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This commit is contained in:
Axel Kohlmeyer
2024-02-23 19:08:46 -05:00
parent c401dc31d6
commit 04bccd0a9f
3 changed files with 27 additions and 28 deletions
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26
examples/airebo/in.airebo-0-0
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@ -1,22 +1,22 @@
# AIREBO polyethelene benchmark # AIREBO polyethelene benchmark
units metal units metal
atom_style atomic atom_style atomic
read_data data.airebo read_data data.airebo
replicate 17 16 2 replicate 17 16 2
neighbor 0.5 bin neighbor 0.5 bin
neigh_modify delay 5 every 1 neigh_modify delay 5 every 1
pair_style airebo 3.0 0 0 pair_style airebo 3.0 0 0
pair_coeff * * CH.airebo C H pair_coeff * * CH.airebo C H
velocity all create 300.0 761341 velocity all create 300.0 761341
fix 1 all nve fix 1 all nve
timestep 0.0005 timestep 0.0005
thermo 10 thermo 10
run 100 run 100

26
examples/airebo/in.rebo2
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@ -1,22 +1,22 @@
# REBO polyethelene benchmark # REBO polyethelene benchmark
units metal units metal
atom_style atomic atom_style atomic
read_data data.airebo read_data data.airebo
replicate 17 16 2 replicate 17 16 2
neighbor 0.5 bin neighbor 0.5 bin
neigh_modify delay 5 every 1 neigh_modify delay 5 every 1
pair_style rebo pair_style rebo
pair_coeff * * CH.rebo C H pair_coeff * * CH.rebo C H
velocity all create 300.0 761341 velocity all create 300.0 761341
fix 1 all nve fix 1 all nve
timestep 0.0005 timestep 0.0005
thermo 10 thermo 10
run 100 run 100

3
src/fix_ave_chunk.cpp
View File

@ -301,8 +301,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
if (fp && comm->me == 0) { if (fp && comm->me == 0) {
clearerr(fp); clearerr(fp);
if (title1) fprintf(fp,"%s\n",title1); if (title1) fprintf(fp,"%s\n",title1);
else fprintf(fp,"# Chunk-averaged data for fix %s and group %s\n", else fprintf(fp,"# Chunk-averaged data for fix %s and group %s\n", id, group);
id, group);
if (title2) fprintf(fp,"%s\n",title2); if (title2) fprintf(fp,"%s\n",title2);
else fprintf(fp,"# Timestep Number-of-chunks Total-count\n"); else fprintf(fp,"# Timestep Number-of-chunks Total-count\n");
if (title3) fprintf(fp,"%s\n",title3); if (title3) fprintf(fp,"%s\n",title3);