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Blocked fix rigid

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15064 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2016-05-24 23:31:31 +00:00
parent bbdd574e6d
commit 97b8a30b72
2 changed files with 13 additions and 0 deletions
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9
src/MC/fix_gcmc.cpp
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@ -470,6 +470,15 @@ void FixGCMC::init()
"same molecule template ID"); "same molecule template ID");
} }
// check for fix rigid
int irigid;
for (irigid = 0; irigid < modify->nfix; irigid++) {
if (strcmp(modify->fix[irigid]->style,"rigid") == 0) break;
else if (strcmp(modify->fix[irigid]->style,"rigid/small") == 0) break;
}
if (irigid < modify->nfix) error->all(FLERR,"Fix gcmc can not currently be used with fix rigid or fix rigid/small");
if (domain->dimension == 2) if (domain->dimension == 2)
error->all(FLERR,"Cannot use fix gcmc in a 2d simulation"); error->all(FLERR,"Cannot use fix gcmc in a 2d simulation");

4
src/MC/fix_gcmc.h
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@ -247,6 +247,10 @@ E: Fix gcmc and fix shake not using same molecule template ID
Self-explanatory. Self-explanatory.
E: Fix gcmc can not currently be used with fix rigid or fix rigid/small
Self-explanatory.
E: Cannot use fix gcmc in a 2d simulation E: Cannot use fix gcmc in a 2d simulation
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc