ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

amoeba vs hippo settings

Browse Source
This commit is contained in:
Steve Plimpton
2022-03-11 07:24:18 -07:00
parent 90b33a1a3a
commit f7f8deb70b
1 changed files with 64 additions and 43 deletions
Download Patch File Download Diff File Expand all files Collapse all files

107
src/AMOEBA/pair_amoeba.cpp
View File

@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL}; // forward comm
enum{FIELD,ZRSD,TORQUE,UFLD}; // reverse comm
enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
enum{HAL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
enum{MUTUAL,OPT,TCG,DIRECT};
enum{GEAR,ASPC,LSQR};
@ -481,20 +481,24 @@ void PairAmoeba::compute(int eflag, int vflag)
utils::logmesg(lmp,"\nAMEOBA/HIPPO timing info:\n");
utils::logmesg(lmp," Init time: {:.6g} {:.6g}\n",
time_init,time_init/time_amtot);
utils::logmesg(lmp," Hal time: {:.6g} {:.6g}\n",
time_hal,time_hal/time_amtot*100);
utils::logmesg(lmp," Repls time: {:.6g} {:.6g}\n",
time_repulse,time_repulse/time_amtot*100);
utils::logmesg(lmp," Disp time: {:.6g} {:.6g}\n",
time_disp,time_disp/time_amtot*100);
if (amoeba)
utils::logmesg(lmp," Hal time: {:.6g} {:.6g}\n",
time_hal,time_hal/time_amtot*100);
if (hippo)
utils::logmesg(lmp," Repls time: {:.6g} {:.6g}\n",
time_repulse,time_repulse/time_amtot*100);
if (hippo)
utils::logmesg(lmp," Disp time: {:.6g} {:.6g}\n",
time_disp,time_disp/time_amtot*100);
utils::logmesg(lmp," Mpole time: {:.6g} {:.6g}\n",
time_mpole,time_mpole/time_amtot*100);
utils::logmesg(lmp," Induce time: {:.6g} {:.6g}\n",
time_induce,time_induce/time_amtot*100);
utils::logmesg(lmp," Polar time: {:.6g} {:.6g}\n",
time_polar,time_polar/time_amtot*100);
utils::logmesg(lmp," Qxfer time: {:.6g} {:.6g}\n",
time_qxfer,time_qxfer/time_amtot*100);
if (hippo)
utils::logmesg(lmp," Qxfer time: {:.6g} {:.6g}\n",
time_qxfer,time_qxfer/time_amtot*100);
utils::logmesg(lmp," Total time: {:.6g}\n\n",time_amtot);
}
}
@ -988,32 +992,41 @@ void PairAmoeba::init_style()
void PairAmoeba::print_settings(FILE *fp)
{
fprintf(fp,"AMOEBA/HIPPO force field settings\n");
choose(VDWL);
fprintf(fp," vdwl: cut %g taper %g vscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
if (amoeba) {
choose(HAL);
fprintf(fp," hal: cut %g taper %g vscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
}
if (hippo) {
choose(REPULSE);
fprintf(fp," repulsion: cut %g taper %g rscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
}
choose(REPULSE);
fprintf(fp," repulsion: cut %g taper %g rscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
if (hippo) {
choose(QFER);
fprintf(fp," qxfer: cut %g taper %g mscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
}
choose(QFER);
fprintf(fp," qxfer: cut %g taper %g mscale %g %g %g %g\n",
sqrt(off2),sqrt(cut2),
special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
if (use_dewald) {
choose(DISP_LONG);
fprintf(fp," dispersion: cut %g aewald %g bsorder %d "
"FFT %d %d %d dspscale %g %g %g %g\n",
sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
} else {
choose(DISP);
fprintf(fp," dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
sqrt(off2),aewald,
special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
if (hippo) {
if (use_dewald) {
choose(DISP_LONG);
fprintf(fp," dispersion: cut %g aewald %g bsorder %d "
"FFT %d %d %d dspscale %g %g %g %g\n",
sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
} else {
choose(DISP);
fprintf(fp," dispersion: cut %g aewald %g dspscale %g %g %g %g\n",
sqrt(off2),aewald,
special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
}
}
if (use_ewald) {
@ -1068,15 +1081,21 @@ double PairAmoeba::init_one(int i, int j)
{
double cutoff = 0.0;
choose(VDWL);
cutoff = MAX(cutoff,sqrt(off2));
if (amoeba) {
choose(HAL);
cutoff = MAX(cutoff,sqrt(off2));
}
choose(REPULSE);
cutoff = MAX(cutoff,sqrt(off2));
if (hippo) {
choose(REPULSE);
cutoff = MAX(cutoff,sqrt(off2));
}
if (use_dewald) choose(DISP_LONG);
else choose(DISP);
cutoff = MAX(cutoff,sqrt(off2));
if (hippo) {
if (use_dewald) choose(DISP_LONG);
else choose(DISP);
cutoff = MAX(cutoff,sqrt(off2));
}
if (use_ewald) choose(MPOLE_LONG);
else choose(MPOLE);
@ -1086,8 +1105,10 @@ double PairAmoeba::init_one(int i, int j)
else choose(POLAR);
cutoff = MAX(cutoff,sqrt(off2));
choose(QFER);
cutoff = MAX(cutoff,sqrt(off2));
if (hippo) {
choose(QFER);
cutoff = MAX(cutoff,sqrt(off2));
}
return cutoff;
}
@ -1910,7 +1931,7 @@ void PairAmoeba::choose(int which)
// short-range only terms
if (which == VDWL) {
if (which == HAL) {
off = vdwcut;
cut = vdwtaper;
} else if (which == REPULSE) {