From 73e38014f24e7145ae110a9a5336cde38bd41eae Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 3 Mar 2022 18:21:30 -0700 Subject: [PATCH] Added explanation of parallel molecule support --- doc/src/fix_gcmc.rst | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index 9955390454..46833ec246 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -444,8 +444,15 @@ doc page for more info. Do not set "neigh_modify once yes" or else this fix will never be called. Reneighboring is required. +Only usable for 3D simulations. + Can be run in parallel, but aspects of the GCMC part will not scale -well in parallel. Only usable for 3D simulations. +well in parallel. Currently, molecule translations and rotations +are not supported with more than one MPI process. +It is still possible to do parallel molecule exchange without +translation and rotation moves by setting MC moves to zero +and/or by using mcmoves keyword with *Pmoltrans*=*Pmolrotate*=0. + When using fix gcmc in combination with fix shake or fix rigid, only GCMC exchange moves are supported, so the argument