From 97b8a30b72c8823c91a273e20e1cebcf8264db2b Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 24 May 2016 23:31:31 +0000 Subject: [PATCH] Blocked fix rigid git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15064 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MC/fix_gcmc.cpp | 9 +++++++++ src/MC/fix_gcmc.h | 4 ++++ 2 files changed, 13 insertions(+) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 3d025e12fd..0951100937 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -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"); diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 82b4733587..613bcdfc05 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -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