Conditional late computation added to rigid_nh and rigid_nh_small (cccd6c44) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid_nh.cpp

+4 −74

Original line number	Diff line number	Diff line
		@@ -620,87 +620,17 @@ void FixRigidNH::final_integrate()
		akin_t = akin_r = 0.0;
		}

		// sum over atoms to get force and torque on rigid body
		// late calculation of forces and torques (if requested)

		double **x = atom->x;
		double **f = atom->f;
		int nlocal = atom->nlocal;

		double xprd = domain->xprd;
		double yprd = domain->yprd;
		double zprd = domain->zprd;
		if (triclinic) {
		xy = domain->xy;
		xz = domain->xz;
		yz = domain->yz;
		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}

		int xbox,ybox,zbox;
		double xunwrap,yunwrap,zunwrap,dx,dy,dz;
		for (ibody = 0; ibody < nbody; ibody++)
		for (i = 0; i < 6; i++) sum[ibody][i] = 0.0;

		for (i = 0; i < nlocal; i++) {
		if (body[i] < 0) continue;
		ibody = body[i];

		sum[ibody][0] += f[i][0];
		sum[ibody][1] += f[i][1];
		sum[ibody][2] += f[i][2];

		xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
		ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
		zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;

		if (triclinic == 0) {
		xunwrap = x[i][0] + xbox*xprd;
		yunwrap = x[i][1] + ybox*yprd;
		zunwrap = x[i][2] + zbox*zprd;
		} else {
		xunwrap = x[i][0] + xboxxprd + yboxxy + zbox*xz;
		yunwrap = x[i][1] + yboxyprd + zboxyz;
		zunwrap = x[i][2] + zbox*zprd;
		}

		dx = xunwrap - xcm[ibody][0];
		dy = yunwrap - xcm[ibody][1];
		dz = zunwrap - xcm[ibody][2];

		sum[ibody][3] += dyf[i][2] - dzf[i][1];
		sum[ibody][4] += dzf[i][0] - dxf[i][2];
		sum[ibody][5] += dxf[i][1] - dyf[i][0];
		}

		// extended particles add their torque to torque of body

		if (extended) {
		double **torque_one = atom->torque;

		for (i = 0; i < nlocal; i++) {
		if (body[i] < 0) continue;
		ibody = body[i];

		if (eflags[i] & TORQUE) {
		sum[ibody][3] += torque_one[i][0];
		sum[ibody][4] += torque_one[i][1];
		sum[ibody][5] += torque_one[i][2];
		}
		}
		}

		MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);

		// update vcm and angmom
		// include Langevin thermostat forces
		// fflag,tflag = 0 for some dimensions in 2d

		for (ibody = 0; ibody < nbody; ibody++) {
		fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
		fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];
		fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];
		torque[ibody][0] = all[ibody][3] + langextra[ibody][3];
		torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
		torque[ibody][2] = all[ibody][5] + langextra[ibody][5];

		// update vcm by 1/2 step

src/RIGID/fix_rigid_nh_small.cpp

+4 −72

Original line number	Diff line number	Diff line
		@@ -643,79 +643,11 @@ void FixRigidNHSmall::final_integrate()
		scale_r = exp(-dtq (pdim * mtk_term2));
		}

		// sum over atoms to get force and torque on rigid body
		// late calculation of forces and torques (if requested)

		double **x = atom->x;
		double **f = atom->f;
		int nlocal = atom->nlocal;

		double dx,dy,dz;
		double unwrap[3];
		double xcm,fcm,*tcm;

		for (ibody = 0; ibody < nlocal_body+nghost_body; ibody++) {
		fcm = body[ibody].fcm;
		fcm[0] = fcm[1] = fcm[2] = 0.0;
		tcm = body[ibody].torque;
		tcm[0] = tcm[1] = tcm[2] = 0.0;
		}

		for (i = 0; i < nlocal; i++) {
		if (atom2body[i] < 0) continue;
		Body *b = &body[atom2body[i]];

		fcm = b->fcm;
		fcm[0] += f[i][0];
		fcm[1] += f[i][1];
		fcm[2] += f[i][2];

		domain->unmap(x[i],xcmimage[i],unwrap);
		xcm = b->xcm;
		dx = unwrap[0] - xcm[0];
		dy = unwrap[1] - xcm[1];
		dz = unwrap[2] - xcm[2];

		tcm = b->torque;
		tcm[0] += dyf[i][2] - dzf[i][1];
		tcm[1] += dzf[i][0] - dxf[i][2];
		tcm[2] += dxf[i][1] - dyf[i][0];
		}

		// extended particles add their torque to torque of body

		if (extended) {
		double **torque = atom->torque;

		for (i = 0; i < nlocal; i++) {
		if (atom2body[i] < 0) continue;

		if (eflags[i] & TORQUE) {
		tcm = body[atom2body[i]].torque;
		tcm[0] += torque[i][0];
		tcm[1] += torque[i][1];
		tcm[2] += torque[i][2];
		}
		}
		}

		// reverse communicate fcm, torque of all bodies

		commflag = FORCE_TORQUE;
		comm->reverse_comm_fix(this,6);

		// include Langevin thermostat forces and torques

		if (langflag) {
		for (int ibody = 0; ibody < nlocal_body; ibody++) {
		fcm = body[ibody].fcm;
		fcm[0] += langextra[ibody][0];
		fcm[1] += langextra[ibody][1];
		fcm[2] += langextra[ibody][2];
		tcm = body[ibody].torque;
		tcm[0] += langextra[ibody][3];
		tcm[1] += langextra[ibody][4];
		tcm[2] += langextra[ibody][5];
		}
		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}

		// update vcm and angmom

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