updated gjf in fix_langevin (e0454ce5) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+11 −28

Original line number	Diff line number	Diff line
		@@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS lmp, int narg, char *arg) :
		// no need to set peratom_flag, b/c data is for internal use only

		if (gjfflag) {
		int mem = 6atom->nmaxsizeof(double);
		if (hsflag) mem += 3atom->nmaxsizeof(double);

		comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
		comm->maxexchange_fix += MAX(1000, mem);
		//int mem = 6atom->nmaxsizeof(double);
		//if (hsflag) mem += 3atom->nmaxsizeof(double);
		//
		//comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
		//comm->maxexchange_fix += MAX(1000, mem);

		nvalues = 3;
		grow_arrays(atom->nmax);
		@@ -230,7 +230,6 @@ FixLangevin::~FixLangevin()
		int FixLangevin::setmask()
		{
		int mask = 0;
		//if (gjfflag) mask \|= INITIAL_INTEGRATE;
		if (gjfflag) mask \|= POST_INTEGRATE;
		mask \|= POST_FORCE;
		mask \|= POST_FORCE_RESPA;
		@@ -319,35 +318,19 @@ void FixLangevin::setup(int vflag)
		post_force_respa(vflag,nlevels_respa-1,0);
		((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
		}
		if (gjfflag && hsflag) {
		if (gjfflag) {

		double dt = update->dt;

		// update v of atoms in group

		double ** v = atom->v;
		double *rmass = atom->rmass;
		int *type = atom->type;
		double **f = atom->f;
		int nlocal = atom->nlocal;
		if (igroup == atom->firstgroup) nlocal = atom->nfirst;

		double boltz = force->boltz;
		double mvv2e = force->mvv2e;
		double ftm2v = force->ftm2v;

		double gamma2;

		for (int i = 0; i < nlocal; i++) {
		if (rmass) {
		gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
		gamma2 = 1.0/sqrt(ratio[type[i]]) tsqrt;
		} else {
		gamma2 = gfactor2[type[i]] * tsqrt;
		}

		franprev[i][0] = gamma2*random->gaussian();
		franprev[i][1] = gamma2*random->gaussian();
		franprev[i][2] = gamma2*random->gaussian();
		f[i][0] = wildcard[i][0];
		f[i][1] = wildcard[i][1];
		f[i][2] = wildcard[i][2];
		wildcard[i][0] = v[i][0];
		wildcard[i][1] = v[i][1];
		wildcard[i][2] = v[i][2];

src/fix_langevin.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -65,7 +65,7 @@ class FixLangevin : public Fix {
		double **flangevin;
		double *tforce;
		double **franprev;
		double **lv; //lucas velocity or half-step velocity
		double **lv; //2GJ velocity or half-step velocity
		double **wildcard;

		int nvalues;

Admin message