done + + +# Write new LAMMPS input data. +echo Writing LAMMPS input data to $output_file. +echo -n "LAMMPS input data file created using " > $output_file +echo "OAU LAMMPS dump->LAMMPS input script." >> $output_file +echo "" >> $output_file +echo "$num_atoms atoms" >> $output_file +echo "" >> $output_file +echo "" >> $output_file +echo "1 atom types" >> $output_file +echo "" >> $output_file +echo "$xlo $xhi xlo xhi" >> $output_file +echo "$ylo $yhi ylo yhi" >> $output_file +echo "$zlo $zhi zlo zhi" >> $output_file +echo "" >> $output_file +echo "Masses" >> $output_file +echo "" >> $output_file +echo "1 12.01" >> $output_file +echo "" >> $output_file +echo "Atoms" >> $output_file +echo "" >> $output_file +for index in $(seq 1 $num_atoms); do + echo "$index 1 ${coords[$index]}" >> $output_file +done + +# Finished. +echo Done. +exit 0 \ No newline at end of file diff --git a/scripts/conv/lammps_dump_to_xyz.sh b/scripts/conv/lammps_dump_to_xyz.sh new file mode 100755 index 0000000..bb2b677 --- /dev/null +++ b/scripts/conv/lammps_dump_to_xyz.sh @@ -0,0 +1,134 @@ +#!/bin/bash + + +# A script to create an xyz file from an atomic data dump +# by LAMMPS. +# +# Usage: ./create_xyz.sh + +# Currently, this program assumes all atoms are carbon ("C"). +# It also assumes the LAMMPS output file correctly reported the +# number of atoms. Step number can be used if the output file is +# intended as part of a jmol animation. + + + +# Test validity of input and output files and step number. + +input_file=$1 + +if [ -z $input_file ]; then + echo No input file given. Exiting. + exit 2 +fi + +if [ -r $input_file ] +then + echo Using input file $input_file. +else + echo Cannot read $input_file. Exiting. + exit 3 +fi + + +default_output_file="script_output.xyz" +output_file=$2 +if [ -z $output_file ]; then + echo No output file given. Using $default_output_file. + output_file=$default_output_file +else + echo Output to $output_file. +fi + +if touch $output_file; then + echo Output file looks good. +else + Cannot write to output file. Exiting. + exit 4 +fi + +step_line="" + +if [ -z $3 ]; then + echo No step number specified. Creating singular output. +else + if [ $3 -ge 0 ]; then + step_line="STEP $3" + echo Output intended for animation step $3. + else + echo Invalid step number. Exiting. + exit 5 + fi +fi + + + +# Read atom list from the input file. +# +# Assuming LAMMPS output atom table format: +# id element x y z f[x] f[y] f[z]. + +num_atoms=0 +line_num=0 + +while read -r line; do + + if [ -z "$line" ]; then continue; fi + + if [ $(( ++line_num )) -eq 1 ]; then + if [ "$line" != "ITEM: TIMESTEP" ]; then + echo Are you sure $input_file is a LAMMPS xyz output file? + fi + fi + + if [ "$line" == "ITEM: NUMBER OF ATOMS" ]; then + read -r num_atoms + if [ $num_atoms -gt 0 ]; then + echo Number of atoms found: $num_atoms + continue + else + echo Number of atoms not found. + fi + fi + + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + echo Compiling coordinate list. + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "x" ]]; then x_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "y" ]]; then y_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "z" ]]; then z_pos=$((i-2)); fi + (( i++ )) + done + for index in $(seq 1 $num_atoms); do + read -r coord_data + coords[$index]=$(echo "$coord_data"|cut --fields=$x_pos,$y_pos,$z_pos -d' ') + done + fi + + + +done < $input_file + +if [ $num_atoms -eq 0 ]; then + echo No atoms found. Exiting. + exit 6 +fi + + + + +# Write atom list to output file. + +echo Writing xyz format to $output_file. + +echo $num_atoms > $output_file +echo $step_line >> $output_file + +for index in $(seq 1 $num_atoms); do + echo C ${coords[$index]} >> $output_file +done + + +echo Done. +exit 0 \ No newline at end of file diff --git a/scripts/conv/lammps_dump_to_xyz_with_energy_and_pressure.sh b/scripts/conv/lammps_dump_to_xyz_with_energy_and_pressure.sh new file mode 100755 index 0000000..9f04a96 --- /dev/null +++ b/scripts/conv/lammps_dump_to_xyz_with_energy_and_pressure.sh @@ -0,0 +1,136 @@ +#!/bin/bash + + +# A script to create an xyz file from an atomic data dump +# by LAMMPS. +# +# Usage: ./create_xyz.sh + +# Currently, this program assumes all atoms are carbon ("C"). +# It also assumes the LAMMPS output file correctly reported the +# number of atoms. Step number can be used if the output file is +# intended as part of a jmol animation. + + + +# Test validity of input and output files and step number. + +input_file=$1 + +if [ -z $input_file ]; then + echo No input file given. Exiting. + exit 2 +fi + +if [ -r $input_file ] +then + echo Using input file $input_file. +else + echo Cannot read $input_file. Exiting. + exit 3 +fi + + +default_output_file="script_output.xyz" +output_file=$2 +if [ -z $output_file ]; then + echo No output file given. Using $default_output_file. + output_file=$default_output_file +else + echo Output to $output_file. +fi + +if touch $output_file; then + echo Output file looks good. +else + Cannot write to output file. Exiting. + exit 4 +fi + +step_line="" + +if [ -z $3 ]; then + echo No step number specified. Creating singular output. +else + if [ $3 -ge 0 ]; then + step_line="STEP $3" + echo Output intended for animation step $3. + else + echo Invalid step number. Exiting. + exit 5 + fi +fi + + + +# Read atom list from the input file. +# +# Assuming LAMMPS output atom table format: +# id element x y z f[x] f[y] f[z]. + +num_atoms=0 +line_num=0 + +while read -r line; do + + if [ -z "$line" ]; then continue; fi + + if [ $(( ++line_num )) -eq 1 ]; then + if [ "$line" != "ITEM: TIMESTEP" ]; then + echo Are you sure $input_file is a LAMMPS xyz output file? + fi + fi + + if [ "$line" == "ITEM: NUMBER OF ATOMS" ]; then + read -r num_atoms + if [ $num_atoms -gt 0 ]; then + echo Number of atoms found: $num_atoms + continue + else + echo Number of atoms not found. + fi + fi + + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + echo Compiling atomic data. + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + case $(echo $line|cut -d' ' -f$i) in + "x") x_pos=$((i-2)) ;; + "y") y_pos=$((i-2)) ;; + "z") z_pos=$((i-2)) ;; + "c_atomic_energy") atomic_energy_pos=$((i-2)) ;; + "v_atomic_pressure") atomic_pressure_pos=$((i-2)) ;; + esac + (( ++i )) + done + #echo $words : $x_pos : $y_pos : $z_pos : $atomic_energy_pos : $atomic_pressure_pos + for index in $(seq 1 $num_atoms); do + read -r atomic_data_line + atomic_data[$index]=$(echo "$atomic_data_line"|cut --fields=$x_pos,$y_pos,$z_pos,$atomic_energy_pos,$atomic_pressure_pos -d' ') + done + fi +done < $input_file + +if [ $num_atoms -eq 0 ]; then + echo No atoms found. Exiting. + exit 6 +fi + + + + +# Write atom list to output file. + +echo Writing xyz format to $output_file. + +echo $num_atoms > $output_file +echo $step_line >> $output_file + +for index in $(seq 1 $num_atoms); do + echo C ${atomic_data[$index]} >> $output_file +done + + +echo Done. +exit 0 \ No newline at end of file diff --git a/scripts/conv/mpeg4_from_jmol_anim.sh b/scripts/conv/mpeg4_from_jmol_anim.sh new file mode 100755 index 0000000..f040ce7 --- /dev/null +++ b/scripts/conv/mpeg4_from_jmol_anim.sh @@ -0,0 +1,26 @@ +#!/bin/bash + +# Script to create an mpeg4 from a jmol animation. + +script_dir="$(dirname $0)/.." + +source $script_dir/func/utility.src + +mkdir images.tmp + +echo 'frame 1 +num_frames = getProperty("modelInfo.modelCount") +for (var i = 1; i <= num_frames; i = i+1) + var filename = "images.tmp/movie"+("00000"+i)[-4][0]+".jpg" + write IMAGE 800 600 JPG @filename + frame next +end for +exitJmol' >> make_images.jmol.tmp + +jmol -k --nosplash $1 -s make_images.jmol.tmp + +mencoder "mf://images.tmp/*.jpg" -o $1.avi -ovc lavc -lavcopts vcodec=msmpeg4v2:autoaspect:vbitrate=2160000:mbd=2:keyint=132:vqblur=1.0:cmp=2:subcmp=2:dia=2:mv0:last_pred=3 -fps 8 + +clean + + diff --git a/scripts/conv/mpeg4_from_jpgs.sh b/scripts/conv/mpeg4_from_jpgs.sh new file mode 100755 index 0000000..d90ecb3 --- /dev/null +++ b/scripts/conv/mpeg4_from_jpgs.sh @@ -0,0 +1,24 @@ +#!/bin/bash + +# Script to create an mpeg4 from a jmol animation. + +script_dir="$(dirname $0)" + +mkdir images.tmp + +echo 'frame 1 +num_frames = getProperty("modelInfo.modelCount") +for (var i = 1; i <= num_frames; i = i+1) + var filename = "images.tmp/movie"+("00000"+i)[-4][0]+".jpg" + write IMAGE 800 600 JPG @filename + frame next +end for +exitJmol' >> make_images.jmol.tmp + +jmol -k --nosplash $1 -s make_images.jmol.tmp + +mencoder "mf://images.tmp/*.jpg" -o $1.avi -ovc lavc -lavcopts vcodec=msmpeg4v2:autoaspect:vbitrate=2160000:mbd=2:keyint=132:vqblur=1.0:cmp=2:subcmp=2:dia=2:mv0:last_pred=3 -fps 8 + +$script_dir/clean.sh + + diff --git a/scripts/conv/xyz_to_lammps_input.sh b/scripts/conv/xyz_to_lammps_input.sh new file mode 100755 index 0000000..0508188 --- /dev/null +++ b/scripts/conv/xyz_to_lammps_input.sh @@ -0,0 +1,44 @@ +#!/bin/bash + +# Creates a LAMMPS output file from a jmol snapshot, provided the jmol +# is in xyz format. Box size is arbitrary, as currently written. LAMMPS +# file is written to stdout. + +# Only works with carbon. + +# Usage: ./xyz_to_lammps_input.sh + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') + +source $script_dir/func/utility.src + +xyz_file=$1 + +cat $xyz_file|sed 's/C/1/' > $xyz_file.tmp + +num_atoms=$(( $(cat $xyz_file.tmp|wc -l) - 2)) +new_filename=`echo $xyz_file.tmp|sed 's/xyz/input/'` + +echo "LAMMPS Input file created using OAU xyz->input script." # > $new_filename +echo "" # >> $new_filename +echo "${num_atoms} atoms" # >> $new_filename +echo "" # >> $new_filename +echo "1 atom types" # >> $new_filename +echo "" # >> $new_filename +echo "-30 30 xlo xhi" # >> $new_filename +echo "-30 30 ylo yhi" # >> $new_filename +echo "-30 30 zlo zhi" # >> $new_filename +echo "" # >> $new_filename +echo "Masses" # >> $new_filename +echo "" # >> $new_filename +echo "1 12.01" # >> $new_filename +echo "" # >> $new_filename +echo "Atoms" # >> $new_filename +echo "" # >> $new_filename + +for atom_id in $(seq 1 $num_atoms); do + line_num=$((atom_id + 2)) + echo -n "$atom_id " + sed -n ${line_num}p $xyz_file.tmp|sed 's/C/1/' +done + # cat $1.tmp.2 # >> $new_filename diff --git a/scripts/func/dump_parsing.src b/scripts/func/dump_parsing.src new file mode 100755 index 0000000..03c55a2 --- /dev/null +++ b/scripts/func/dump_parsing.src @@ -0,0 +1,334 @@ +# Return x, y, and/or z coordinate(s) for atom # + +# Usage: parse_coord [x][y][z] + +parse_coord() { + x_on=$(echo $1|sed 's/^[^x]*x[^x]*$*/1/') + y_on=$(echo $1|sed 's/^[^y]*y[^y]*$*/1/') + z_on=$(echo $1|sed 's/^[^z]*z[^z]*$*/1/') + ##echo $x_on $y_on $z_on > /dev/stderr + + found_table="false" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $found_table == "true" ]]; then + if [[ $(echo $line|cut -d' ' -f1) == $3 ]]; then + x=$(echo $line|cut -d' ' -f$x_pos) + y=$(echo $line|cut -d' ' -f$y_pos) + z=$(echo $line|cut -d' ' -f$z_pos) + ##echo $x > /dev/stderr + else continue + fi + if [[ $x_on == "1" ]]; then + echo -n "$x " + ##echo "Hello" > /dev/stderr + fi + if [[ $y_on == "1" ]]; then + echo -n "$y " + fi + if [[ $z_on == "1" ]]; then + echo -n "$z " + fi + break + fi + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "x" ]]; then x_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "y" ]]; then y_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "z" ]]; then z_pos=$((i-2)); fi + ##echo $x_pos $y_pos $z_pos > /dev/stderr + (( i++ )) + done + found_table="true" + fi + ##echo "$found_table: $x $y $z" > /dev/stderr + done < $2 + #echo -ne "\n" +} + + +# Function to return a particular atom's energy from a LAMMPS dump file. +# +# Usage: parse_atom_energy + +parse_atomic_energy() { + found_table="false" + energy=0 + energy_pos=0 + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $found_table == "true" ]]; then + if [[ $(echo $line|cut -d' ' -f1) == $2 ]]; then + energy=$(echo $line|cut -d' ' -f$energy_pos) + else continue + fi + break + fi + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "c_atomic_energy" ]]; then + energy_pos=$((i-2)) + fi + (( i++ )) + done + found_table="true" + fi + done < $1 + echo $energy +} + + +# Function to return a particular atom's pressure from a LAMMPS dump file. +# v_atomic_pressure is defined in a LAMMPS script, usually as +# v_atomic_pressure = (stress[xx] + stress[yy])/2. +# +# Usage: parse_atomic_pressure + +parse_atomic_pressure() { + found_table="false" + pressure=0 + pressure_pos=0 + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $found_table == "true" ]]; then + if [[ $(echo $line|cut -d' ' -f1) == $2 ]]; then + pressure=$(echo $line|cut -d' ' -f$pressure_pos) + else continue + fi + break + fi + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "v_atomic_pressure" ]]; then + pressure_pos=$((i-2)) + fi + (( i++ )) + done + found_table="true" + fi + done < $1 + echo $pressure +} + + +# Returns the average bond length for all bonds between the atom with ID +# and its neighbors. + +# Usage: parse_avg_bond_length + + +parse_avg_bond_length() { + LAMMPS_dump=$1 + atom_id=$atom_id + cutoff_dist="1.7" #angstroms + neb="0" + r="0.0" + #echo Hello? > /dev/stderr + coords_ori=$(parse_coord xyz $LAMMPS_dump $atom_id) + x_ori=$(echo $coords_ori|cut -d' ' -f1|sed 's/[eE]\+/\*10\^/') + y_ori=$(echo $coords_ori|cut -d' ' -f2|sed 's/[eE]\+/\*10\^/') + z_ori=$(echo $coords_ori|cut -d' ' -f3|sed 's/[eE]\+/\*10\^/') + #echo Greetings. > /dev/stderr + #x_ori=$(parse_coord x $LAMMPS_dump $atom_id|sed 's/[eE]\+/\*10\^/') + #y_ori=$(parse_coord y $LAMMPS_dump $atom_id|sed 's/[eE]\+/\*10\^/') + #z_ori=$(parse_coord z $LAMMPS_dump $atom_id|sed 's/[eE]\+/\*10\^/') + #echo $x_ori $y_ori $z_ori > /dev/stderr + found_table="false" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $found_table == "true" ]]; then + remote_id=$(echo $line|cut -d' ' -f$id_pos) + if [[ $remote_id == $atom_id ]]; then continue; fi + #coords_rem=$(parse_coord xyz $LAMMPS_dump $remote_id ) + #x_rem=$(echo $coords_rem|cut -d' ' -f1|sed 's/[eE]\+/\*10\^/') + #y_rem=$(echo $coords_rem|cut -d' ' -f2|sed 's/[eE]\+/\*10\^/') + #z_rem=$(echo $coords_rem|cut -d' ' -f3|sed 's/[eE]\+/\*10\^/') + x_rem=$(echo $line|cut -d' ' -f$x_pos|sed 's/[eE]\+/\*10\^/') + y_rem=$(echo $line|cut -d' ' -f$y_pos|sed 's/[eE]\+/\*10\^/') + z_rem=$(echo $line|cut -d' ' -f$z_pos|sed 's/[eE]\+/\*10\^/') + #echo $x_ori - $x_rem > /dev/stderr + #echo $y_ori - $y_rem > /dev/stderr + #echo $z_ori - $z_rem > /dev/stderr + dist=$(echo "scale=5 + x=$x_ori - $x_rem + y=$y_ori - $y_rem + z=$z_ori - $z_rem + sqrt(x*x + y*y + z*z) + "|bc) + #dist="7" + #echo $dist > /dev/stderr + #echo $r + if [[ $(bc <<< "$dist < $cutoff_dist") == "1" ]]; then + (( neb++ )) + r_tmp=$(bc <<< "$r + $dist") + r=$r_tmp + fi + fi + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "id" ]]; then id_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "x" ]]; then x_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "y" ]]; then y_pos=$((i-2)); fi + if [[ $(echo $line|cut -d' ' -f$i) == "z" ]]; then z_pos=$((i-2)); fi + #echo $x_pos $y_pos $z_pos > /dev/stderr + (( i++ )) + done + found_table="true" + fi + done < $LAMMPS_dump + echo $(bc <<< "scale=5; $r / $neb") + #echo $(bc <<< "scale=5; $r") +} + + + +# Function to return a particular atom's stress xy component from a LAMMPS +# dump file. This is the stress [4] component according to LAMMPS. +# +# Usage: parse_atomic_stressxy + +parse_atomic_stressxy() { + found_table="false" + stressxy=0 + stressxy_pos=0 + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $found_table == "true" ]]; then + if [[ $(echo $line|cut -d' ' -f1) == $2 ]]; then + stressxy=$(echo $line|cut -d' ' -f$stressxy_pos) + else continue + fi + break + fi + if [[ $(echo $line|cut -f1,2 -d' ') == "ITEM: ATOMS" ]]; then + i=3; words=$(echo $line|wc -w); + while [[ "$i" -le "$words" ]]; do + if [[ $(echo $line|cut -d' ' -f$i) == "c_atomic_stress[4]" ]]; then + stressxy_pos=$((i-2)) + fi + (( i++ )) + done + found_table="true" + fi + done < $1 + echo $stressxy +} + + +# Return histrogram of atomic coordination from LAMMPS dump file. Bins are +# 0-9. Output format is "# # # # # # # # # #". +# +# Usage: parse_coordinations + +parse_coordinations() { + num_0=0 + num_1=0 + num_2=0 + num_3=0 + num_4=0 + num_5=0 + num_6=0 + num_7=0 + num_8=0 + num_9=0 + coordination_col=8 + found_table="false" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + num_fields=$(echo $line_read|wc -w) + #echo $num_fields + if [[ $found_table == "false" ]]; then + if [[ $(echo $line|cut -d' ' -f1) == "ITEM:" && $(echo $line|cut -d' ' -f2) == "ATOMS" ]]; then + found_table=true + #echo Found it + for field_num in $(seq 1 $num_fields); do + if [[ $(echo $line|cut -d' ' -f$field_num) == "c_crd" ]]; then + coordination_col=$((field_num - 2)) + break + fi + done + fi + continue + fi + #echo here + #echo $coordination_col + coordination_num=$(echo $line|cut -d' ' -f$coordination_col) + case $coordination_num in + 0) (( num_0++ )) ;; + 1) (( num_1++ )) ;; + 2) (( num_2++ )) ;; + 3) (( num_3++ )) ;; + 4) (( num_4++ )) ;; + 5) (( num_5++ )) ;; + 6) (( num_6++ )) ;; + 7) (( num_7++ )) ;; + 8) (( num_8++ )) ;; + 9) (( num_9++ )) ;; + esac + done < $1 + echo $num_0 $num_1 $num_2 $num_3 $num_4 $num_5 $num_6 $num_7 $num_8 $num_9 +} + + +# Return + + + +# Return number of atoms found in LAMMPS dump file. +# +# Usage: parse_num_atoms_from_dump + +parse_num_atoms_from_dump() { + num_atoms="0" + while [[ $num_atoms == "0" ]]; do + read -r line_read + line=$(echo $line_read|sed 's/^\s*//') + if [[ $line == "ITEM: NUMBER OF ATOMS" ]]; then + read num_atoms anything_else + break + fi + continue + done < $1 + echo $num_atoms +} + +# Return "$xlo $xhi $ylo $yhi $zlo $zhi" from to stdout. +# +# Usage: parse_box_dimensions_from_dump +parse_box_dimensions_from_dump() { + xlo=0 + xhi=0 + ylo=0 + yhi=0 + zlo=0 + zhi=0 + while read -r line_read ; do + line=$(echo $line_read|sed 's/^\s*//') + if [[ $(echo $line|cut -d' ' -f1-3) == "ITEM: BOX BOUNDS" ]]; then + read xlo xhi + read ylo yhi + read zlo zhi + break; + fi + done < $1 + echo "$xlo $xhi $ylo $yhi $zlo $zhi" +} + + +# Return Lx, Ly, and Lz from to stdout. Format: +# "Lx Ly Lz". +# +# Usage: parse_box_lengths_from_dump +parse_box_lengths_from_dump() { + parse_box_dimensions_from_dump $1 > tmp.boxdims + read xlo xhi ylo yhi zlo zhi < tmp.boxdims + rm tmp.boxdims + Lx=$(bc <<< "$xhi - $xlo") + Ly=$(bc <<< "$yhi - $ylo") + Lz=$(bc <<< "$zhi - $zlo") + echo $Lx $Ly $Lz +} \ No newline at end of file diff --git a/scripts/func/input_parsing.src b/scripts/func/input_parsing.src new file mode 100755 index 0000000..5fcf8d0 --- /dev/null +++ b/scripts/func/input_parsing.src @@ -0,0 +1,36 @@ + +# Functions for parsing LAMMPS input files. + + +# Reads LAMMPS input data file, returns the file's box. +# +# Usage: simulation_box_coords +simulation_box_coords() { + found_box="false" + while read -r one two three four five other; do + until [[ $three == "types" ]]; do + read -r one two three other + done + read toss + read xlo xhi other + read ylo yhi other + read zlo zhi other + break + done < $1 + echo $xlo $xhi $ylo $yhi $zlo $zhi +} + + +# Print simulation box side lengths to stdout with format "Lx Ly Lz". +# +# Usage: simulation_box_lengths +simulation_box_lengths() { + simulation_box_coords $1 > box.coords.tmp + read xlo xhi ylo yhi zlo zhi < box.coords.tmp + + rm box.coords.tmp + Lx=$(bc <<< "scale=10; $xhi - $xlo") + Ly=$(bc <<< "scale=10; $yhi - $ylo") + Lz=$(bc <<< "scale=10; $zhi - $zlo") + echo $Lx $Ly $Lz +} \ No newline at end of file diff --git a/scripts/func/lammps_functions.src b/scripts/func/lammps_functions.src new file mode 100755 index 0000000..0934aa8 --- /dev/null +++ b/scripts/func/lammps_functions.src @@ -0,0 +1,99 @@ +#!/bin/bash + +# Usage: loc_x +loc_x() { cat $1|grep "^$2\s*[0-9]"| + sed "s/^$2\s*1\s*\([-0-9.]*\)\s*[-0-9.]*\s*[-0-9.]*\s*/\1/"; } +loc_y() { cat $1|grep "^$2\s*[0-9]"| + sed "s/^$2\s*1\s*[-0-9.]*\s*\([-0-9.]*\)\s*[-0-9.]*\s*/\1/"; } + + +# Usage: +# pullout " ..." +# +# Return LAMMPS input file text after adding displacement*sin(theta) to +# y coord, and displacement*cos(theta) to the x coord, of indicated atom #. +pullout() { + if [[ $3 == 0 && $4 == 0 ]]; then exit 0; fi + count=0 + echo $2: $3, $4 > outputsomething + for atom in $2; do + ((count++)) + newloc_x=$(bc <<< "$(loc_x $1 $2) + $3") + newloc_y=$(bc <<< "$(loc_y $1 $2) + $4") + + # echo $1 $2 $3 $4 > /dev/stderr + cat $1|sed "s/^\($2\s*1\s*\)\([-0-9.]*\)\(\s*\)\([-0-9.]*\)\(\s*\)\([-0-9.]*\)\(\s*$\)/\1${newloc_x}\3${newloc_y}\5\6\7/" > cmd.pullout.tmp.$count + done + echo cmd.pullout.tmp.$count + rm -f cmd.pullout.tmp.* >> /dev/null 2> /dev/null +} + + +# Usage: get_pulled_atoms +# +# Return a list of atoms from LAMMPS group "pulled" from LAMMPS input file. +get_pulled_atoms() { +# grep 'group' $1|grep 'pulled'|sed 's/^.*id[\s]*\([0-9\s]*\)[\s]*$/\1/' + grep 'group' $1|grep 'pulled'|sed 's/[^0-9\s]?/' +} + + +# Usage: convert_to_pull_displacement +# +# Converts int to a decimal number in angstroms where int is 1/order angstroms. +convert_to_pull_displacement() { + echo $(bc <<< "scale=2; $1 / $2"| + sed 's/^\([0-9]\)*$/\1\.00/'| + sed 's/\.\([0-9]\)\s*$/\.\10/'| + sed 's/^\./0\./') +} + + + +# Print the three-dimensional extremes of the atom coordinates in a LAMMPS +# input file. + +# Usage: print_extremes +# Output: +print_extremes() { + input_file=$1 + found_atoms="false" + while read -r line; do + if [[ $found_atoms == "false" ]]; then + if [[ $line == "Atoms" ]]; then found_atoms="true"; fi + continue + fi + atom_num=$(echo $line|sed 's/^\s*\([0-9]*\).*/\1/') + x_cur=$(echo $line|sed 's/^\s*[0-9]\+\s\+[0-9]\+\s\+\([0-9.-]\+\).*$/\1/') + y_cur=$(echo $line|sed 's/^\s*[0-9]\+\s\+[0-9]\+\s\+[0-9.-]\+\s*\([0-9.-]\+\).*$/\1/') + z_cur=$(echo $line|sed 's/^\s*[0-9]\+\s\+[0-9]\+\s\+[0-9.-]\+\s*[0-9.-]\+\s*\([0-9.-]\+\)\s*$/\1/') + if [[ ! $atom_num -ge 1 ]]; then continue; fi + if [[ $atom_num == "1" ]]; then + x_max=$x_cur; x_min=$x_cur + y_max=$y_cur; y_min=$y_cur + z_max=$z_cur; z_min=$z_cur + fi + if [[ $(bc <<< "$x_cur > $x_max") == "1" ]]; then + x_max=$x_cur + fi + if [[ $(bc <<< "$x_cur < $x_min") == "1" ]]; then + x_min=$x_cur + fi + if [[ $(bc <<< "$y_cur > $y_max") == "1" ]]; then + y_max=$y_cur + fi + if [[ $(bc <<< "$y_cur < $y_min") == "1" ]]; then + y_min=$y_cur + fi + if [[ $(bc <<< "$z_cur > $z_max") == "1" ]]; then + z_max=$z_cur + fi + if [[ $(bc <<< "$z_cur < $z_min") == "1" ]]; then + z_min=$z_cur + fi + done < $input_file + echo "$x_min $x_max $y_min $y_max $z_min $z_max" +} + + + diff --git a/scripts/func/log_parsing.src b/scripts/func/log_parsing.src new file mode 100755 index 0000000..c2018fe --- /dev/null +++ b/scripts/func/log_parsing.src @@ -0,0 +1,187 @@ + +# Return displacement (#.#) from a string where the string matches +# ".#.#". This is useful for returning the displacement +# from a LAMMPS logfile that is in the form "log.#.#". +# +# Usage: parse_displacement + +parse_displacement() { + num_periods=`echo $1|grep -o "\."|wc -l` + loc_characteristic=$(( num_periods )) + loc_mantissa=$(( num_periods +1 )) + characteristic=`echo $1|cut -d. -f${loc_characteristic}` + mantissa=`echo $1|cut -d. -f${loc_mantissa}` + if [[ !"$characteristic =~ ^[0-9]*$" ]]; then + characteristic=$mantissa + mantissa=0 + fi + echo ${characteristic}.${mantissa} +} + + +# Reads a LAMMPS log and returns (final energy - initial energy)/(number of atoms), +# i.e. the change in energy per atom. + +# Usage: parse_delta_energy_per_atom + +parse_delta_energy_per_atom() { + found_table=false + num_atoms=1 + TotEng_col=3 + final_energy="UNMEASURED" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + num_fields=$(echo $line_read|wc -w) + field1=$(echo $line|cut -d' ' -f1) + if [[ $found_table == "false" ]]; then + if [ "$field1" == "Step" ]; then + found_table=true + for count in $(seq 1 $num_fields); do + if [[ $(echo $line|cut -d' ' -f$count) == "TotEng" ]]; then + TotEng_col=$count + break + fi + done + fi + continue + fi + if [[ $field1 == "Loop" ]]; then + num_atoms=$(echo $line|sed 's/.* with \([0-9]*\) atoms/\1/') + break + fi + if [[ $final_energy == "UNMEASURED" ]]; then + initial_energy=$(echo $line|cut -d' ' -f$TotEng_col) + fi + final_energy=$(echo $line|cut -d' ' -f$TotEng_col) + continue + done < $1 + relative_energy=$(bc <<< "scale=10; $final_energy - $initial_energy") + bc <<< "scale=10; $relative_energy / $num_atoms" +} + +# Reads a LAMMPS log and returns (final energy - initial energy), i.e. +# change in energy over the run. + +# Usage: parse_delta_energy + +parse_delta_energy() { + found_table=false + TotEng_col=3 + final_energy="UNMEASURED" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + num_fields=$(echo $line_read|wc -w) + field1=$(echo $line|cut -d' ' -f1) + if [[ $found_table == "false" ]]; then + if [ "$field1" == "Step" ]; then + found_table=true + for count in $(seq 1 $num_fields); do + if [[ $(echo $line|cut -d' ' -f$count) == "TotEng" ]]; then + TotEng_col=$count + break + fi + done + fi + continue + fi + if [[ $field1 == "Loop" ]]; then break; fi + if [[ $final_energy == "UNMEASURED" ]]; then + initial_energy=$(echo $line|cut -d' ' -f$TotEng_col) + fi + final_energy=$(echo $line|cut -d' ' -f$TotEng_col) + continue + done < $1 + bc <<< "scale=10; $final_energy - $initial_energy" +} + + +# Returns index of $2 in $1. + +strindex() { + x="${1%%$2*}" + [[ $x = $1 ]] && echo -1 || echo ${#x} +} + + + +# Returns final energy from LAAMPS log. +# +# Usage: parse_final_energy + +parse_final_energy() { + found_table=false + TotEng_col=3 + final_energy="UNMEASURED" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + num_fields=$(echo $line_read|wc -w) + field1=$(echo $line|cut -d' ' -f1) + if [[ $found_table == "false" ]]; then + if [[ "$field1" == "Step" ]]; then + found_table=true + for count in $(seq 1 $num_fields); do + if [[ $(echo $line|cut -d' ' -f$count) == "TotEng" ]]; then + TotEng_col=$count + break + fi + done + fi + continue + fi + if [[ $field1 == "Loop" ]]; then break; fi + final_energy=$(echo $line|cut -d' ' -f$TotEng_col) + continue + done < $1 + echo $final_energy +} + + +# Return final system stress (-pressure) from LAMMPS log. +# +# Usage: parse_final_system_stress + +parse_final_system_stress() { + found_table=false + Press_col=3 + final_stress="UNMEASURED" + while read -r line_read; do + line=$(echo $line_read|sed 's/^\s*//') + num_fields=$(echo $line_read|wc -w) + field1=$(echo $line|cut -d' ' -f1) + if [[ $found_table == "false" ]]; then + if [[ "$field1" == "Step" ]]; then + found_table=true + for count in $(seq 1 $num_fields); do + if [[ $(echo $line|cut -d' ' -f$count) == "Press" ]]; then + Press_col=$count + break + fi + done + fi + continue + fi + if [[ $field1 == "Loop" ]]; then break; fi + final_press=$(echo $line|cut -d' ' -f$Press_col) + continue + done < $1 + final_stress=$(bc <<< "$final_press * -1") + echo $final_stress +} + + +# Return number of atoms found in LAMMPS log. +# +# Usage: parse_num_atoms + +parse_num_atoms() { + num_atoms="UNKNOWN" + while [[ $num_atoms == "UNKNOWN" ]]; do + read -r line_read + line=$(echo $line_read|sed 's/^\s*//') + if [[ $(echo $line|cut -d' ' -f2) == "atoms" ]]; then + num_atoms=$(echo $line|cut -d' ' -f1) + fi + continue + done < $1 + echo $num_atoms +} diff --git a/scripts/func/utility.src b/scripts/func/utility.src new file mode 100755 index 0000000..0285024 --- /dev/null +++ b/scripts/func/utility.src @@ -0,0 +1,25 @@ + + +# Removes all temporary files, i.e. any files that match *tmp*, +# in . +# +# Usage: clean + +clean() { + if [ -z $1 ]; then dir="."; else dir="$1"; fi + echo -n "Cleaning temporary files in \"$dir\"... " + rm ${dir}/*tmp* 2> /dev/null + echo Done. +} + +# Removes all temporary files, i.e. any files that match *tmp*, +# in and all subdirectories of . +# +# Usage: clean_all + +clean_all() { + if [ -z $1 ]; then dir="."; else dir="$1"; fi + echo -n "Cleaning temporary files in \"$dir\" and its subdirectories... " + find $dir -name '*tmp*' -exec rm \{\} \; > /dev/null 2> /dev/null + echo Done. +} diff --git a/scripts/jmol/frames_to_jpgs.jmol b/scripts/jmol/frames_to_jpgs.jmol new file mode 100755 index 0000000..cd70ac5 --- /dev/null +++ b/scripts/jmol/frames_to_jpgs.jmol @@ -0,0 +1,8 @@ + frame 1 + num_frames = getProperty("modelInfo.modelCount") + for (var i = 1; i <= num_frames; i = i+1) + var filename = "movie"+("00000"+i)[-4][0]+".jpg" + write IMAGE 800 600 JPG @filename + frame next + end for +exitJmol \ No newline at end of file diff --git a/scripts/lammps/fix_deform.lmp b/scripts/lammps/fix_deform.lmp new file mode 100755 index 0000000..3494e09 --- /dev/null +++ b/scripts/lammps/fix_deform.lmp @@ -0,0 +1,56 @@ +# Uniaxial Load Experiment + +read_data _INPUT_FILE + +units metal +atom_style atomic +dimension 3 +boundary p p p + +pair_style _PAIR_STYLE_ARGS +pair_coeff * * _POTENTIAL_PATH + +# System stress value per LAMMPS +compute stress all pressure NULL + +# System stress computation per Roma +compute stress_roma all stress/atom +compute p_roma all reduce sum c_stress_roma[1] c_stress_roma[2] c_stress_roma[3] +variable p2_roma equal (c_p_roma[1]+c_p_roma[2]+c_p_roma[3])/(3*vol) + +# Stress per atom +compute press_vol all stress/atom NULL + +# System strain from volume (box volume?) +variable vol_inst equal vol +variable vol_init equal ${vol_inst} +variable strain_vol equal "${vol_inst}/${vol_init}-1" + +# System strain components -- how to determine length of material rather than length of box +variable len_inst_x equal lx +variable len_inst_y equal ly +variable len_inst_z equal lz +variable len_init_x equal ${len_inst_x} +variable len_init_y equal ${len_inst_y} +variable len_init_z equal ${len_inst_z} + +# Strain per atom +# Based on bond lengths? + +velocity all create 0. 584637 + +timestep 0.0002 +thermo 1 +thermo_style custom step press c_stress c_stress_roma c_strain_vol +# c_epsilon +thermo_modify format float %.10f + +dump DUMP all custom 20000 _DUMP_FILE id x y z c_press_vol[1] c_press_vol[2] c_press_vol[3] +dump_modify DUMP sort id + +min_style cg +minimize 1.0e-12 1.0e-6 10000 600000 + + + +fix strain_box all deform 1 x delta -0.1 0.1 remap x \ No newline at end of file diff --git a/scripts/lammps/minimize.lmp b/scripts/lammps/minimize.lmp new file mode 100755 index 0000000..1243b66 --- /dev/null +++ b/scripts/lammps/minimize.lmp @@ -0,0 +1,31 @@ +# Relax atoms and box + +units metal +atom_style atomic +dimension 3 +boundary p p m + +read_data _DATA_FILE + +pair_style sedrebo 0.0 0 0 +pair_coeff * * _POTENTIAL_FILE C + +velocity all create 0. 493838 + +compute bond_length all pair/local dist +compute crd all coord/atom 2.0 +compute atomic_energy all pe/atom +compute atomic_stress all stress/atom +variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2 +#compute total_stress all reduce sum c_atomic_stress + +timestep 0.0002 +thermo 1 +thermo_style custom step etotal press +thermo_modify format float %.10f + +#dump RDUMP all custom 1 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy c_atomic_stress v_atomic_pressure c_atomic_stress[4] +dump RDUMP all custom 1 _OUTPUT_DIR/*.dump id x y z c_atomic_energy + +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg \ No newline at end of file diff --git a/scripts/lammps/pristine_graphene.lmp b/scripts/lammps/pristine_graphene.lmp new file mode 100755 index 0000000..95bd428 --- /dev/null +++ b/scripts/lammps/pristine_graphene.lmp @@ -0,0 +1,33 @@ +# SED-REBO graphene test +dimension 3 +units metal +atom_style atomic +boundary p p p + +lattice custom 1.42 a1 3.0 0.0 0.0 a2 0.0 1.732051 0.0 a3 0.0 0.0 6.0 & + basis 0.0 0.0 0.5 basis 0.1666667 0.5 0.5 basis 0.5 0.5 0.5 basis 0.666667 0.0 0.5 + +region 1 block 0 2 0 3 0 1 +create_box 1 1 +create_atoms 1 box +mass 1 12.0 + +neighbor 0.5 bin +neigh_modify delay 1 + +pair_style sedrebo 0.0 0 0 +pair_coeff * * ch.sedrebo C + +compute atomicEpair all pe/atom pair + +timestep 0.001 +thermo 10 +thermo_style custom step temp ke epair pe etotal press pxx pyy time lx ly lz +thermo_modify format float %.10f +velocity all create 600. 21515 + +fix 1 all nve +fix 2 all langevin 300.0 300.0 0.1 5515151 + +run 10 + diff --git a/scripts/lammps/relax_sample_and_box.lmp b/scripts/lammps/relax_sample_and_box.lmp new file mode 100755 index 0000000..acaa85f --- /dev/null +++ b/scripts/lammps/relax_sample_and_box.lmp @@ -0,0 +1,35 @@ +# Relax atoms and box + +units metal +atom_style atomic +dimension 3 +boundary p p m + +read_data _DATA_FILE + +pair_style sedrebo 0.0 0 0 +pair_coeff * * _POTENTIAL_FILE C + +velocity all create 0. 493838 + +compute bond_length all pair/local dist +compute crd all coord/atom 2.0 +compute atomic_energy all pe/atom +compute atomic_stress all stress/atom +variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2 + +fix BL_hist all ave/histo 1 1 1 1.2 2.0 50 c_bond_length file _BOND_LENGTH_HISTOGRAM_FILE mode vector + +timestep 0.0002 +thermo 1 +thermo_style custom step lx ly lz etotal press +thermo_modify format float %.10f + +dump RDUMP all custom 1 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy v_atomic_pressure c_atomic_stress[4] + +dump scaled_coords all custom 20000 _OUTPUT_DIR/*.coorddump id type xs ys zs + +fix box_deform all box/relax x 0.0 y 0.0 couple none vmax 0.1 + +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg \ No newline at end of file diff --git a/scripts/lammps/relax_sample_and_box_shock.lmp b/scripts/lammps/relax_sample_and_box_shock.lmp new file mode 100755 index 0000000..9047add --- /dev/null +++ b/scripts/lammps/relax_sample_and_box_shock.lmp @@ -0,0 +1,33 @@ +# Relax atoms and box + +units metal +atom_style atomic +dimension 3 +boundary p p m + +read_data _DATA_FILE + +pair_style sedrebo-S 0.0 0 0 +pair_coeff * * _POTENTIAL_FILE C + +velocity all create 0. 493838 + +compute bond_length all pair/local dist +compute crd all coord/atom 2.0 +compute atomic_energy all pe/atom +compute atomic_stress all stress/atom +variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2 + +fix BL_hist all ave/histo 1 1 1 1.2 2.0 50 c_bond_length file _BOND_LENGTH_HISTOGRAM_FILE mode vector + +timestep 0.0002 +thermo 1 +thermo_style custom step lx ly lz etotal press +thermo_modify format float %.10f + +dump RDUMP all custom 20000 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy v_atomic_pressure c_atomic_stress[4] + +fix box_deform all box/relax x 0.0 y 0.0 couple none vmax 0.1 + +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg \ No newline at end of file diff --git a/scripts/lammps/strain.lmp b/scripts/lammps/strain.lmp new file mode 100755 index 0000000..047af80 --- /dev/null +++ b/scripts/lammps/strain.lmp @@ -0,0 +1,30 @@ +# Relax atoms and box + +units metal +atom_style atomic +dimension 3 +boundary p p m + +read_data _DATA_FILE + +pair_style sedrebo 0.0 0 0 +pair_coeff * * _POTENTIAL_FILE C + +velocity all create 0. 493838 + +compute bond_length all pair/local dist +compute atomic_energy all pe/atom +compute atomic_stress all stress/atom +variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2 + +timestep 0.0002 +thermo 1 +thermo_style custom step etotal press lx ly lz pxx pyy pzz pxy pxz pyz +thermo_modify format float %.10f + +dump RDUMP all custom 1 _OUTPUT_DIR/*.dump id x y z c_atomic_energy v_atomic_pressure c_atomic_stress[1] c_atomic_stress[2] c_atomic_stress[3] c_atomic_stress[4] c_atomic_stress[5] c_atomic_stress[6] + +dump coord_dump all custom 20000 _OUTPUT_DIR/*.coorddump id type xs ys zs + +minimize 1.0e-12 1.0e-6 10000 600000 +min_style cg \ No newline at end of file diff --git a/scripts/lammps/unaxial.lmp b/scripts/lammps/unaxial.lmp new file mode 100755 index 0000000..3494e09 --- /dev/null +++ b/scripts/lammps/unaxial.lmp @@ -0,0 +1,56 @@ +# Uniaxial Load Experiment + +read_data _INPUT_FILE + +units metal +atom_style atomic +dimension 3 +boundary p p p + +pair_style _PAIR_STYLE_ARGS +pair_coeff * * _POTENTIAL_PATH + +# System stress value per LAMMPS +compute stress all pressure NULL + +# System stress computation per Roma +compute stress_roma all stress/atom +compute p_roma all reduce sum c_stress_roma[1] c_stress_roma[2] c_stress_roma[3] +variable p2_roma equal (c_p_roma[1]+c_p_roma[2]+c_p_roma[3])/(3*vol) + +# Stress per atom +compute press_vol all stress/atom NULL + +# System strain from volume (box volume?) +variable vol_inst equal vol +variable vol_init equal ${vol_inst} +variable strain_vol equal "${vol_inst}/${vol_init}-1" + +# System strain components -- how to determine length of material rather than length of box +variable len_inst_x equal lx +variable len_inst_y equal ly +variable len_inst_z equal lz +variable len_init_x equal ${len_inst_x} +variable len_init_y equal ${len_inst_y} +variable len_init_z equal ${len_inst_z} + +# Strain per atom +# Based on bond lengths? + +velocity all create 0. 584637 + +timestep 0.0002 +thermo 1 +thermo_style custom step press c_stress c_stress_roma c_strain_vol +# c_epsilon +thermo_modify format float %.10f + +dump DUMP all custom 20000 _DUMP_FILE id x y z c_press_vol[1] c_press_vol[2] c_press_vol[3] +dump_modify DUMP sort id + +min_style cg +minimize 1.0e-12 1.0e-6 10000 600000 + + + +fix strain_box all deform 1 x delta -0.1 0.1 remap x \ No newline at end of file diff --git a/scripts/lammps/unaxial.lmp.old b/scripts/lammps/unaxial.lmp.old new file mode 100755 index 0000000..56d77cb --- /dev/null +++ b/scripts/lammps/unaxial.lmp.old @@ -0,0 +1,52 @@ +# Uniaxial Load Experiment + +read_data _INPUT_FILE + +units metal +atom_style atomic +dimension 3 +boundary p p p + +pair_style _PAIR_STYLE_ARGS +pair_coeff * * _POTENTIAL_PATH + +# System stress value per LAMMPS +compute stress all pressure NULL + +# System stress computation per Roma +compute stress_roma all stress/atom +compute p_roma all reduce sum c_stress_roma[1] c_stress_roma[2] c_stress_roma[3] +variable p2_roma equal (c_p_roma[1]+c_p_roma[2]+c_p_roma[3])/(3*vol) + +# Stress per atom +compute press_vol all stress/atom NULL + +# System strain from volume (box volume?) +variable vol_inst equal vol +variable vol_init equal ${vol_inst} +variable strain_vol equal "${vol_inst}/${vol_init}-1" + +# System strain components -- how to determine length of material rather than length of box +variable len_inst_x equal lx +variable len_inst_y equal ly +variable len_inst_z equal lz +variable len_init_x equal ${len_inst_x} +variable len_init_y equal ${len_inst_y} +variable len_init_z equal ${len_inst_z} + +# Strain per atom +# Based on bond lengths? + +velocity all create 0. 584637 + +timestep 0.0002 +thermo 1 +thermo_style custom step press c_stress c_stress_roma c_strain_vol +# c_epsilon +thermo_modify format float %.10f + +dump DUMP all custom 20000 _DUMP_FILE id x y z c_press_vol[1] c_press_vol[2] c_press_vol[3] +dump_modify DUMP sort id + +min_style cg +minimize 1.0e-12 1.0e-6 10000 600000 \ No newline at end of file diff --git a/scripts/manip/shrink_box.sh b/scripts/manip/shrink_box.sh new file mode 100755 index 0000000..4cced58 --- /dev/null +++ b/scripts/manip/shrink_box.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +# Usage: ./shrink_wrap_box.sh + +# Program to output new LAMMPS file with cuboid box +# shrink-wrapped to atomic coordinates. Outputs new +# LAMMPS input file to stdout. + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +input_file=$1 + +source $script_dir/func/lammps_functions.src + +# Gather info. +bounds=$(print_extremes $input_file) +xmin=$(echo $bounds|cut -d' ' -f1) +xmax=$(echo $bounds|cut -d' ' -f2) +ymin=$(echo $bounds|cut -d' ' -f3) +ymax=$(echo $bounds|cut -d' ' -f4) +zmin=$(echo $bounds|cut -d' ' -f5) +zmax=$(echo $bounds|cut -d' ' -f6) + +# Set box bounds. +xlo=$(bc <<< "$xmin - .5") +xhi=$(bc <<< "$xmax + .5") +ylo=$(bc <<< "$ymin - .5") +yhi=$(bc <<< "$ymax + .5") +zlo=$(bc <<< "$zmin - 1.675") +zhi=$(bc <<< "$zmax + 1.675") + +# Print new LAMMPS input to stdout. +while read -r line; do + dimension=$(echo $line|sed 's/^\s*[0-9.-]\+\s\+[0-9.-]\+\s\+\([xyz]\)lo.*$/\1/') + if [[ $dimension == "x" ]]; then + echo "$xlo $xhi xlo xhi" + continue; + fi + if [[ $dimension == "y" ]]; then + echo "$ylo $yhi ylo yhi" + continue; + fi + if [[ $dimension == "z" ]]; then + echo "$zlo $zhi zlo zhi" + continue; + fi + echo $line +done < $input_file + diff --git a/scripts/manip/stretch_box.sh b/scripts/manip/stretch_box.sh new file mode 100755 index 0000000..fe065a9 --- /dev/null +++ b/scripts/manip/stretch_box.sh @@ -0,0 +1,69 @@ +#!/bin/bash + +# Usage: ./stretch_box.sh [] + +# Program to biaxially strain a simulation box and the atoms contained within. + + +# Setup. +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') + +source $script_dir/func/input_parsing.src +source $script_dir/func/utility.src + + +input_file=$1 + +current_strain=".0000" +if [[ -z $2 ]]; then + ; +fi + + + + +# Gather information. +simulation_box_lengths $input_file > tmp.boxlengths +read Lx Ly Lz < tmp.boxlengths +rm tmp.boxlengths + +found_atoms="false" +while read line; do + if [[ $found_atoms == "false" && $(echo $line|cut -d' ' -f1) == Atoms ]]; + then read toss; found_atoms="true"; continue; fi + if [[ found_atoms == "true"]]; then + echo $line > $input_buf + read atom_id atom_type pos_x pos_y pos_z < $input_buf + pos_x[$atom_id]=$pos_x + pos_y[$atom_id]=$pos_y + pos_z[$atom_id]=$pos_z + fi +done < $input_file + +# Organize arguments. +strain=$2 +NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)") +NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)") +NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)") +#x +#y +#z + + +# Print new LAMMPS input to stdout. +while read -r line; do + dimension=$(echo $line|sed 's/^\s*[0-9.-]\+\s\+[0-9.-]\+\s\+\([xyz]\)lo.*$/\1/') + if [[ $dimension == "x" ]]; then + echo "$xlo $xhi xlo xhi" + continue; + fi + if [[ $dimension == "y" ]]; then + echo "$ylo $yhi ylo yhi" + continue; + fi + if [[ $dimension == "z" ]]; then + echo "$zlo $zhi zlo zhi" + continue; + fi + echo $line +done < $input_file diff --git a/scripts/populate_units_from_bicrystal_samples.sh b/scripts/populate_units_from_bicrystal_samples.sh new file mode 100755 index 0000000..b545ca0 --- /dev/null +++ b/scripts/populate_units_from_bicrystal_samples.sh @@ -0,0 +1,88 @@ +# This program will create graphene bicrystal unit cells that can constitute +# an infinite lattice when periodic boundary conditions are applied (in 2d). + +# Usage: ./populate_bicrystals.sh [source dir] + + +# The program will create a unit cell from any POSCAR files found under +# [source dir] (or pwd if [source dir] is not specified]. It will create a +# new directory structure under , maintaining naming and directory +# conventions. The program uses LAMMPS sample minimization and simulation box +# relaxation to create the lowest possible energy state from the given lattice. + +# The program is meant to be used to minimize samples created by Kien in the MSL. The program should minimize all samples and output +# unit cells that can then be used in future LAMMPS PBC simulations. + + + +# The program is organized into three stages: preparation, minimization, and +# analysis + +# In stage 1, the program will find all files ending in .POSCAR in any +# subdirectories of user's current pwd, convert them to jmol cartesian +# snapshots, then populate a new directory tree under with +# these snapshots. The program will then convert each jmol snapshot to a +# LAMMPS input file and shrink the initial box around the sample. The +# program will also populate an info file for each sample, and store at +# this time the grain boundary mismatch angle in that file. The current info +# file format as of 2014 July 19 is: + +# All angles in degrees +# All energies in eV (presuming metal units in LAMMPS) + +# / +# ============== +# +# atoms +# - +# +# +# Coordinations +# ------------- +# 4: # atoms +# 3: # atoms +# 2: # atoms +# 1: # atoms + + +# In stage 2, the program will run relax_sample_and_box.sh on each sample +# from stage 1, thus creating a unit cell for PBC from each sample. + +# In stage 3, the program will then check bond lengths for each sample and +# report any outliers in that sample's info file. Next, a JMOL snapshot will +# be generated. Finally, the system's change in energy over the minimzation +# will be calculated and stored in the info file. A report is then produced +# in containing a print of all info files. + + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir="$script_dir/../bin" +root_dir=$1 +if [[ -z $2 ]]; then source_dir=$(pwd); else source_dir=$2; fi + +source $script_dir/func/utility.src + + +# (Stage 1) -- Preparation + +$script_dir/bicrystal/stage1.sh $root_dir $source_dir +echo -e "\nStage 1 complete. \n" + + +# (Stage 2) -- Minimization + +$script_dir/bicrystal/stage2.sh $root_dir +echo -e "Stage 2 complete.\n" + + +# (Stage 3) -- Analysis + +echo "Please run stage 3 manually: scripts/bicrystal/stage3.sh $root_dir" + +# $script_dir/bicrystal/stage3.sh $root_dir +# echo -e "Stage 3 complete.\n" + + +echo Program complete. + + diff --git a/scripts/run/apply_strain.sh b/scripts/run/apply_strain.sh new file mode 100755 index 0000000..b6d1efd --- /dev/null +++ b/scripts/run/apply_strain.sh @@ -0,0 +1,107 @@ +#!/bin/bash + +# Usage: ./apply_strain.sh + +# Expects "initial.input" to be an equilibrium state at 0 strain. + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir="$script_dir/../bin" +potential_dir="$script_dir/../potentials/" + +source $script_dir/func/input_parsing.src + +#lammps_executable="srun $bin_dir/lmp_msl-mkl" +lammps_executable="$bin_dir/lmp_serial" + +sample_dir=$1 + +# Check initial input. +initial_input="$sample_dir/initial.input" + +if [[ ! -r $initial_input ]]; then + echo -n "Data file not found or " >> /dev/stderr + echo "cannot be read for ${initial_input}." >> /dev/stderr + exit 1 +fi + +# Setup strain sequence. +strain_sequence=$(seq 5 5 500| + sed 's/^\([0-9]\)$/00\1/'| + sed 's/^\([0-9]\)\([0-9]\)$/0\1\2/') +strain[0]="000" +index=1; +for strain in $strain_sequence; do + strain[$((index++))]=$strain +done +num_strains=$((index -1)) + +# Move to sample directory for strain sequence. +origin_dir=$(pwd) +cd $sample_dir + +# Setup work space. +mkdir -p strain_runs +#mkdir -p strain_inputs + +# Use initial.input as 1.0000.input +#cp initial.input strain_inputs/1.000.input + +# Load parameters for biaxial strain program. +# echo "$equilibrium_Lx $equilibrium_Ly $equilibrium_Lz 0.005 0.005 0.0" > strain_runs/strain_params + +# Run strain sequence. +cd strain_runs +prev_strain_id="000" + +# First minimize initial state. +mkdir -p min.000 +cd min.000 +cp ../../initial.input equilibrium.input + +cat $script_dir/lammps/strain.lmp| + sed "s@_DATA_FILE@equilibrium.input@"| + sed "s@_OUTPUT_DIR@.@"| + sed "s@_BOND_LENGTH_HISTOGRAM_FILE@bond_length_histogram@"| + sed "s@_POTENTIAL_FILE@${potential_dir}/ch.sedrebo@" > strain.lmp +$lammps_executable < strain.lmp > log.lmp + +cd .. +echo 'Initial structure "ready." Stretching...' + +# Conduct the stretch sequence. +for index in $(seq 1 $num_strains); do + strain_id=${strain[$index]} + + # Prepare next minimization. + mkdir -p min.$strain_id + cd min.$strain_id + + # Create stretched input. + grep "STRAIN=$strain_id" ../../strain_lengths.tmp > box_lengths + read strain new_Lx new_Ly other < box_lengths + echo "$prev_strain_id" + pwd + + final_prev_cooorddump_file=$(find ../min.$prev_strain_id -name '*.coorddump'|sort -r|sed -n 1p) + echo $final_prev_cooorddump_file + $bin_dir/lammps_dump_input $final_prev_cooorddump_file stretched.input.tmp $new_Lx $new_Ly + #sed -e "s@# LAMMPS data file@LAMMPS data file edited\n@" stretched.input.tmp|sed -e "s@\s*atoms@ atoms\n@"|sed 's/ / /' > stretched.input + sed -e "s@[0-9.-]\+\s\+[0-9.-]\+\s\+zlo zhi@0.0 3.350 zlo zhi@" stretched.input.tmp > stretched.input + rm stretched.input.tmp + + # Run minimization. + cat $script_dir/lammps/strain.lmp| + sed "s@_DATA_FILE@stretched.input@"| + sed "s@_OUTPUT_DIR@.@"| + sed "s@_BOND_LENGTH_HISTOGRAM_FILE@bond_length_histogram@"| + sed "s@_POTENTIAL_FILE@${potential_dir}/ch.sedrebo@" > strain.lmp + $lammps_executable < strain.lmp > log.lmp + + # Prepare for next strain. + cd .. + echo -n "$strain_id " + prev_strain_id=$strain_id +done + +echo -ne "\n" +cd $origin_dir diff --git a/scripts/run/pullout.sh b/scripts/run/pullout.sh new file mode 100755 index 0000000..ac0befd --- /dev/null +++ b/scripts/run/pullout.sh @@ -0,0 +1,87 @@ +#!/bin/bash + + +script_dir=`echo $0|sed 's/\(.*\)\/[^/]*/\1/'` + +# Used to determine angle for displacement calculations. +reference_atom=37 + + +# Usage: loc_x +function loc_x { cat $1|grep "^$2\s*[0-9]"|sed "s/^$2\s*1\s*\([-0-9.]*\)\s*[-0-9.]*\s*[-0-9.]*\s*/\1/"; } +function loc_y { cat $1|grep "^$2\s*[0-9]"|sed "s/^$2\s*1\s*[-0-9.]*\s*\([-0-9.]*\)\s*[-0-9.]*\s*/\1/"; } + +# Usage: pullout +# +# Return LAMMPS input file text after adding displacement*sin(theta) to +# y coord, and displacement*cos(theta) to the x coord, of indicated atom #. +function pullout { + newloc_x=$(bc <<< "$(loc_x $1 $2) + $3") + newloc_y=$(bc <<< "$(loc_y $1 $2) + $4") + # echo $1 $2 $3 $4 > /dev/stderr + cat $1|sed "s/^\($2\s*1\s*\)\([-0-9.]*\)\(\s*\)\([-0-9.]*\)\(\s*\)\([-0-9.]*\)\(\s*$\)/\1${newloc_x}\3${newloc_y}\5\6\7/" +} + + +function clean.func { + if [ -z $1 ]; then + dir="." + else + dir="$1" + fi + + echo -n "Cleaning temporary files in \"$dir\"... " + + rm ${dir}/*tmp* 2> /dev/null + + echo Done. + exit 0 +} + + +if [[ -z $* ]]; then + echo No list given. Exiting. + exit 1 +fi + +list=" $* " +for runtype in $list; do + mkdir $runtype + rm $runtype/* + pulled_atom=$(grep 'group' $runtype.in|grep 'pulled'|sed 's/^.*id *\([0-9]*\).*$/\1/') + + echo "Creating coordinate tables and input scripts." + + for increment in $(seq 0 5 900); do + displacement=$(bc <<< "scale=2; $increment / 100"|sed 's/^\([0-9]\)*$/\1\.00/'|sed 's/\.\([0-9]\)\s*$/\.\10/'|sed 's/^\./0\./') + delta_x=$( bc <<< "scale=6; $(loc_x $runtype.input ${pulled_atom}) - $(loc_x $runtype.input ${reference_atom})" ) + delta_y=$( bc <<< "scale=6; $(loc_y $runtype.input ${pulled_atom}) - $(loc_y $runtype.input ${reference_atom})" ) + slope=$( bc <<< "scale=5; ${delta_y} / ${delta_x}" ) + theta=$( bc -l <<< "a(${slope})" ) + disp_x=$(bc -l <<< "$displacement * c($theta)") + disp_y=$(bc -l <<< "$displacement * s($theta)") + # echo $displacement $theta $delta_y $delta_x + # echo "$(loc_x $runtype.input ${pulled_atom}) $(loc_y $runtype.input ${pulled_atom}) " + input_filename="$runtype.$displacement.input.tmp" + in_filename="$runtype.$displacement.in.tmp" + pullout $runtype.input $pulled_atom $disp_x $disp_y > $input_filename + cat $runtype.in|sed "s/^\(read_data\s*\)\([-_a-zA-Z0-9]*\)\.input\s*/\1${input_filename}/"|sed "s/DISPLACEMENT/$displacement/g" > $runtype.$displacement.in.tmp + + echo -n "$displacement " + done + echo + + echo "Processing LAMMPS inputs." + + for LAMMPS_input in $(find . -regextype sed -regex ".*/$runtype\.[0-9.]*\.in\.tmp"|sort -n); do + displacement=$(echo $LAMMPS_input|sed "s/.*\/$runtype\.\([0-9.]\+\)*\.in\.tmp/\1/") + ../../bin/lmp_serial.icc < $LAMMPS_input > $runtype/log.$displacement + echo -n "$displacement " + done +done + +echo +echo Done. + +clean.func + diff --git a/scripts/run/relax_sample_and_box.sh b/scripts/run/relax_sample_and_box.sh new file mode 100755 index 0000000..6dca35b --- /dev/null +++ b/scripts/run/relax_sample_and_box.sh @@ -0,0 +1,46 @@ +#!/bin/bash + +# Usage: ./relax_sample_and_box.sh + +# This program will minimize the energy state of a graphene sample while +# simultaneously relaxing the simulation box around the sample such that +# the cuboid is a near approximation of the mechanical structure of the +# sample. The simulation relaxes the box only in the x and y dimensions. + +# The program will populate a LAMMPS script in 's directory +# based on scripts/lammps/relax_sample_and_box.lmp, then run it, creating +# output in the same directory. log.lmp is created, along with #.dump for +# the initial and final states. + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +bin_dir="$script_dir/../bin" +potential_dir="$script_dir/../potentials/" + +if [[ -z $1 ]]; then + echo No data file given. Exiting. + exit 1 +fi + +data_file=$1 +sample_name=$(echo $data_file|sed 's@.*/\(a-zA-Z0-9_-\).input@\1@') +sample_dir=$(dirname $data_file) + +if [[ ! -r $data_file ]]; then + echo "Data file not found or cannot be read for ${data_file}." >> /dev/stderr + exit 1 +fi + +cat $script_dir/lammps/relax_sample_and_box.lmp| + sed "s@_DATA_FILE@${data_file}@"| + sed "s@_OUTPUT_DIR@${sample_dir}@"| + sed "s@_BOND_LENGTH_HISTOGRAM_FILE@${sample_dir}/bond_length_histogram@"| + sed "s@_POTENTIAL_FILE@${potential_dir}/ch.sedrebo@" > $sample_dir/relax_sample_and_box.lmp + +# To run on single machine +$bin_dir/lmp_serial < $sample_dir/relax_sample_and_box.lmp > $sample_dir/log.lmp + +# To run on circe +# $script_dir/circe/lammps_exec.sh $sample_dir/relax_sample_and_box.lmp $sample_dir/log.lmp + +# To run on msl cluster +# sbatch $script_dir/cluster/LAMMPS_1core.sub $sample_dir/relax_sample_and_box.lmp $sample_dir/log.lmp >> /dev/null diff --git a/scripts/run/tensile_stress.sh b/scripts/run/tensile_stress.sh new file mode 100755 index 0000000..a3d83cc --- /dev/null +++ b/scripts/run/tensile_stress.sh @@ -0,0 +1,54 @@ +#!/bin/bash + +script_dir=`echo $0|sed 's/\(.*\)\/[^/]*/\1/'` + +source $script_dir/load_lammps_functions.sh + +if [[ -z $* ]]; then + echo No list given. Exiting. + exit 1 +fi + +list=" $* " +for runtype in $list; do + + if [[ ! -r $runtype.in || ! -r samples/$runtype.input ]]; then + echo "Input files not found or cannot be read for ${runtype}. Skipping." + continue + fi + + mkdir $runtype + rm $runtype/* + + echo "Preparing run for ${runtype}." + echo "Creating coordinate tables and input scripts." + pulled_atoms=$(get_pulled_atoms $runtype.in) + echo $pulled_atoms + for increment in $(seq 0 5 900); do + displacement=$(convert_to_pull_displacement $increment 100) + echo Hello + input_filename="$runtype/$displacement.input.tmp" + in_filename="$runtype/$displacement.in.tmp" + pullout samples/$runtype.input "$pulled_atoms" $displacement 0 > $input_filename + cat $runtype.in| + sed "s/^\(read_data\s*\)\([-_a-zA-Z0-9]*\)\.input\s*/\1${input_filename}/"| + sed "s/DISPLACEMENT/$displacement/g" > $in_filename + echo -n "$displacement " + done + echo + echo "Processing LAMMPS inputs. (Not Really)" + +# for LAMMPS_input in $(find . -regextype sed -regex ".*/$runtype\.[0-9.]*\.in\.tmp"| +# sort -n); do +# displacement=$(echo $LAMMPS_input| +# sed "s/.*\/$runtype\.\([0-9.]\+\)*\.in\.tmp/\1/") +# ../../bin/lmp_serial.icc < $LAMMPS_input > $runtype/output.$displacement +# echo -n "$displacement " +# done +done + +echo +echo Done. + +# clean_tmp . $list + diff --git a/scripts/strain/create_animation_from_all_dumps.sh b/scripts/strain/create_animation_from_all_dumps.sh new file mode 100755 index 0000000..736fae9 --- /dev/null +++ b/scripts/strain/create_animation_from_all_dumps.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +mkdir -p resolute_animation + +dumps=$(find . -name '*.dump'|sed 's/.dump$//'|sort -n|sed 's/$/.dump/'|less) + +step=1 +for dump in $dumps; do + cp $dump resolute_animation/$((step++)).dump +done + + diff --git a/scripts/strain/create_animation_from_final_dumps.sh b/scripts/strain/create_animation_from_final_dumps.sh new file mode 100755 index 0000000..031aa53 --- /dev/null +++ b/scripts/strain/create_animation_from_final_dumps.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +mkdir -p animation + +dirs=$(find . -name "min.*"|sort) + +step=1 +for dir in $dirs; do + final_dump_file=$(find $dir -name '*.dump'|sort -n -r|sed -n 1p) + cp $final_dump_file animation/$((step++)).dump +done + diff --git a/scripts/strain/generate_animations.sh b/scripts/strain/generate_animations.sh new file mode 100755 index 0000000..9d7ffb7 --- /dev/null +++ b/scripts/strain/generate_animations.sh @@ -0,0 +1,31 @@ +#!/bin/bash + +# Usage: ./generate_animations.sh + + +#SBATCH -J LAMMPS_1core +#SBATCH -o anim.o%j +#SBATCH -e anim.e%j +#SBATCH --share +#SBATCH -n 1 +#SBATCH -t 12:00:00 +#SBATCH --partition=amd_rack + + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +strain_run_dirs=$(find $1 -name 'strain_runs' -type d) +origin_dir=$(pwd) + +echo Generating Animations... + +count="0" +for strain_run_dir in $strain_run_dirs; do + cd $origin_dir + cd $strain_run_dir + cd .. + pwd + $script_dir/strain/create_animation_from_all_dumps.sh + $script_dir/strain/create_animation_from_final_dumps.sh + echo -n "$((count++)) " +done +echo -ne "\n" \ No newline at end of file diff --git a/scripts/strain/generate_stress_strain_curves.sh b/scripts/strain/generate_stress_strain_curves.sh new file mode 100755 index 0000000..cf8ed17 --- /dev/null +++ b/scripts/strain/generate_stress_strain_curves.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +# Usage: ./generate_stress_strain_curves.sh + + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@') +strain_run_dirs=$(find $1 -name 'strain_runs' -type d) + +echo Generation stress-strain graphs... + +count="0" +for strain_run_dir in $strain_run_dirs; do + $script_dir/analysis/graph_stress_afo_strain.sh $strain_run_dir/.. $strain_run_dir/../stress_afo_strain.xm > /dev/null + echo -n "$((count++)) " +done +echo -ne "\n" diff --git a/scripts/util/fix_perms.sh b/scripts/util/fix_perms.sh new file mode 100755 index 0000000..0e4c174 --- /dev/null +++ b/scripts/util/fix_perms.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +find . -type 'f' -exec chmod 600 \{\} \; +find . -type 'f' -name '*.sh' -exec chmod 700 \{\} \; +find . -type 'f' -name '*.sub' -exec chmod 700 \{\} \; +find . -type 'f' -path '*/bin/*' -exec chmod 700 \{\} \; +find . -type 'd' -exec chmod 700 \{\} \; diff --git a/scripts/util/update_circe.sh b/scripts/util/update_circe.sh new file mode 100755 index 0000000..83c8eeb --- /dev/null +++ b/scripts/util/update_circe.sh @@ -0,0 +1,6 @@ +#!/bin/bash + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +msl_dir=$script_dir/.. + +rsync -avv --exclude 'inc' --exclude 'papers' --exclude 'proc' $msl_dir/ oulrich@circe.rc.usf.edu:/work/o/oulrich/msl \ No newline at end of file diff --git a/scripts/util/update_cluster.sh b/scripts/util/update_cluster.sh new file mode 100755 index 0000000..4a8188d --- /dev/null +++ b/scripts/util/update_cluster.sh @@ -0,0 +1,10 @@ +#!/bin/bash + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +msl_dir=$script_dir/.. + +date > $msl_dir/upload_date + +rsync -avv --exclude 'reports' --exclude 'mnt' --exclude 'inc' --exclude 'devel' --exclude 'papers' --exclude 'proc' $msl_dir/ oulrich@192.168.1.2:/home/oulrich/msl + + diff --git a/scripts/util/update_landau.sh b/scripts/util/update_landau.sh new file mode 100755 index 0000000..be83198 --- /dev/null +++ b/scripts/util/update_landau.sh @@ -0,0 +1,6 @@ +#!/bin/bash + +script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@') +msl_dir=$script_dir/.. + +rsync -e 'ssh -p 5024' -avv --exclude 'reports' --exclude 'templates' --exclude 'office' --exclude 'devel' --exclude 'inc' --exclude 'papers' --exclude 'proc' $msl_dir/ oulrich@landau.cas.usf.edu:/home/oulrich/msl diff --git a/scripts/xmgrace/energy_xdisplacement.par b/scripts/xmgrace/energy_xdisplacement.par new file mode 100755 index 0000000..eb5a08a --- /dev/null +++ b/scripts/xmgrace/energy_xdisplacement.par @@ -0,0 +1,304 @@ +# Grace project file +# +version 50123 +page size 792, 612 +page scroll 5% +page inout 5% +link page off +map font 13 to "ZapfDingbats", "ZapfDingbats" +map font 4 to "Helvetica", "Helvetica" +map font 6 to "Helvetica-Bold", "Helvetica-Bold" +map font 5 to "Helvetica-Oblique", "Helvetica-Oblique" +map font 7 to "Helvetica-BoldOblique", "Helvetica-BoldOblique" +map font 17 to "Nimbus-Sans-L-Regular-Condensed", "Nimbus-Sans-L-Regular-Condensed" +map font 18 to "Nimbus-Sans-L-Bold-Condensed", "Nimbus-Sans-L-Bold-Condensed" +map font 19 to "Nimbus-Sans-L-Regular-Condensed-Italic", "Nimbus-Sans-L-Regular-Condensed-Italic" +map font 20 to "Nimbus-Sans-L-Bold-Condensed-Italic", "Nimbus-Sans-L-Bold-Condensed-Italic" +map font 0 to "Times-Roman", "Times-Roman" +map font 2 to "Times-Bold", "Times-Bold" +map font 1 to "Times-Italic", "Times-Italic" +map font 3 to "Times-BoldItalic", "Times-BoldItalic" +map font 8 to "Courier", 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0), "orange" +map color 12 to (114, 33, 188), "indigo" +map color 13 to (103, 7, 72), "maroon" +map color 14 to (64, 224, 208), "turquoise" +map color 15 to (0, 139, 0), "green4" +reference date 0 +date wrap off +date wrap year 1950 +default linewidth 1.0 +default linestyle 1 +default color 1 +default pattern 1 +default font 0 +default char size 1.000000 +default symbol size 1.000000 +default sformat "%.8g" +background color 0 +page background fill on +timestamp off +timestamp 0.03, 0.03 +timestamp color 1 +timestamp rot 0 +timestamp font 0 +timestamp char size 1.000000 +timestamp def "Tue Jul 22 13:56:14 2014" +r0 off +link r0 to g0 +r0 type above +r0 linestyle 1 +r0 linewidth 1.0 +r0 color 1 +r0 line 0, 0, 0, +r1 off +link r1 to g0 +r1 type above +r1 linestyle 1 +r1 linewidth 1.0 +r1 color 1 +r1 line 0, 0, 0, 0 +r2 off +link r2 to g0 +r2 type above +r2 linestyle 1 +r2 linewidth 1.0 +r2 color 1 +r2 line 0, 0, 0, 0 +r3 off +link r3 to g0 +r3 type above +r3 linestyle 1 +r3 linewidth 1.0 +r3 color 1 +r3 line 0, 0, 0, 0 +r4 off +link r4 to g0 +r4 type above +r4 linestyle 1 +r4 linewidth 1.0 +r4 color 1 +r4 line 0, 0, 0, 0 +g0 on +g0 hidden false +g0 type XY +g0 stacked false +g0 bar hgap 0.000000 +g0 fixedpoint off +g0 fixedpoint type 0 +g0 fixedpoint xy 0.000000, 0.000000 +g0 fixedpoint format general general +g0 fixedpoint prec 6, 6 +with g0 + world -15, -8.1, 15, -7 + stack world 0, 0, 0, 0 + znorm 1 + view 0.150000, 0.150000, 1.150000, 0.850000 + title "" + title font 0 + title size 1.500000 + title color 1 + subtitle "" + subtitle font 0 + subtitle size 1.000000 + subtitle color 1 + xaxes scale Normal + yaxes scale Normal + xaxes invert off + yaxes invert off + xaxis on + xaxis type zero false + xaxis offset 0.000000 , 0.000000 + xaxis bar on + xaxis bar color 1 + xaxis bar linestyle 1 + xaxis bar linewidth 1.0 + xaxis label "Displacement in x (Å)" + xaxis label layout para + xaxis label place auto + xaxis label char size 1.000000 + xaxis label font 0 + xaxis label color 1 + xaxis label place normal + xaxis tick on + xaxis tick major 5 + xaxis tick minor ticks 4 + xaxis tick default 6 + xaxis tick place rounded true + xaxis tick in + xaxis tick major size 1.000000 + xaxis tick major color 1 + xaxis tick major linewidth 1.0 + xaxis tick major linestyle 1 + xaxis tick major grid off + xaxis tick minor color 1 + xaxis tick minor linewidth 1.0 + xaxis tick minor linestyle 1 + xaxis tick minor grid off + xaxis tick minor size 0.500000 + xaxis ticklabel on + xaxis ticklabel format general + xaxis ticklabel prec 5 + xaxis ticklabel formula "" + xaxis ticklabel append "" + xaxis ticklabel prepend "" + xaxis ticklabel angle 0 + xaxis ticklabel skip 0 + xaxis ticklabel stagger 0 + xaxis ticklabel place normal + xaxis ticklabel offset auto + xaxis ticklabel offset 0.000000 , 0.010000 + xaxis ticklabel start type auto + xaxis ticklabel start 0.000000 + xaxis ticklabel stop type auto + xaxis ticklabel stop 0.000000 + xaxis ticklabel char size 1.000000 + xaxis 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append "" + yaxis ticklabel prepend "" + yaxis ticklabel angle 0 + yaxis ticklabel skip 0 + yaxis ticklabel stagger 0 + yaxis ticklabel place normal + yaxis ticklabel offset auto + yaxis ticklabel offset 0.000000 , 0.010000 + yaxis ticklabel start type auto + yaxis ticklabel start 0.000000 + yaxis ticklabel stop type auto + yaxis ticklabel stop 0.000000 + yaxis ticklabel char size 1.000000 + yaxis ticklabel font 0 + yaxis ticklabel color 1 + yaxis tick place both + yaxis tick spec type none + altxaxis off + altyaxis off + legend on + legend loctype view + legend 0.85, 0.8 + legend box color 1 + legend box pattern 1 + legend box linewidth 1.0 + legend box linestyle 1 + legend box fill color 0 + legend box fill pattern 1 + legend font 0 + legend char size 1.000000 + legend color 1 + legend length 4 + legend vgap 1 + legend hgap 1 + legend invert false + frame type 0 + frame linestyle 1 + frame linewidth 1.0 + frame color 1 + frame pattern 1 + frame background color 0 + frame background pattern 0 + s0 hidden false + s0 type xy + s0 symbol 2 + s0 symbol size 0.160000 + s0 symbol color 1 + s0 symbol pattern 1 + s0 symbol fill color 1 + s0 symbol fill pattern 0 + s0 symbol linewidth 1.0 + s0 symbol linestyle 1 + s0 symbol char 65 + s0 symbol char font 0 + s0 symbol skip 0 + s0 line type 0 + s0 line linestyle 1 + s0 line linewidth 1.0 + s0 line color 1 + s0 line pattern 1 + s0 baseline type 0 + s0 baseline off + s0 dropline off + s0 fill type 0 + s0 fill rule 0 + s0 fill color 1 + s0 fill pattern 1 + s0 avalue off + s0 avalue type 2 + s0 avalue char size 1.000000 + s0 avalue font 0 + s0 avalue color 1 + s0 avalue rot 0 + s0 avalue format general + s0 avalue prec 3 + s0 avalue prepend "" + s0 avalue append "" + s0 avalue offset 0.000000 , 0.000000 + s0 errorbar on + s0 errorbar place both + s0 errorbar color 1 + s0 errorbar pattern 1 + s0 errorbar size 1.000000 + s0 errorbar linewidth 1.0 + s0 errorbar linestyle 1 + s0 errorbar riser linewidth 1.0 + s0 errorbar riser linestyle 1 + s0 errorbar riser clip off + s0 errorbar riser clip length 0.100000 + s0 comment "Cols 1:2" + s0 legend "" diff --git a/scripts/xmgrace/panel_plot.grbat b/scripts/xmgrace/panel_plot.grbat new file mode 100755 index 0000000..3b5faa0 --- /dev/null +++ b/scripts/xmgrace/panel_plot.grbat @@ -0,0 +1,90 @@ +# make a panel plot +#arrange (2,2,.1,.6,.6,ON,ON,ON) +arrange (2,2,.15,.7,1) + + + +################ +FOCUS G0 +title "Energy (x)" +xaxis label "Displacement in x (\cE\C)" +yaxis label "Energy (eV)" + +s0 linestyle 0 +s0 symbol 2 +s0 symbol size .25 +s0 symbol color 1 +s0 symbol fill color 1 +s0 symbol fill pattern 1 + +# Pristine energy line +s1 point -40,-7.956 +s1 point 40,-7.956 + +READ NXY "energy_afo_x.xm" + +#xaxis tick major 5 +#xaxis ticklabel start -10.0 +#xaxis ticklabel stop 10.0 +yaxis tick major .2 +yaxis tick minor ticks 5 + + +################ +FOCUS G1 +title "Average Bond Length (x)" +xaxis label "Displacement in x (\cE\C)" +yaxis label "Average Bond Length (\cE\C)" + +s0 linestyle 0 +s0 symbol 2 +s0 symbol size .25 +s0 symbol color 1 +s0 symbol fill color 1 +s0 symbol fill pattern 1 + +READ NXY "bond_length_afo_x.xm" + +# Pristine bond length line +s1 point -40,1.42199 +s1 point 40,1.42199 + + +################ +FOCUS G2 +title "Pressure (x)" +xaxis label "Displacement in x (\cE\C)" +yaxis label "Pressure (Bar)" + +s0 linestyle 0 +s0 symbol 2 +s0 symbol size .25 +s0 symbol color 1 +s0 symbol fill color 1 +s0 symbol fill pattern 1 + +READ NXY "pressure_afo_x.xm" + +# Zero line +s1 point -40,0 +s1 point 40,0 + + +################ +FOCUS G3 +title "Stress\sxy\S (x)" +xaxis label "Displacement in x (\cE\C)" +yaxis label "Stress\sxy\S (Bar)" + +s0 linestyle 0 +s0 symbol 2 +s0 symbol size .25 +s0 symbol color 1 +s0 symbol fill color 1 +s0 symbol fill pattern 1 + +READ NXY "stressxy_afo_x.xm" + +# Zero line +s1 point -40,0 +s1 point 40,0 diff --git a/scripts/xmgrace/stress_strain.grbat b/scripts/xmgrace/stress_strain.grbat new file mode 100755 index 0000000..c8f6d94 --- /dev/null +++ b/scripts/xmgrace/stress_strain.grbat @@ -0,0 +1,91 @@ +# make a panel plot +#arrange (2,2,.1,.6,.6,ON,ON,ON) +#arrange (2,2,.15,.7,1) + + + +################ +FOCUS G0 +title "Stress (Strain)" +xaxis label "Strain" +yaxis label "Stress (GPa)" + +s0 linestyle 0 +s0 symbol 2 +s0 symbol size .25 +s0 symbol color 1 +s0 symbol fill color 1 +s0 symbol fill pattern 1 + +# Pristine energy line +#s1 point -40,-7.956 +#s1 point 40,-7.956 + +READ NXY "stress_afo_strain.xm" + +#xaxis tick major 5 +#xaxis ticklabel start -10.0 +#xaxis ticklabel stop 10.0 +#yaxis tick major .2 +#yaxis tick minor ticks 5 + + +################# +#FOCUS G1 +#title "Average Bond Length (x)" +#xaxis label "Displacement in x (\cE\C)" +#yaxis label "Average Bond Length (\cE\C)" +# +#s0 linestyle 0 +#s0 symbol 2 +#s0 symbol size .25 +#s0 symbol color 1 +#s0 symbol fill color 1 +#s0 symbol fill pattern 1 +# +#READ NXY "bond_length_afo_x.xm" +# +## Pristine bond length line +#s1 point -40,1.42199 +#s1 point 40,1.42199 + + +################# +#FOCUS G2 +#title "Pressure (x)" +#xaxis label "Displacement in x (\cE\C)" +#yaxis label "Pressure (Bar)" +# +#s0 linestyle 0 +#s0 symbol 2 +#s0 symbol size .25 +#s0 symbol color 1 +#s0 symbol fill color 1 +#s0 symbol fill pattern 1 +# +#READ NXY "pressure_afo_x.xm" +# +## Zero line +#s1 point -40,0 +#s1 point 40,0 +# +# +################# +#FOCUS G3 +#title "Stress\sxy\S (x)" +#xaxis label "Displacement in x (\cE\C)" +#yaxis label "Stress\sxy\S (Bar)" +# +#s0 linestyle 0 +#s0 symbol 2 +#s0 symbol size .25 +#s0 symbol color 1 +#s0 symbol fill color 1 +#s0 symbol fill pattern 1 +# +#READ NXY "stressxy_afo_x.xm" +# +## Zero line +#s1 point -40,0 +#s1 point 40,0 +# \ No newline at end of file diff --git a/share/01_2121.POSCAR b/share/01_2121.POSCAR new file mode 100755 index 0000000..2ac864a --- /dev/null +++ b/share/01_2121.POSCAR @@ -0,0 +1,132 @@ + C [atomic names] misorientational angle= 21.7867886919892 + 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121.012 8.99036 0 -7.39555 +1 C 121.498 10.3256 0 -7.39422 +1 C 122.898 10.5699 0 -7.39552 +1 C 123.383 11.9054 0 -7.39413 +1 C 124.783 12.1489 0 -7.39566 +1 C 125.267 13.4851 0 -7.3941 +1 C 126.667 13.7286 0 -7.39558 +1 C 127.151 15.0652 0 -7.39445 +1 C 128.551 15.3093 0 -7.39498 +1 C 129.034 16.6462 0 -7.39512 +1 C 130.435 16.8905 0 -7.39418 +1 C 130.919 18.2278 0 -7.39508 +1 C 132.32 18.4721 0 -7.39461 +1 C 132.799 19.8116 0 -7.39337 +1 C 134.2 20.0586 0 -7.39693 +1 C 134.672 21.4016 0 -7.39019 +1 C 136.072 21.6597 0 -7.39687 +1 C 136.532 23.0097 0 -7.38019 +1 C 137.928 23.284 0 -7.3707 +1 C 138.43 24.598 0 -7.77231 +1 C 139.769 24.8453 0 -2.83982 +1 C 112.545 -0.00326458 0 -5.12631 +1 C 113.89 0.250607 0 -5.11007 +1 C 114.418 1.56192 0 -7.38394 +1 C 115.796 1.81336 0 -7.38006 +1 C 116.284 3.15374 0 -7.38244 +1 C 117.688 3.40861 0 -7.38151 +1 C 118.165 4.7456 0 -7.39033 +1 C 119.564 4.99057 0 -7.39651 +1 C 120.047 6.326 0 -7.39314 +1 C 121.446 6.5702 0 -7.39522 +1 C 121.93 7.90527 0 -7.39418 +1 C 123.33 8.14856 0 -7.39524 +1 C 123.815 9.48369 0 -7.39417 +1 C 125.215 9.72579 0 -7.39556 +1 C 125.699 11.0616 0 -7.3938 +1 C 127.1 11.3035 0 -7.39602 +1 C 127.582 12.6401 0 -7.39364 +1 C 128.983 12.8829 0 -7.39603 +1 C 129.465 14.2201 0 -7.39428 +1 C 130.866 14.4642 0 -7.39502 +1 C 131.35 15.8013 0 -7.39544 +1 C 132.751 16.046 0 -7.39396 +1 C 133.237 17.383 0 -7.39454 +1 C 134.64 17.6263 0 -7.39589 +1 C 135.117 18.9677 0 -7.38993 +1 C 136.519 19.2159 0 -7.39829 +1 C 136.984 20.5638 0 -7.35588 +1 C 138.388 20.8242 0 -7.36349 +1 C 138.777 22.1672 0 -4.92148 +1 C 116.753 0.774325 0 -5.10809 +1 C 118.099 1.02074 0 -5.10209 +1 C 118.624 2.33377 0 -7.35143 +1 C 120.01 2.57243 0 -7.39615 +1 C 120.483 3.90737 0 -7.39963 +1 C 121.88 4.15016 0 -7.38605 +1 C 122.362 5.48443 0 -7.3981 +1 C 123.761 5.72735 0 -7.39464 +1 C 124.246 7.06192 0 -7.39524 +1 C 125.646 7.30292 0 -7.39474 +1 C 126.13 8.63809 0 -7.39435 +1 C 127.531 8.87825 0 -7.39556 +1 C 128.014 10.2144 0 -7.39324 +1 C 129.415 10.4546 0 -7.39674 +1 C 129.895 11.7923 0 -7.39268 +1 C 131.296 12.0346 0 -7.3967 +1 C 131.777 13.3725 0 -7.39385 +1 C 133.177 13.617 0 -7.39499 +1 C 133.663 14.9541 0 -7.39545 +1 C 135.064 15.1976 0 -7.39523 +1 C 135.555 16.5335 0 -7.39253 +1 C 136.961 16.7711 0 -7.39304 +1 C 137.431 18.1178 0 -7.35662 +1 C 138.839 18.3702 0 -7.36564 +1 C 139.236 19.7115 0 -4.94617 +1 C 120.403 0.187836 0 -2.83712 +1 C 120.886 1.46102 0 -7.77385 +1 C 122.273 1.71509 0 -7.36275 +1 C 122.781 3.05183 0 -7.38272 +1 C 124.188 3.30249 0 -7.3785 +1 C 124.672 4.63812 0 -7.39273 +1 C 126.073 4.87937 0 -7.39489 +1 C 126.559 6.21409 0 -7.39479 +1 C 127.96 6.45394 0 -7.39411 +1 C 128.445 7.78901 0 -7.3942 +1 C 129.846 8.02672 0 -7.39578 +1 C 130.328 9.36352 0 -7.39193 +1 C 131.729 9.60143 0 -7.39747 +1 C 132.205 10.9409 0 -7.39137 +1 C 133.604 11.1833 0 -7.39608 +1 C 134.084 12.5216 0 -7.39371 +1 C 135.483 12.7648 0 -7.39413 +1 C 135.969 14.1008 0 -7.39356 +1 C 137.37 14.3327 0 -7.38 +1 C 137.873 15.6683 0 -7.35918 +1 C 139.289 15.9117 0 -7.34887 +1 C 139.684 17.2546 0 -4.94627 +1 C 123.23 0.672688 0 -5.10748 +1 C 124.577 0.914219 0 -5.10992 +1 C 125.118 2.22177 0 -7.35503 +1 C 126.506 2.45803 0 -7.40089 +1 C 126.987 3.79177 0 -7.40045 +1 C 128.385 4.03229 0 -7.38569 +1 C 128.874 5.3651 0 -7.39914 +1 C 130.275 5.60262 0 -7.39408 +1 C 130.761 6.93698 0 -7.39439 +1 C 132.164 7.17067 0 -7.39563 +1 C 132.642 8.50872 0 -7.39101 +1 C 134.043 8.7459 0 -7.39664 +1 C 134.511 10.0879 0 -7.3947 +1 C 135.906 10.3351 0 -7.38902 +1 C 136.388 11.6687 0 -7.40148 +1 C 137.785 11.9011 0 -7.39547 +1 C 138.266 13.2232 0 -7.35628 +1 C 139.651 13.5106 0 -5.10729 +1 C 140.142 14.7884 0 -5.12761 +1 C 126.899 0.0733259 0 -2.83625 +1 C 127.384 1.34637 0 -7.774 +1 C 128.771 1.59823 0 -7.36237 +1 C 129.285 2.93299 0 -7.38251 +1 C 130.694 3.17941 0 -7.37739 +1 C 131.187 4.51264 0 -7.39322 +1 C 132.591 4.74533 0 -7.39479 +1 C 133.08 6.08054 0 -7.3918 +1 C 134.486 6.31277 0 -7.39713 +1 C 134.961 7.65512 0 -7.38698 +1 C 136.364 7.90111 0 -7.39582 +1 C 136.824 9.25399 0 -7.3782 +1 C 138.222 9.52174 0 -7.37462 +1 C 138.721 10.8394 0 -7.77717 +1 C 140.061 11.0863 0 -2.83735 +1 C 129.726 0.553215 0 -5.10762 +1 C 131.074 0.790416 0 -5.11025 +1 C 131.621 2.09568 0 -7.35425 +1 C 133.012 2.32335 0 -7.39927 +1 C 133.505 3.65392 0 -7.39948 +1 C 134.909 3.88034 0 -7.38988 +1 C 135.399 5.21562 0 -7.39067 +1 C 136.807 5.44398 0 -7.3925 +1 C 137.271 6.79534 0 -7.35011 +1 C 138.678 7.0497 0 -7.36749 +1 C 139.064 8.39625 0 -4.93219 +1 C 133.381 -0.064555 0 -2.83515 +1 C 133.879 1.20354 0 -7.77213 +1 C 135.27 1.43917 0 -7.36479 +1 C 135.801 2.76852 0 -7.37792 +1 C 137.219 2.98348 0 -7.35248 +1 C 137.713 4.33006 0 -7.34976 +1 C 139.13 4.57949 0 -7.35256 +1 C 139.517 5.92699 0 -4.95708 +1 C 136.209 0.379116 0 -5.1153 +1 C 137.564 0.574657 0 -5.13059 +1 C 138.136 1.86511 0 -7.33568 +1 C 139.515 2.16853 0 -5.13248 +1 C 139.983 3.45591 0 -5.13906 diff --git a/share/ch.sedrebo-S b/share/ch.sedrebo-S new file mode 100755 index 0000000..e4cc0be --- /dev/null +++ b/share/ch.sedrebo-S @@ -0,0 +1,37599 @@ +# AI-REBO Brenner/Stuart potential +# need to cite the appropriate papers here + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.31346 Q_CC +0.340776 Q_CH +0.370471 Q_HH +4.7465391 alpha_CC +4.1025498 alpha_CH +3.5362986 alpha_HH +10953.544 A_CC +149.94099 A_CH +32.817356 A_HH +12388.792 BIJc_CC1 +17.567065 BIJc_CC2 +30.714932 BIJc_CC3 +32.355187 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523 Beta_CC1 +1.4332132 Beta_CC2 +1.3826913 Beta_CC3 +1.4344581 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.7158922 Beta_HH1 +0.0 Beta_HH2 +0.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +5.0 SCR_powidx +0.000000001 SCR_SijTOL +1.48 SCR_re_CC +1.48 SCR_re_CH +1.48 SCR_re_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.00284 epsilon_CC +0.0020639767 epsilon_CH +0.0015 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3079 epsilonT_CCCC +0.1787 epsilonT_CCCH +0.125 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.3754514434 + 1.4072691309 + 2.2551320117 + 2.0288747461 + 1.4269207324 + 0.5063519355 + +# gH + +4 +-1.0 +-0.8333333333 +-0.5 +1.0 + + 270.4568000026 + 1549.6358000143 + 3781.7719000316 + 4582.1544000348 + 2721.4308000191 + 630.6336000042 + 16.9534406250 + -21.0823875000 + -102.4683000000 + -210.6432299999 + -229.8471299999 + -94.9946400000 + 19.0650249321 + 2.0177562840 + -2.5664219198 + 3.2913322346 + -2.6535615062 + 0.8376699753 + +# pCC + +4 +0.0 +4.0 +0.0 +4.0 + + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + -0.0986400000 + 0.0657600000 + 0.0000000000 + 0.0000000000 + 0.0657600000 + -0.0438400000 + -0.0025000000 + 0.0060000000 + -0.0045000000 + 0.0010000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.2339100000 + -0.6402960000 + 0.4802220000 + -0.1067160000 + -0.1559400000 + 0.4268640000 + 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+-11.9109 11.9109 -0.0877286 8.82195 -1.675 1.675 +Coordinations +------------- + 3: 80 + + +materials/unit_bicrystals/s3131/1st_575_575/0_09 +================================================= +32.2042266078078 +68 atoms +.0935030428 +-10.3508 10.3508 -0.224031 9.30448 -1.675 1.675 +-10.1297 10.1297 0.0802683 9.00018 -1.675 1.675 +Coordinations +------------- + 3: 68 + + +materials/unit_bicrystals/s3131/3rd_76567_76567/1_10 +===================================================== +32.2042266078078 +64 atoms +.2210210796 +-9.51197 10.5008 -0.382891 9.14562 -1.675 1.675 +-9.04786 10.0367 -0.10189 8.86462 -1.675 1.675 +Coordinations +------------- + 3: 64 + + +materials/unit_bicrystals/s3131/2nd_shorter/0_03 +================================================= +32.2042266078078 +64 atoms +.1004199951 +-9.85092 9.85092 -0.294297 9.23422 -1.675 1.675 +-9.54634 9.54634 0.0122955 8.92763 -1.675 1.675 +Coordinations +------------- + 3: 64 + + +materials/unit_bicrystals/s3131/4th_65676_67656/1_00 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b/src/stretch.cpp new file mode 100755 index 0000000..128a371 --- /dev/null +++ b/src/stretch.cpp @@ -0,0 +1,262 @@ + +#include +#include +#include +#include + +namespace stretch { + + + +struct lammps_input_atom { + int atom_id; + int atom_type; + double pos_x; + double pos_y; + double pos_z; +}; + +struct coords { + double x; + double y; + double z; +}; + +struct lammps_simulation_box { + double xlo,xhi,ylo,yhi,zlo,zhi,Lx,Ly,Lz; +}; + + +std::vector atom_vector_from_file (const char * input_filename) { + std::vector atoms; + std::ifstream LAMMPS_input (input_filename, std::ifstream::in); + std::string line_in; + + int atoms_indexed=0; + int num_atoms=0; + + std::getline(LAMMPS_input,line_in); + std::getline(LAMMPS_input,line_in); + + LAMMPS_input >> num_atoms; + + std::cout << "[STRETCH] Atoms in LAMMPS input file: " + << num_atoms + << std::endl; + + std::string read_word; + while ( !LAMMPS_input.eof() ) + { + LAMMPS_input >> read_word; + if (read_word == "Atoms") + break; + } + + int atom_id, atom_type; + double x0,x1,x2; + + while ( !LAMMPS_input.eof() && atoms_indexed < num_atoms ) + { + LAMMPS_input >> atom_id; + LAMMPS_input >> atom_type; + LAMMPS_input >> x0; + LAMMPS_input >> x1; + LAMMPS_input >> x2; + lammps_input_atom new_atom = {atom_id,atom_type,x0,x1,x2}; + atoms.push_back(new_atom); + ++atoms_indexed; + } + + //logput << "Loaded " << atoms_indexed << " carbons in " + // << std::setprecision(6) + // << (double)(atoms_indexed * sizeof(lammps_input_atom)) + // / 1024 / 1024 << " MB." + // << std::endl; + + return atoms; +} + + + +// Reads LAMMPS input data file, returns the file's box. +lammps_simulation_box lammps_box_from_file (const char * input_filename) { + std::ifstream LAMMPS_input (input_filename, std::ifstream::in); + std::string read_word; + lammps_simulation_box box; + std::string str; + + while ( !LAMMPS_input.eof() ) + { + LAMMPS_input >> read_word; + if (read_word == "types") + break; + } + + LAMMPS_input >> box.xlo >> box.xhi >> str >> str + >> box.ylo >> box.yhi >> str >> str + >> box.zlo >> box.zhi; + + box.Lx = box.xhi - box.xlo; + box.Ly = box.yhi - box.ylo; + box.Lz = box.zhi - box.zlo; + + std::cout << "[STRETCH] Simulation box dimensions: " + << box.xlo << " " + << box.xhi << " " + << box.ylo << " " + << box.yhi << " " + << box.zlo << " " + << box.zhi << " " + << std::endl; + + return box; +} + + +// Takes a box, returns a new box with stretch sides per delta-x/Lx. +// +// + +lammps_simulation_box perform (lammps_simulation_box prestretch, + double delta_x = 0.0, + double delta_y = 0.0, + double delta_z = 0.0) { + lammps_simulation_box stretched; + stretched.xlo = prestretch.xlo; + stretched.ylo = prestretch.ylo; + stretched.zlo = prestretch.zlo; + stretched.xhi = prestretch.xhi + delta_x; + stretched.yhi = prestretch.yhi + delta_y; + stretched.zhi = prestretch.zhi + delta_z; + stretched.Lx = stretched.xhi - stretched.xlo; + stretched.Ly = stretched.yhi - stretched.ylo; + stretched.Lz = stretched.zhi - stretched.zlo; + return stretched; +} + +} // end namespace stretch + + +int main() { + const char * input_filename = "prestretch.input"; + const char * new_input_filename = "stretched.input"; + const char * param_filename = "strain_params"; + + // Read parameters. + std::cout << "[STRETCH] Preparing program." << std::endl; + double Lx0,Ly0,Lz0,dx_scaled,dy_scaled,dz_scaled,dx,dy,dz; + std::ifstream param_file(param_filename); + param_file >> Lx0 >> Ly0 >> Lz0 >> dx_scaled >> dy_scaled >> dz_scaled; + dx=Lx0*dx_scaled; + dy=Ly0*dy_scaled; + dz=Lz0*dz_scaled; + + // Read simulation box info. + stretch::lammps_simulation_box box + = stretch::lammps_box_from_file(input_filename); + stretch::coords box_origin = {box.xlo, box.ylo, box.zlo}; + + // Create stretched box. + stretch::lammps_simulation_box stretched_box; + stretched_box = stretch::perform(box,dx,dy,dz); + stretch::coords stretched_box_origin = {stretched_box.xlo, + stretched_box.ylo, + stretched_box.zlo}; + + // Read atomic data. + std::vector atoms; + atoms = stretch::atom_vector_from_file (input_filename); + int num_atoms=atoms.size(); + + // Transform atom positions to scaled coordinates. + std::cout << "[STRETCH] Transforming coordinates." << std::endl; + stretch::coords primed; + std::vector shifted; + for (int i=0; i scaled; + for (int i=0; i remapped_unshifted; + for (int i=0; i stretched_atoms; + for (int i=0; i