mirror of
https://asciireactor.com/otho/lammps-graphene.git
synced 2024-11-22 01:15:05 +00:00
55 lines
1.4 KiB
Bash
55 lines
1.4 KiB
Bash
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#!/bin/bash
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script_dir=`echo $0|sed 's/\(.*\)\/[^/]*/\1/'`
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source $script_dir/load_lammps_functions.sh
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if [[ -z $* ]]; then
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echo No list given. Exiting.
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exit 1
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fi
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list=" $* "
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for runtype in $list; do
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if [[ ! -r $runtype.in || ! -r samples/$runtype.input ]]; then
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echo "Input files not found or cannot be read for ${runtype}. Skipping."
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continue
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fi
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mkdir $runtype
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rm $runtype/*
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echo "Preparing run for ${runtype}."
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echo "Creating coordinate tables and input scripts."
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pulled_atoms=$(get_pulled_atoms $runtype.in)
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echo $pulled_atoms
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for increment in $(seq 0 5 900); do
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displacement=$(convert_to_pull_displacement $increment 100)
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echo Hello
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input_filename="$runtype/$displacement.input.tmp"
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in_filename="$runtype/$displacement.in.tmp"
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pullout samples/$runtype.input "$pulled_atoms" $displacement 0 > $input_filename
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cat $runtype.in|
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sed "s/^\(read_data\s*\)\([-_a-zA-Z0-9]*\)\.input\s*/\1${input_filename}/"|
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sed "s/DISPLACEMENT/$displacement/g" > $in_filename
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echo -n "$displacement "
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done
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echo
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echo "Processing LAMMPS inputs. (Not Really)"
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# for LAMMPS_input in $(find . -regextype sed -regex ".*/$runtype\.[0-9.]*\.in\.tmp"|
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# sort -n); do
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# displacement=$(echo $LAMMPS_input|
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# sed "s/.*\/$runtype\.\([0-9.]\+\)*\.in\.tmp/\1/")
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# ../../bin/lmp_serial.icc < $LAMMPS_input > $runtype/output.$displacement
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# echo -n "$displacement "
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# done
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done
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echo
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echo Done.
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# clean_tmp . $list
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