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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");
}
// 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)
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.
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
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc