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continue writing data file for certain pair styles

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if we have a system with pair styles that don't allow
or don't need writing of the parameters to the data
file, don't stop but print a warning and continue.
This commit is contained in:
Axel Kohlmeyer
2010-07-17 20:25:46 -04:00
parent b9655b947b
commit eb09b27064
1 changed files with 15 additions and 13 deletions
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28
tools/restart2data.cpp
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@ -2770,34 +2770,37 @@ void Data::write(FILE *fp, FILE *fp2)
if (pair_style && fp2 == NULL) {
if ((strcmp(pair_style,"none") != 0) &&
(strcmp(pair_style,"airebo") != 0) &&
(strcmp(pair_style,"airebo/omp") != 0) &&
(strcmp(pair_style,"coul/cut") != 0) &&
(strcmp(pair_style,"coul/cut/omp") != 0) &&
(strcmp(pair_style,"coul/debye") != 0) &&
(strcmp(pair_style,"coul/debye/omp") != 0) &&
(strcmp(pair_style,"coul/long") != 0) &&
(strcmp(pair_style,"coul/long/omp") != 0) &&
(strcmp(pair_style,"eam") != 0) &&
(strcmp(pair_style,"eam/opt") != 0) &&
(strcmp(pair_style,"eam/omp") != 0) &&
(strcmp(pair_style,"eam/alloy") != 0) &&
(strcmp(pair_style,"eam/alloy/opt") != 0) &&
(strcmp(pair_style,"eam/alloy/omp") != 0) &&
(strcmp(pair_style,"eam/fs") != 0) &&
(strcmp(pair_style,"eam/fs/opt") != 0) &&
(strcmp(pair_style,"eam/fs/omp") != 0) &&
(strcmp(pair_style,"gran/history") != 0) &&
(strcmp(pair_style,"gran/history/omp") != 0) &&
(strcmp(pair_style,"gran/no_history") != 0) &&
(strcmp(pair_style,"gran/no_history/omp") != 0) &&
(strcmp(pair_style,"gran/hertzian") != 0) &&
(strcmp(pair_style,"gran/hertzian/omp") != 0) &&
(strcmp(pair_style,"meam") != 0) &&
(strcmp(pair_style,"reax") != 0) &&
(strcmp(pair_style,"sw") != 0) &&
(strcmp(pair_style,"table") != 0) &&
(strcmp(pair_style,"tersoff") != 0) &&
(strcmp(pair_style,"tersoff/zbl") != 0) &&
(strcmp(pair_style,"airebo/omp") != 0) &&
(strcmp(pair_style,"coul/cut/omp") != 0) &&
(strcmp(pair_style,"coul/debye/omp") != 0) &&
(strcmp(pair_style,"coul/long/omp") != 0) &&
(strcmp(pair_style,"eam/omp") != 0) &&
(strcmp(pair_style,"eam/alloy/omp") != 0) &&
(strcmp(pair_style,"eam/fs/omp") != 0) &&
(strcmp(pair_style,"sw/omp") != 0) &&
(strcmp(pair_style,"table") != 0) &&
(strcmp(pair_style,"table/omp") != 0) &&
(strcmp(pair_style,"tersoff") != 0) &&
(strcmp(pair_style,"tersoff/omp") != 0) &&
(strcmp(pair_style,"tersoff/zbl") != 0) &&
(strcmp(pair_style,"tersoff/zbl/omp") != 0) &&
(strcmp(pair_style,"hybrid") != 0) &&
(strcmp(pair_style,"hybrid/overlay") != 0))
@ -2926,9 +2929,8 @@ void Data::write(FILE *fp, FILE *fp2)
pair_yukawa_A[i]);
} else {
printf("ERROR: Cannot write pair_style %s to data file\n",
pair_style);
exit(1);
printf("Warning: Cannot write pair_style %s parameters to data file. "
"Continuing without.\n", pair_style);
}
}