Merge pull request #679 from stanmoore1/kk_reax_comm (a9b7ff11) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+9 −8

Original line number	Diff line number	Diff line
		@@ -63,6 +63,7 @@ FixQEqReaxKokkos(LAMMPS lmp, int narg, char *arg) :

		nmax = nmax = m_cap = 0;
		allocated_flag = 0;
		nprev = 4;
		}

		/* ---------------------------------------------------------------------- */
		@@ -158,15 +159,15 @@ void FixQEqReaxKokkos<DeviceType>::init_hist()
		{
		int i,j;

		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,5);
		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,nprev);
		d_s_hist = k_s_hist.template view<DeviceType>();
		h_s_hist = k_s_hist.h_view;
		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,5);
		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,nprev);
		d_t_hist = k_t_hist.template view<DeviceType>();
		h_t_hist = k_t_hist.h_view;

		for( i = 0; i < atom->nmax; i++ )
		for( j = 0; j < 5; j++ )
		for( j = 0; j < nprev; j++ )
		k_s_hist.h_view(i,j) = k_t_hist.h_view(i,j) = 0.0;

		k_s_hist.template modify<LMPHostType>();
		@@ -334,11 +335,11 @@ void FixQEqReaxKokkos<DeviceType>::allocate_array()
		d_d = k_d.template view<DeviceType>();
		h_d = k_d.h_view;

		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,5);
		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,nprev);
		d_s_hist = k_s_hist.template view<DeviceType>();
		h_s_hist = k_s_hist.h_view;

		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,5);
		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,nprev);
		d_t_hist = k_t_hist.template view<DeviceType>();
		h_t_hist = k_t_hist.h_view;
		}
		@@ -368,7 +369,7 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
		d_o[i] = 0.0;
		d_r[i] = 0.0;
		d_d[i] = 0.0;
		//for( int j = 0; j < 5; j++ )
		//for( int j = 0; j < nprev; j++ )
		//d_s_hist(i,j) = d_t_hist(i,j) = 0.0;
		}

		@@ -1087,7 +1088,7 @@ void FixQEqReaxKokkos<DeviceType>::calculate_q_item(int ii) const
		if (mask[i] & groupbit) {
		q(i) = d_s[i] - delta * d_t[i];

		for (int k = 4; k > 0; --k) {
		for (int k = nprev-1; k > 0; --k) {
		d_s_hist(i,k) = d_s_hist(i,k-1);
		d_t_hist(i,k) = d_t_hist(i,k-1);
		}
		@@ -1173,7 +1174,7 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
		{
		double bytes;

		bytes = atom->nmax52 * sizeof(F_FLOAT); // s_hist & t_hist
		bytes = atom->nmaxnprev2 * sizeof(F_FLOAT); // s_hist & t_hist
		bytes += atom->nmax8 sizeof(F_FLOAT); // storage
		bytes += n_cap2 sizeof(int); // matrix...
		bytes += m_cap * sizeof(int);

src/KOKKOS/pair_reaxc_kokkos.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -131,6 +131,8 @@ template<class DeviceType>
		void PairReaxCKokkos<DeviceType>::init_style()
		{
		PairReaxC::init_style();
		if (fix_reax) modify->delete_fix("REAXC"); // not needed in the Kokkos version
		fix_reax = NULL;

		// irequest = neigh request made by parent class

		@@ -555,8 +557,8 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables()

		ntypes = atom->ntypes;

		for( i = 0; i < ntypes; ++i ) {
		for( j = i; j < ntypes; ++j )
		for( i = 0; i <= ntypes; ++i ) {
		for( j = i; j <= ntypes; ++j )
		if( LR[i][j].n ) {
		sfree( LR[i][j].y, "LR[i,j].y" );
		sfree( LR[i][j].H, "LR[i,j].H" );

src/USER-OMP/fix_qeq_reax_omp.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -703,7 +703,7 @@ void FixQEqReaxOMP::calculate_Q()
		q[i] = s[i] - u * t[i];

		// backup s & t
		for (int k = 4; k > 0; --k) {
		for (int k = nprev-1; k > 0; --k) {
		s_hist[i][k] = s_hist[i][k-1];
		t_hist[i][k] = t_hist[i][k-1];
		}

src/USER-REAXC/fix_qeq_reax.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -95,7 +95,7 @@ FixQEqReax::FixQEqReax(LAMMPS lmp, int narg, char *arg) :
		pack_flag = 0;
		s = NULL;
		t = NULL;
		nprev = 5;
		nprev = 4;

		Hdia_inv = NULL;
		b_s = NULL;
		@@ -817,7 +817,7 @@ void FixQEqReax::calculate_Q()
		q[i] = s[i] - u * t[i];

		/* backup s & t */
		for (k = 4; k > 0; --k) {
		for (k = nprev-1; k > 0; --k) {
		s_hist[i][k] = s_hist[i][k-1];
		t_hist[i][k] = t_hist[i][k-1];
		}

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