Merge pull request #362 from ibaned/warnings2 (dc34a326) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_coul_long_kokkos.h

+2 −0

Original line number	Original line	Diff line number	Diff line
	@@ -45,7 +45,9 @@ class PairCoulLongKokkos : public PairCoulLong {
	double init_one(int, int);		double init_one(int, int);

	struct params_coul{		struct params_coul{
			KOKKOS_INLINE_FUNCTION
	params_coul(){cut_coulsq=0;};		params_coul(){cut_coulsq=0;};
			KOKKOS_INLINE_FUNCTION
	params_coul(int i){cut_coulsq=0;};		params_coul(int i){cut_coulsq=0;};
	F_FLOAT cut_coulsq;		F_FLOAT cut_coulsq;
	};		};

src/KOKKOS/pppm_kokkos.cpp

+5 −24

Original line number	Original line	Diff line number	Diff line
	@@ -374,7 +374,6 @@ void PPPMKokkos<DeviceType>::setup()
	error->all(FLERR,"Incorrect boundaries with slab PPPM");		error->all(FLERR,"Incorrect boundaries with slab PPPM");
	}		}

	int i,j,k,n;
	double *prd;		double *prd;

	// volume-dependent factors		// volume-dependent factors
	@@ -417,10 +416,6 @@ void PPPMKokkos<DeviceType>::setup()
	DeviceType::fence();		DeviceType::fence();
	copymode = 0;		copymode = 0;

	// virial coefficients

	double sqk,vterm;

	// merge three outer loops into one for better threading		// merge three outer loops into one for better threading

	numz_fft = nzhi_fft-nzlo_fft + 1;		numz_fft = nzhi_fft-nzlo_fft + 1;
	@@ -615,7 +610,7 @@ void PPPMKokkos<DeviceType>::setup_grid()
	template<class DeviceType>		template<class DeviceType>
	void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)		void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
	{		{
	int i,j;		int i;

	// set energy/virial flags		// set energy/virial flags
	// invoke allocate_peratom() if needed for first time		// invoke allocate_peratom() if needed for first time
	@@ -974,7 +969,6 @@ void PPPMKokkos<DeviceType>::set_grid_global()
	// fluid-occupied volume used to estimate real-space error		// fluid-occupied volume used to estimate real-space error
	// zprd used rather than zprd_slab		// zprd used rather than zprd_slab

	double h;
	bigint natoms = atomKK->natoms;		bigint natoms = atomKK->natoms;

	if (!gewaldflag) {		if (!gewaldflag) {
	@@ -1636,9 +1630,6 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_particle_map, const int &i) cons
	template<class DeviceType>		template<class DeviceType>
	void PPPMKokkos<DeviceType>::make_rho()		void PPPMKokkos<DeviceType>::make_rho()
	{		{
	int l,m,n,nx,ny,nz,mx,my,mz;
	FFT_SCALAR dx,dy,dz,x0,y0,z0;

	// clear 3d density array		// clear 3d density array

	//memset(&(density_brick(nzlo_out,nylo_out,nxlo_out)),0,		//memset(&(density_brick(nzlo_out,nylo_out,nxlo_out)),0,
	@@ -1845,8 +1836,7 @@ void PPPMKokkos<DeviceType>::poisson()
	template<class DeviceType>		template<class DeviceType>
	void PPPMKokkos<DeviceType>::poisson_ik()		void PPPMKokkos<DeviceType>::poisson_ik()
	{		{
	int i,j,k,n;		int j;
	double eng;

	// transform charge density (r -> k)		// transform charge density (r -> k)

	@@ -1877,7 +1867,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
	for (j = 0; j < 6; j++) virial[j] += ev.v[j];		for (j = 0; j < 6; j++) virial[j] += ev.v[j];
	energy += ev.ecoul;		energy += ev.ecoul;
	} else {		} else {
	n = 0;
	copymode = 1;		copymode = 1;
	Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);
	DeviceType::fence();		DeviceType::fence();
	@@ -2214,8 +2203,6 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic6, const int
	template<class DeviceType>		template<class DeviceType>
	void PPPMKokkos<DeviceType>::poisson_peratom()		void PPPMKokkos<DeviceType>::poisson_peratom()
	{		{
	int i,j,k,n;

	// merge three outer loops into one for better threading		// merge three outer loops into one for better threading

	numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;		numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;
	@@ -2567,22 +2554,17 @@ KOKKOS_INLINE_FUNCTION
	void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_ik, const int &i) const		void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_ik, const int &i) const
	{		{
	int l,m,n,nx,ny,nz,mx,my,mz;		int l,m,n,nx,ny,nz,mx,my,mz;
	FFT_SCALAR dx,dy,dz,x0,y0,z0;		FFT_SCALAR x0,y0,z0;
	FFT_SCALAR ekx,eky,ekz;		FFT_SCALAR ekx,eky,ekz;

	nx = d_part2grid(i,0);		nx = d_part2grid(i,0);
	ny = d_part2grid(i,1);		ny = d_part2grid(i,1);
	nz = d_part2grid(i,2);		nz = d_part2grid(i,2);
	dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
	dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
	dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;

	nz -= nzlo_out;		nz -= nzlo_out;
	ny -= nylo_out;		ny -= nylo_out;
	nx -= nxlo_out;		nx -= nxlo_out;

	//compute_rho1d(i,dx,dy,dz); // hasn't changed from make_rho

	ekx = eky = ekz = ZEROF;		ekx = eky = ekz = ZEROF;
	for (n = nlower; n <= nupper; n++) {		for (n = nlower; n <= nupper; n++) {
	mz = n+nz;		mz = n+nz;
	@@ -2842,8 +2824,8 @@ void PPPMKokkos<DeviceType>::unpack_reverse_kokkos(int flag, Kokkos::DualView<FF
	d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());		d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
	d_buf = k_buf.view<DeviceType>();		d_buf = k_buf.view<DeviceType>();

	int nx = (nxhi_out-nxlo_out+1);		nx = (nxhi_out-nxlo_out+1);
	int ny = (nyhi_out-nylo_out+1);		ny = (nyhi_out-nylo_out+1);

	copymode = 1;		copymode = 1;
	Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);
	@@ -3012,7 +2994,6 @@ void PPPMKokkos<DeviceType>::slabcorr()

	// sum local contributions to get global dipole moment		// sum local contributions to get global dipole moment

	dipole_all;
	MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);		MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);

	// need to make non-neutral systems and/or		// need to make non-neutral systems and/or

src/KSPACE/fft3d.cpp

+41 −29

Original line number	Original line	Diff line number	Diff line
	@@ -67,7 +67,10 @@
	void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)		void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)
	{		{
	int i,total,length,offset,num;		int i,total,length,offset,num;
	FFT_SCALAR norm, *out_ptr;		FFT_SCALAR norm;
			#if defined(FFT_FFTW3)
			FFT_SCALAR *out_ptr;
			#endif
	FFT_DATA data,copy;		FFT_DATA data,copy;

	// system specific constants		// system specific constants
	@@ -296,7 +299,9 @@ void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)
	if (flag == 1 && plan->scaled) {		if (flag == 1 && plan->scaled) {
	norm = plan->norm;		norm = plan->norm;
	num = plan->normnum;		num = plan->normnum;
			#if defined(FFT_FFTW3)
	out_ptr = (FFT_SCALAR *)out;		out_ptr = (FFT_SCALAR *)out;
			#endif
	for (i = 0; i < num; i++) {		for (i = 0; i < num; i++) {
	#if defined(FFT_FFTW3)		#if defined(FFT_FFTW3)
	(out_ptr++) = norm;		(out_ptr++) = norm;
	@@ -361,13 +366,12 @@ struct fft_plan_3d *fft_3d_create_plan(
	{		{
	struct fft_plan_3d *plan;		struct fft_plan_3d *plan;
	int me,nprocs;		int me,nprocs;
	int i,num,flag,remapflag,fftflag;		int flag,remapflag;
	int first_ilo,first_ihi,first_jlo,first_jhi,first_klo,first_khi;		int first_ilo,first_ihi,first_jlo,first_jhi,first_klo,first_khi;
	int second_ilo,second_ihi,second_jlo,second_jhi,second_klo,second_khi;		int second_ilo,second_ihi,second_jlo,second_jhi,second_klo,second_khi;
	int third_ilo,third_ihi,third_jlo,third_jhi,third_klo,third_khi;		int third_ilo,third_ihi,third_jlo,third_jhi,third_klo,third_khi;
	int out_size,first_size,second_size,third_size,copy_size,scratch_size;		int out_size,first_size,second_size,third_size,copy_size,scratch_size;
	int np1,np2,ip1,ip2;		int np1,np2,ip1,ip2;
	int list[50];

	// system specific variables		// system specific variables

	@@ -690,6 +694,9 @@ struct fft_plan_3d *fft_3d_create_plan(

	flag = 0;		flag = 0;

			int i,num,fftflag;
			int list[50];

	num = 0;		num = 0;
	factor(nfast,&num,list);		factor(nfast,&num,list);
	for (i = 0; i < num; i++)		for (i = 0; i < num; i++)
	@@ -1086,8 +1093,11 @@ void bifactor(int n, int factor1, int factor2)

	void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)		void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	{		{
	int i,total,length,offset,num;		int i,num;
	FFT_SCALAR norm, *data_ptr;		FFT_SCALAR norm;
			#if defined(FFT_FFTW3)
			FFT_SCALAR *data_ptr;
			#endif

	// system specific constants		// system specific constants

	@@ -1132,20 +1142,20 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	// data is just an array of 0.0		// data is just an array of 0.0

	#ifdef FFT_SGI		#ifdef FFT_SGI
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(flag,length1,&data[offset],1,plan->coeff1);		FFT_1D(flag,length1,&data[offset],1,plan->coeff1);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(flag,length2,&data[offset],1,plan->coeff2);		FFT_1D(flag,length2,&data[offset],1,plan->coeff2);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(flag,length3,&data[offset],1,plan->coeff3);		FFT_1D(flag,length3,&data[offset],1,plan->coeff3);
	#elif defined(FFT_SCSL)		#elif defined(FFT_SCSL)
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(flag,length1,scalef,&data[offset],&data[offset],plan->coeff1,		FFT_1D(flag,length1,scalef,&data[offset],&data[offset],plan->coeff1,
	plan->work1,&isys);		plan->work1,&isys);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(flag,length2,scalef,&data[offset],&data[offset],plan->coeff2,		FFT_1D(flag,length2,scalef,&data[offset],&data[offset],plan->coeff2,
	plan->work2,&isys);		plan->work2,&isys);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(flag,length3,scalef,&data[offset],&data[offset],plan->coeff3,		FFT_1D(flag,length3,scalef,&data[offset],&data[offset],plan->coeff3,
	plan->work3,&isys);		plan->work3,&isys);
	#elif defined(FFT_ACML)		#elif defined(FFT_ACML)
	@@ -1157,11 +1167,11 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	num=total3/length3;		num=total3/length3;
	FFT_1D(&flag,&num,&length3,data,plan->coeff3,&info);		FFT_1D(&flag,&num,&length3,data,plan->coeff3,&info);
	#elif defined(FFT_INTEL)		#elif defined(FFT_INTEL)
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(&data[offset],&length1,&flag,plan->coeff1);		FFT_1D(&data[offset],&length1,&flag,plan->coeff1);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(&data[offset],&length2,&flag,plan->coeff2);		FFT_1D(&data[offset],&length2,&flag,plan->coeff2);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(&data[offset],&length3,&flag,plan->coeff3);		FFT_1D(&data[offset],&length3,&flag,plan->coeff3);
	#elif defined(FFT_MKL)		#elif defined(FFT_MKL)
	if (flag == -1) {		if (flag == -1) {
	@@ -1175,28 +1185,28 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	}		}
	#elif defined(FFT_DEC)		#elif defined(FFT_DEC)
	if (flag == -1) {		if (flag == -1) {
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length1,&one);		FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length1,&one);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length2,&one);		FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length2,&one);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length3,&one);		FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length3,&one);
	} else {		} else {
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length1,&one);		FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length1,&one);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length2,&one);		FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length2,&one);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length3,&one);		FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length3,&one);
	}		}
	#elif defined(FFT_T3E)		#elif defined(FFT_T3E)
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	FFT_1D(&flag,&length1,&scalef,&data[offset],&data[offset],plan->coeff1,		FFT_1D(&flag,&length1,&scalef,&data[offset],&data[offset],plan->coeff1,
	plan->work1,&isys);		plan->work1,&isys);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	FFT_1D(&flag,&length2,&scalef,&data[offset],&data[offset],plan->coeff2,		FFT_1D(&flag,&length2,&scalef,&data[offset],&data[offset],plan->coeff2,
	plan->work2,&isys);		plan->work2,&isys);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	FFT_1D(&flag,&length3,&scalef,&data[offset],&data[offset],plan->coeff3,		FFT_1D(&flag,&length3,&scalef,&data[offset],&data[offset],plan->coeff3,
	plan->work3,&isys);		plan->work3,&isys);
	#elif defined(FFT_FFTW2)		#elif defined(FFT_FFTW2)
	@@ -1228,18 +1238,18 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	FFTW_API(execute_dft)(theplan,data,data);		FFTW_API(execute_dft)(theplan,data,data);
	#else		#else
	if (flag == -1) {		if (flag == -1) {
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	kiss_fft(plan->cfg_fast_forward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_fast_forward,&data[offset],&data[offset]);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	kiss_fft(plan->cfg_mid_forward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_mid_forward,&data[offset],&data[offset]);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	kiss_fft(plan->cfg_slow_forward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_slow_forward,&data[offset],&data[offset]);
	} else {		} else {
	for (offset = 0; offset < total1; offset += length1)		for (int offset = 0; offset < total1; offset += length1)
	kiss_fft(plan->cfg_fast_backward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_fast_backward,&data[offset],&data[offset]);
	for (offset = 0; offset < total2; offset += length2)		for (int offset = 0; offset < total2; offset += length2)
	kiss_fft(plan->cfg_mid_backward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_mid_backward,&data[offset],&data[offset]);
	for (offset = 0; offset < total3; offset += length3)		for (int offset = 0; offset < total3; offset += length3)
	kiss_fft(plan->cfg_slow_backward,&data[offset],&data[offset]);		kiss_fft(plan->cfg_slow_backward,&data[offset],&data[offset]);
	}		}
	#endif		#endif
	@@ -1251,7 +1261,9 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
	if (flag == 1 && plan->scaled) {		if (flag == 1 && plan->scaled) {
	norm = plan->norm;		norm = plan->norm;
	num = MIN(plan->normnum,nsize);		num = MIN(plan->normnum,nsize);
			#if defined(FFT_FFTW3)
	data_ptr = (FFT_SCALAR *)data;		data_ptr = (FFT_SCALAR *)data;
			#endif
	for (i = 0; i < num; i++) {		for (i = 0; i < num; i++) {
	#if defined(FFT_FFTW3)		#if defined(FFT_FFTW3)
	(data_ptr++) = norm;		(data_ptr++) = norm;

src/MOLECULE/fix_cmap.cpp

+4 −7

Original line number	Original line	Diff line number	Diff line
	@@ -230,7 +230,7 @@ void FixCMAP::min_setup(int vflag)

	void FixCMAP::pre_neighbor()		void FixCMAP::pre_neighbor()
	{		{
	int i,m,itype,atom1,atom2,atom3,atom4,atom5;		int i,m,atom1,atom2,atom3,atom4,atom5;

	// guesstimate initial length of local crossterm list		// guesstimate initial length of local crossterm list
	// if ncmap was not set (due to read_restart, no read_data),		// if ncmap was not set (due to read_restart, no read_data),
	@@ -842,7 +842,7 @@ void FixCMAP::set_map_derivatives(double map, double d1yo, double **d2yo,
	// use the bicubic spline to calculate the derivatives		// use the bicubic spline to calculate the derivatives

	int i, j, k, ii, jj, xm, p;		int i, j, k, ii, jj, xm, p;
	double phi, psi, y, d1y, d2y, d12y, tyyk,tdyk;		double phi, psi, d1y, d2y, d12y, tyyk,tdyk;
	double tmp_y, tmp_dy, tmp_ddy, tmap, *tddmap;		double tmp_y, tmp_dy, tmp_ddy, tmap, *tddmap;
	int ix;		int ix;
	double a,b,a1,b1,a2,b2;		double a,b,a1,b1,a2,b2;
	@@ -850,7 +850,6 @@ void FixCMAP::set_map_derivatives(double map, double d1yo, double **d2yo,
	xm = CMAPDIM/2;		xm = CMAPDIM/2;
	p = CMAPDIM;		p = CMAPDIM;

	y = 0.;
	d1y = 0.;		d1y = 0.;
	d2y = 0.;		d2y = 0.;
	d12y = 0.;		d12y = 0.;
	@@ -907,8 +906,6 @@ void FixCMAP::set_map_derivatives(double map, double d1yo, double **d2yo,
	b1 = bbb-b;		b1 = bbb-b;
	a2 = 3.0aa-1.0;		a2 = 3.0aa-1.0;
	b2 = 3.0bb-1.0;		b2 = 3.0bb-1.0;
	y = atmp_y[ix]+btmp_y[ix+1]+
	(a1tmp_ddy[ix]+b1tmp_ddy[ix+1])(CMAPDXCMAPDX)/6.0;
	d1y = (tmp_y[ix+1]-tmp_y[ix])/CMAPDX-		d1y = (tmp_y[ix+1]-tmp_y[ix])/CMAPDX-
	a2/6.0CMAPDXtmp_ddy[ix]+b2/6.0CMAPDXtmp_ddy[ix+1];		a2/6.0CMAPDXtmp_ddy[ix]+b2/6.0CMAPDXtmp_ddy[ix+1];
	spline(tmp_dy,tmp_ddy,CMAPDIM+xm+xm);		spline(tmp_dy,tmp_ddy,CMAPDIM+xm+xm);
	@@ -1015,8 +1012,8 @@ void FixCMAP::bc_interpol(double x1, double x2, int low1, int low2, double *gs,
	// gradients and cross-derivatives		// gradients and cross-derivatives
	// calculate the interpolated value of the point of interest (POI)		// calculate the interpolated value of the point of interest (POI)

	int i, p=12;		int i;
	double t, u, fac, gs1l, gs2l, gs1u, gs2u;		double t, u, gs1l, gs2l;

	// set the interpolation coefficients		// set the interpolation coefficients

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