cleaned up src files (8078ac38) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+22 −14

Original line number	Diff line number	Diff line
		@@ -240,7 +240,8 @@ void FixLangevin::init()
		error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");

		if (gjfflag && zeroflag && tallyflag)
		error->warning(FLERR,"Fix langevin gjf zero and tally were all set");
		error->warning(FLERR,
		"Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed");
		// check variable

		if (tstr) {
		@@ -283,9 +284,14 @@ void FixLangevin::init()
		if (!atom->rmass) {
		for (int i = 1; i <= atom->ntypes; i++) {
		gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
		if (gjfflag)
		gfactor2[i] = sqrt(atom->mass[i]) *
		sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
		force->ftm2v;
		else
		gfactor2[i] = sqrt(atom->mass[i]) *
		sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
		force->ftm2v;
		gfactor1[i] *= 1.0/ratio[i];
		gfactor2[i] *= 1.0/sqrt(ratio[i]);
		}
		@@ -674,7 +680,10 @@ void FixLangevin::post_force_templated()
		if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
		if (Tp_RMASS) {
		gamma1 = -rmass[i] / t_period / ftm2v;
		if (gjfflag)
		gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
		else
		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;
		} else {
		@@ -682,18 +691,17 @@ void FixLangevin::post_force_templated()
		gamma2 = gfactor2[type[i]] * tsqrt;
		}

		if (!gjfflag) {
		fran[0] = gamma2 * random->uniform();
		fran[1] = gamma2 * random->uniform();
		fran[2] = gamma2 * random->uniform();
		} else {
		if (gjfflag) {
		fran[0] = gamma2 * random->gaussian();
		fran[1] = gamma2 * random->gaussian();
		fran[2] = gamma2 * random->gaussian();
		} else {
		fran[0] = gamma2 * random->uniform();
		fran[1] = gamma2 * random->uniform();
		fran[2] = gamma2 * random->uniform();
		}

		if (Tp_BIAS) {
		double b[3] = {0.0,0.0,0.0};
		temperature->remove_bias(i,v[i]);
		fdrag[0] = gamma1*v[i][0];
		fdrag[1] = gamma1*v[i][1];
		@@ -703,9 +711,9 @@ void FixLangevin::post_force_templated()
		if (v[i][2] == 0.0) fran[2] = 0.0;
		temperature->restore_bias(i,v[i]);
		} else {
		fdrag[0] = gamma1v[i][0];// - gjffac(dtf / mass[type[i]])gamma1franprev[i][0];
		fdrag[1] = gamma1v[i][1];// - gjffac(dtf / mass[type[i]])gamma1franprev[i][1];
		fdrag[2] = gamma1v[i][2];// - gjffac(dtf / mass[type[i]])gamma1franprev[i][2];
		fdrag[0] = gamma1*v[i][0];
		fdrag[1] = gamma1*v[i][1];
		fdrag[2] = gamma1*v[i][2];
		}

		if (Tp_GJF) {

src/fix_langevin.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -67,8 +67,7 @@ class FixLangevin : public Fix {
		double **franprev;
		double **lv; //2GJ velocity or half-step velocity
		double **wildcard;
		double **bias;
		double cm[3];
		double **bias; //Bias velocity

		int nvalues;

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