diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index ae2cb4f2e57677021268dbebfc52bcb1b7ffde1b..e05d8308812467e0d38e22ef3bedab0a4af1d4f7 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -32,6 +32,7 @@ #include "random_mars.h" #include "memory.h" #include "error.h" +#include "group.h" using namespace LAMMPS_NS; @@ -71,6 +72,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; tally = 0; + zerosum = 0; int iarg = 7; while (iarg < narg) { @@ -88,6 +90,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) tally = 1; else error->all("Illegal fix langevin command"); iarg += 2; + } else if (strcmp(arg[iarg],"zerosum") == 0) { + if (iarg+2 > narg) error->all("Illegal fix langevin command"); + if (strcmp(arg[iarg+1],"no") == 0) zerosum = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) zerosum = 1; + else error->all("Illegal fix langevin command"); + iarg += 2; } else error->all("Illegal fix langevin command"); } @@ -204,7 +212,20 @@ void FixLangevin::post_force_no_tally() // computed on current nlocal atoms to remove bias // test v = 0 since some computes mask non-participating atoms via v = 0 // and added force has extra term not multiplied by v = 0 + // for ZEROSUM: + // Sum random force over all atoms in group + // Subtract sum/count from each atom in group + double fran[3],fsum[3],fsumall[3]; + fsum[0] = fsum[1] = fsum[2] = 0.0; + bigint count; + + if (zerosum) { + count = group->count(igroup); + if (count == 0) + error->all("Cannot zero Langevin force of 0 atoms"); + } + if (rmass) { double boltz = force->boltz; double dt = update->dt; @@ -218,9 +239,15 @@ void FixLangevin::post_force_no_tally() gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; - f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5); - f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5); - f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5); + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); + f[i][0] += gamma1*v[i][0] + fran[0]; + f[i][1] += gamma1*v[i][1] + fran[1]; + f[i][2] += gamma1*v[i][2] + fran[2]; + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; } } @@ -233,27 +260,42 @@ void FixLangevin::post_force_no_tally() gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; temperature->remove_bias(i,v[i]); + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); if (v[i][0] != 0.0) - f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5); + f[i][0] += gamma1*v[i][0] + fran[0]; if (v[i][1] != 0.0) - f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5); + f[i][1] += gamma1*v[i][1] + fran[1]; if (v[i][2] != 0.0) - f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5); + f[i][2] += gamma1*v[i][2] + fran[2]; + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; temperature->restore_bias(i,v[i]); } } } } else { + if (which == NOBIAS) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; - f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5); - f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5); - f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5); + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); + f[i][0] += gamma1*v[i][0] + fran[0]; + f[i][1] += gamma1*v[i][1] + fran[1]; + f[i][2] += gamma1*v[i][2] + fran[2]; + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; } + } } else if (which == BIAS) { @@ -263,17 +305,40 @@ void FixLangevin::post_force_no_tally() gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; temperature->remove_bias(i,v[i]); + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); if (v[i][0] != 0.0) - f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5); + f[i][0] += gamma1*v[i][0] + fran[0]; if (v[i][1] != 0.0) - f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5); + f[i][1] += gamma1*v[i][1] + fran[1]; if (v[i][2] != 0.0) - f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5); + f[i][2] += gamma1*v[i][2] + fran[2]; + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; temperature->restore_bias(i,v[i]); } } } } + + // Set total force to zero + + if (zerosum) { + MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world); + fsumall[0] /= count; + fsumall[1] /= count; + fsumall[2] /= count; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + f[i][0] -= fsumall[0]; + f[i][1] -= fsumall[1]; + f[i][2] -= fsumall[2]; + } + } + } + } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 595307936248579bf82afe62103b8190d76f4935..1aa3b15678fbe74444c7aa768bb561181c2cf8d4 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -41,7 +41,7 @@ class FixLangevin : public Fix { double memory_usage(); protected: - int which,tally; + int which,tally,zerosum; double t_start,t_stop,t_period; double *gfactor1,*gfactor2,*ratio; double energy,energy_onestep;