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Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow 

recover running USER-DPD with USER-OMP and suffixes
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sjplimp 2017-06-16 09:46:58 -06:00 committed by GitHub
parent 9aa450b832 8728a8ddae
commit bc0241576f
1 changed files with 2 additions and 2 deletions
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4
src/USER-DPD/fix_shardlow.cpp
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@ -184,12 +184,12 @@ void FixShardlow::setup(int vflag)
bool fixShardlow = false;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"nvt") == 0 || strcmp(modify->fix[i]->style,"npt") == 0)
if (strncmp(modify->fix[i]->style,"nvt",3) == 0 || strncmp(modify->fix[i]->style,"npt",3) == 0)
error->all(FLERR,"Cannot use constant temperature integration routines with DPD.");
for (int i = 0; i < modify->nfix; i++){
if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true;
if (strcmp(modify->fix[i]->style,"nve") == 0 || (strcmp(modify->fix[i]->style,"nph") == 0)){
if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){
if(fixShardlow) break;
else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file.");
}