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Merge pull request #426 from dstelter92/master 

fix for temper_grem exchange probability
This commit is contained in:
sjplimp 2017-03-20 08:57:29 -06:00 committed by GitHub
parent 4a90bca7a3 5c39dfd740
commit d496c0fdfa
5 changed files with 359 additions and 3959 deletions
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examples/USER/misc/grem/lj-temper/0/log.lammps.0
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examples/USER/misc/grem/lj-temper/1/log.lammps.1
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examples/USER/misc/grem/lj-temper/2/log.lammps.2
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examples/USER/misc/grem/lj-temper/3/log.lammps.3
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6
src/USER-MISC/temper_grem.cpp
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@ -283,8 +283,8 @@ void TemperGrem::command(int narg, char **arg)
// compute weights
volume = domain->xprd * domain->yprd * domain->zprd;
enth = pe + (pressref * volume);
weight = log(set_lambda[my_set_lambda] + (eta*(enth + h0)));
weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth + h0)));
weight = log(set_lambda[my_set_lambda] + (eta*(enth - h0)));
weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth - h0)));
if (me_universe > partner) {
MPI_Send(&weight,1,MPI_DOUBLE,partner,0,universe->uworld);
@ -296,7 +296,7 @@ void TemperGrem::command(int narg, char **arg)
}
if (me_universe < partner) {
boltz_factor = (weight - weight_partner + weight_cross - weight_cross_partner) *
boltz_factor = (weight + weight_partner - weight_cross - weight_cross_partner) *
(1 / (boltz * eta));
if (boltz_factor >= 0.0) swap = 1;
else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;