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This commit is contained in:
Axel Kohlmeyer
2022-03-07 19:36:07 -05:00
parent 7d8c217657
commit 02f6b4c6e8
2 changed files with 12 additions and 12 deletions
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22
src/MC/fix_gcmc.cpp
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@ -450,21 +450,21 @@ void FixGCMC::init()
if (nmcmoves > 0) {
if (pmctot == 0.0)
if (exchmode == EXCHATOM) {
movemode = MOVEATOM;
patomtrans = 1.0;
pmoltrans = 0.0;
pmolrotate = 0.0;
movemode = MOVEATOM;
patomtrans = 1.0;
pmoltrans = 0.0;
pmolrotate = 0.0;
} else {
movemode = MOVEMOL;
patomtrans = 0.0;
pmoltrans = 0.5;
pmolrotate = 0.5;
movemode = MOVEMOL;
patomtrans = 0.0;
pmoltrans = 0.5;
pmolrotate = 0.5;
}
else {
if (pmoltrans == 0.0 && pmolrotate == 0.0)
movemode = MOVEATOM;
movemode = MOVEATOM;
else
movemode = MOVEMOL;
movemode = MOVEMOL;
patomtrans /= pmctot;
pmoltrans /= pmctot;
pmolrotate /= pmctot;
@ -689,7 +689,7 @@ void FixGCMC::init()
if (full_flag && movemode == MOVEMOL && comm->nprocs > 1)
error->all(FLERR,"fix gcmc does currently not support full_energy "
"option with molecule MC moves on more than 1 MPI process.");
"option with molecule MC moves on more than 1 MPI process.");
}

2
src/MC/fix_gcmc.h
View File

@ -314,7 +314,7 @@ Self-explanatory.
E: fix gcmc does currently not support full_energy option with molecule MC moves on more than 1 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
by setting MC moves to zero and/or by using mcmoves keyword with Pmoltrans=Pmolrotate=0
W: Energy of old configuration in fix gcmc is > MAXENERGYTEST.