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Tweaked logic for MC move flags and addedreference output for H2O and CO2 on 4 procs

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This commit is contained in:
Aidan Thompson
2022-03-03 18:12:43 -07:00
parent eaa6fb17af
commit 91f6805821
3 changed files with 520 additions and 23 deletions
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49
src/MC/fix_gcmc.cpp
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@ -62,7 +62,7 @@ using namespace MathConst;
#define MAXENERGYTEST 1.0e50
enum{EXCHATOM,EXCHMOL}; // exchmode
enum{MOVEATOM,MOVEMOL}; // movemode
enum{NONE,MOVEATOM,MOVEMOL}; // movemode
/* ---------------------------------------------------------------------- */
@ -92,6 +92,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
nevery = utils::inumeric(FLERR,arg[3],false,lmp);
nexchanges = utils::inumeric(FLERR,arg[4],false,lmp);
nmcmoves = utils::inumeric(FLERR,arg[5],false,lmp);
if (nmcmoves > 0) movemode = MOVEATOM;
ngcmc_type = utils::inumeric(FLERR,arg[6],false,lmp);
seed = utils::inumeric(FLERR,arg[7],false,lmp);
reservoir_temperature = utils::numeric(FLERR,arg[8],false,lmp);
@ -235,7 +236,7 @@ void FixGCMC::options(int narg, char **arg)
// defaults
exchmode = EXCHATOM;
movemode = MOVEATOM;
movemode = NONE;
patomtrans = 0.0;
pmoltrans = 0.0;
pmolrotate = 0.0;
@ -447,27 +448,29 @@ void FixGCMC::init()
// set probabilities for MC moves
if (pmctot == 0.0)
if (exchmode == EXCHATOM) {
movemode = MOVEATOM;
patomtrans = 1.0;
pmoltrans = 0.0;
pmolrotate = 0.0;
} else {
movemode = MOVEMOL;
patomtrans = 0.0;
pmoltrans = 0.5;
pmolrotate = 0.5;
}
else {
if (pmoltrans == 0.0 && pmolrotate == 0.0)
movemode = MOVEATOM;
else
movemode = MOVEMOL;
patomtrans /= pmctot;
pmoltrans /= pmctot;
pmolrotate /= pmctot;
}
if (nmcmoves > 0) {
if (pmctot == 0.0)
if (exchmode == EXCHATOM) {
movemode = MOVEATOM;
patomtrans = 1.0;
pmoltrans = 0.0;
pmolrotate = 0.0;
} else {
movemode = MOVEMOL;
patomtrans = 0.0;
pmoltrans = 0.5;
pmolrotate = 0.5;
}
else {
if (pmoltrans == 0.0 && pmolrotate == 0.0)
movemode = MOVEATOM;
else
movemode = MOVEMOL;
patomtrans /= pmctot;
pmoltrans /= pmctot;
pmolrotate /= pmctot;
}
} else movemode = NONE;
// decide whether to switch to the full_energy option