Merge pull request #2236 from stanmoore1/kk_qeq_nevery (dff2e93e) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+8 −1

Original line number	Diff line number	Diff line
		@@ -123,6 +123,8 @@ void FixQEqReaxKokkos<DeviceType>::init()

		init_shielding_k();
		init_hist();

		last_allocate = -1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -216,8 +218,10 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)

		// get max number of neighbor

		if (!allocated_flag \|\| update->ntimestep == neighbor->lastcall)
		if (!allocated_flag \|\| last_allocate < neighbor->lastcall) {
		allocate_matrix();
		last_allocate = update->ntimestep;
		}

		// compute_H

		@@ -1504,6 +1508,9 @@ int FixQEqReaxKokkos<DeviceType>::pack_exchange(int i, double *buf)
		template<class DeviceType>
		int FixQEqReaxKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
		{
		k_s_hist.template sync<LMPHostType>();
		k_t_hist.template sync<LMPHostType>();

		for (int m = 0; m < nprev; m++) s_hist[nlocal][m] = buf[m];
		for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m];

+1 −1

Original line number	Diff line number	Diff line
		@@ -152,7 +152,7 @@ class FixQEqReaxKokkos : public FixQEqReax {

		private:
		int inum,ignum;
		int allocated_flag;
		int allocated_flag, last_allocate;
		int need_dup;

		typename AT::t_int_scalar d_mfill_offset;