reduce warnings related to OpenMP with clang (d1bf4d57) · Commits · 郑智淋 / lammps

src/USER-OMP/fix_nh_asphere_omp.cpp

+8 −11

Changes for src/USER-OMP/fix_nh_asphere_omp.cpp: 8 added lines, 11 removed lines.
Original line number	Diff line number	Diff line
		@@ -77,15 +77,14 @@ void FixNHAsphereOMP::nve_v()
		const double * _noalias const rmass = atom->rmass;
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		// standard nve_v velocity update. for efficiency the loop is
		// merged with FixNHOMP instead of calling it for the COM update.

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		const double dtfm = dtf / rmass[i];
		v[i].x += dtfm*f[i].x;
		@@ -112,7 +111,6 @@ void FixNHAsphereOMP::nve_x()
		AtomVecEllipsoid::Bonus * _noalias const bonus = avec->bonus;
		const int * _noalias const ellipsoid = atom->ellipsoid;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		// set timestep here since dt may have changed or come via rRESPA

		@@ -124,9 +122,9 @@ void FixNHAsphereOMP::nve_x()
		// principal moments of inertia

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		double omega[3], inertia[3];

		@@ -162,13 +160,12 @@ void FixNHAsphereOMP::nh_v_temp()
		dbl3_t * _noalias const angmom = (dbl3_t *) atom->angmom[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		if (which == NOBIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		v[i].x *= factor_eta;
		v[i].y *= factor_eta;
		@@ -180,9 +177,9 @@ void FixNHAsphereOMP::nh_v_temp()
		}
		} else if (which == BIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		double buf[3];
		if (mask[i] & groupbit) {
		temperature->remove_bias_thr(i,&v[i].x,buf);

src/USER-OMP/fix_nh_omp.cpp

+18 −24

Changes for src/USER-OMP/fix_nh_omp.cpp: 18 added lines, 24 removed lines.
Original line number	Diff line number	Diff line
		@@ -56,11 +56,10 @@ void FixNHOMP::remap()

		if (allremap) domain->x2lamda(nlocal);
		else {
		int i;
		#if defined (_OPENMP)
		#pragma omp parallel for private(i) default(none) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & dilate_group_bit)
		domain->x2lamda(x[i],x[i]);
		}
		@@ -207,11 +206,10 @@ void FixNHOMP::remap()

		if (allremap) domain->lamda2x(nlocal);
		else {
		int i;
		#if defined (_OPENMP)
		#pragma omp parallel for private(i) default(none) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & dilate_group_bit)
		domain->lamda2x(x[i],x[i]);
		}
		@@ -234,13 +232,12 @@ void FixNHOMP::nh_v_press()
		dbl3_t * _noalias const v = (dbl3_t *) atom->v[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		if (which == NOBIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		v[i].x *= factor0;
		v[i].y *= factor1;
		@@ -256,9 +253,9 @@ void FixNHOMP::nh_v_press()
		}
		} else if (which == BIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		double buf[3];
		if (mask[i] & groupbit) {
		temperature->remove_bias_thr(i,&v[i].x,buf);
		@@ -288,14 +285,13 @@ void FixNHOMP::nve_v()
		const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		if (atom->rmass) {
		const double * _noalias const rmass = atom->rmass;
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		const double dtfm = dtf / rmass[i];
		v[i].x += dtfm*f[i].x;
		@@ -307,9 +303,9 @@ void FixNHOMP::nve_v()
		const double *_noalias const mass = atom->mass;
		const int * _noalias const type = atom->type;
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		const double dtfm = dtf / mass[type[i]];
		v[i].x += dtfm*f[i].x;
		@@ -330,14 +326,13 @@ void FixNHOMP::nve_x()
		const dbl3_t * _noalias const v = (dbl3_t *) atom->v[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		// x update by full step only for atoms in group

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		x[i].x += dtv * v[i].x;
		x[i].y += dtv * v[i].y;
		@@ -354,13 +349,12 @@ void FixNHOMP::nh_v_temp()
		dbl3_t * _noalias const v = (dbl3_t *) atom->v[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		if (which == NOBIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		v[i].x *= factor_eta;
		v[i].y *= factor_eta;
		@@ -369,9 +363,9 @@ void FixNHOMP::nh_v_temp()
		}
		} else if (which == BIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		double buf[3];
		if (mask[i] & groupbit) {
		temperature->remove_bias_thr(i,&v[i].x,buf);

src/USER-OMP/fix_nh_sphere_omp.cpp

+6 −8

Changes for src/USER-OMP/fix_nh_sphere_omp.cpp: 6 added lines, 8 removed lines.
Original line number	Diff line number	Diff line
		@@ -76,7 +76,6 @@ void FixNHSphereOMP::nve_v()
		const double dtfrotate = dtf / INERTIA;

		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		// standard nve_v velocity update. for efficiency the loop is
		// merged with FixNHOMP instead of calling it for the COM update.
		@@ -86,9 +85,9 @@ void FixNHSphereOMP::nve_v()
		// 4 cases depending on radius vs shape and rmass vs mass

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		const double dtfm = dtf / rmass[i];
		v[i].x += dtfm*f[i].x;
		@@ -113,13 +112,12 @@ void FixNHSphereOMP::nh_v_temp()
		dbl3_t * _noalias const omega = (dbl3_t *) atom->omega[0];
		const int * _noalias const mask = atom->mask;
		const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
		int i;

		if (which == NOBIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		v[i].x *= factor_eta;
		v[i].y *= factor_eta;
		@@ -131,9 +129,9 @@ void FixNHSphereOMP::nh_v_temp()
		}
		} else if (which == BIAS) {
		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(i) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		for (int i = 0; i < nlocal; i++) {
		double buf[3];
		if (mask[i] & groupbit) {
		temperature->remove_bias_thr(i,&v[i].x,buf);

src/USER-OMP/fix_qeq_reax_omp.cpp

+45 −45

Changes for src/USER-OMP/fix_qeq_reax_omp.cpp: 45 added lines, 45 removed lines.
Original line number	Diff line number	Diff line
		@@ -188,7 +188,7 @@ void FixQEqReaxOMP::compute_H()
		#pragma omp parallel default(shared)
		#endif
		{
		int i, j, ii, jj, mfill, jnum, flag;
		int mfill, jnum, flag;
		int *jlist;
		double dx, dy, dz, r_sqr;

		@@ -197,15 +197,15 @@ void FixQEqReaxOMP::compute_H()
		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif
		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		for (int ii = 0; ii < inum; ii++) {
		int i = ilist[ii];
		if (mask[i] & groupbit) {
		jlist = firstneigh[i];
		jnum = numneigh[i];
		mfill = H.firstnbr[i];

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		for (int jj = 0; jj < jnum; jj++) {
		int j = jlist[jj];

		dx = x[j][0] - x[i][0];
		dy = x[j][1] - x[i][1];
		@@ -450,13 +450,13 @@ void FixQEqReaxOMP::init_matvec()

		int FixQEqReaxOMP::CG( double b, double x)
		{
		int i, ii, imax;
		int i, imax;
		double alpha, beta, b_norm;
		double sig_old, sig_new;

		double my_buf[2], buf[2];

		int nn, jj;
		int nn;
		int *ilist;
		if (reaxc) {
		nn = reaxc->list->inum;
		@@ -476,16 +476,16 @@ int FixQEqReaxOMP::CG( double b, double x)
		tmp1 = tmp2 = 0.0;

		#if defined(_OPENMP)
		#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2)
		#pragma omp parallel for schedule(dynamic,50) reduction(+:tmp1,tmp2)
		#endif
		for (jj = 0; jj < nn; ++jj) {
		i = ilist[jj];
		if (atom->mask[i] & groupbit) {
		r[i] = b[i] - q[i];
		d[i] = r[i] * Hdia_inv[i]; //pre-condition
		for (int jj = 0; jj < nn; ++jj) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		r[ii] = b[ii] - q[ii];
		d[ii] = r[ii] * Hdia_inv[ii]; //pre-condition

		tmp1 += b[i] * b[i];
		tmp2 += r[i] * d[i];
		tmp1 += b[ii] * b[ii];
		tmp2 += r[ii] * d[ii];
		}
		}

		@@ -509,10 +509,10 @@ int FixQEqReaxOMP::CG( double b, double x)
		{

		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
		#pragma omp for schedule(dynamic,50) reduction(+:tmp1)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) tmp1 += d[ii] * q[ii];
		}

		@@ -529,10 +529,10 @@ int FixQEqReaxOMP::CG( double b, double x)

		#if defined(_OPENMP)
		#pragma omp barrier
		#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
		#pragma omp for schedule(dynamic,50) reduction(+:tmp1)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		x[ii] += alpha * d[ii];
		r[ii] -= alpha * q[ii];
		@@ -552,10 +552,10 @@ int FixQEqReaxOMP::CG( double b, double x)
		beta = sig_new / sig_old;

		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) private(ii)
		#pragma omp for schedule(dynamic,50)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) d[ii] = p[ii] + beta * d[ii];
		}
		}
		@@ -771,7 +771,7 @@ int FixQEqReaxOMP::dual_CG( double b1, double b2, double x1, double x2)

		double my_buf[4], buf[4];

		int nn, ii, jj;
		int nn;
		int *ilist;
		if (reaxc) {
		nn = reaxc->list->inum;
		@@ -791,20 +791,20 @@ int FixQEqReaxOMP::dual_CG( double b1, double b2, double x1, double x2)
		tmp1 = tmp2 = tmp3 = tmp4 = 0.0;

		#if defined(_OPENMP)
		#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2,tmp3,tmp4)
		#pragma omp parallel for schedule(dynamic,50) reduction(+:tmp1,tmp2,tmp3,tmp4)
		#endif
		for (jj = 0; jj < nn; ++jj) {
		i = ilist[jj];
		if (atom->mask[i] & groupbit) {
		int indxI = 2 * i;
		r[indxI ] = b1[i] - q[indxI ];
		r[indxI+1] = b2[i] - q[indxI+1];
		for (int jj = 0; jj < nn; ++jj) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		int indxI = 2 * ii;
		r[indxI ] = b1[ii] - q[indxI ];
		r[indxI+1] = b2[ii] - q[indxI+1];

		d[indxI ] = r[indxI ] * Hdia_inv[i]; //pre-condition
		d[indxI+1] = r[indxI+1] * Hdia_inv[i];
		d[indxI ] = r[indxI ] * Hdia_inv[ii]; //pre-condition
		d[indxI+1] = r[indxI+1] * Hdia_inv[ii];

		tmp1 += b1[i] * b1[i];
		tmp2 += b2[i] * b2[i];
		tmp1 += b1[ii] * b1[ii];
		tmp2 += b2[ii] * b2[ii];

		tmp3 += r[indxI ] * d[indxI ];
		tmp4 += r[indxI+1] * d[indxI+1];
		@@ -836,10 +836,10 @@ int FixQEqReaxOMP::dual_CG( double b1, double b2, double x1, double x2)
		{

		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
		#pragma omp for schedule(dynamic,50) reduction(+:tmp1,tmp2)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		int indxI = 2 * ii;
		tmp1 += d[indxI ] * q[indxI ];
		@@ -865,10 +865,10 @@ int FixQEqReaxOMP::dual_CG( double b1, double b2, double x1, double x2)

		#if defined(_OPENMP)
		#pragma omp barrier
		#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
		#pragma omp for schedule(dynamic,50) reduction(+:tmp1,tmp2)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		int indxI = 2 * ii;
		x1[ii] += alpha_s * d[indxI ];
		@@ -905,10 +905,10 @@ int FixQEqReaxOMP::dual_CG( double b1, double b2, double x1, double x2)
		beta_t = sig_new_t / sig_old_t;

		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) private(ii)
		#pragma omp for schedule(dynamic,50)
		#endif
		for (jj = 0; jj < nn; jj++) {
		ii = ilist[jj];
		for (int jj = 0; jj < nn; jj++) {
		int ii = ilist[jj];
		if (atom->mask[ii] & groupbit) {
		int indxI = 2 * ii;

src/USER-OMP/fix_rigid_nh_omp.cpp

+8 −12

Changes for src/USER-OMP/fix_rigid_nh_omp.cpp: 8 added lines, 12 removed lines.
Original line number	Diff line number	Diff line
		@@ -87,12 +87,11 @@ void FixRigidNHOMP::initial_integrate(int vflag)

		// update xcm, vcm, quat, conjqm and angmom
		double akt=0.0, akr=0.0;
		int ibody;

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(ibody) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
		#pragma omp parallel for default(none) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
		#endif
		for (ibody = 0; ibody < nbody; ibody++) {
		for (int ibody = 0; ibody < nbody; ibody++) {
		double mbody[3],tbody[3],fquat[4];
		const double dtf2 = dtf * 2.0;

		@@ -390,7 +389,6 @@ void FixRigidNHOMP::compute_forces_and_torques()

		void FixRigidNHOMP::final_integrate()
		{
		int ibody;
		double scale_t[3],scale_r;

		// compute scale variables
		@@ -422,9 +420,9 @@ void FixRigidNHOMP::final_integrate()
		const double dtf2 = dtf * 2.0;

		#if defined(_OPENMP)
		#pragma omp parallel for default(none) private(ibody) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
		#pragma omp parallel for default(none) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
		#endif
		for (ibody = 0; ibody < nbody; ibody++) {
		for (int ibody = 0; ibody < nbody; ibody++) {
		double mbody[3],tbody[3],fquat[4];

		// update vcm by 1/2 step
		@@ -542,11 +540,10 @@ void FixRigidNHOMP::remap()

		if (allremap) domain->x2lamda(nlocal);
		else {
		int i;
		#if defined (_OPENMP)
		#pragma omp parallel for private(i) default(none) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & dilate_group_bit)
		domain->x2lamda(x[i],x[i]);
		}
		@@ -575,11 +572,10 @@ void FixRigidNHOMP::remap()

		if (allremap) domain->lamda2x(nlocal);
		else {
		int i;
		#if defined (_OPENMP)
		#pragma omp parallel for private(i) default(none) schedule(static)
		#pragma omp parallel for default(none) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & dilate_group_bit)
		domain->lamda2x(x[i],x[i]);
		}

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