Merge branch 'master' into write-bonus-data (ee10b200) · 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;

+10 −0

Original line number	Diff line number	Diff line
		@@ -22,9 +22,13 @@
		#include "tbb/scalable_allocator.h"
		#else
		#include <cstring>
		#if defined(__APPLE__)
		#include <malloc/malloc.h>
		#else
		#include <malloc.h>
		#endif
		#endif
		#endif

		#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
		#define LAMMPS_MEMALIGN 64
		@@ -84,7 +88,13 @@ void Memory::srealloc(void ptr, bigint nbytes, const char *name)
		if (offset) {
		void *optr = ptr;
		ptr = smalloc(nbytes, name);
		#if defined(__APPLE__)
		memcpy(ptr, optr, MIN(nbytes,malloc_size(optr)));
		#elif defined(_WIN32) \|\| defined(__MINGW32__)
		memcpy(ptr, optr, MIN(nbytes,_msize(optr)));
		#else
		memcpy(ptr, optr, MIN(nbytes,malloc_usable_size(optr)));
		#endif
		free(optr);
		}
		#else