Merge pull request #1436 from rbberger/gpu_opencl_bugfixes (e08080ca) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+24 −2

Original line number	Diff line number	Diff line
		@@ -1370,7 +1370,15 @@ if(PKG_GPU)
		set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)

		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
		list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
		list(REMOVE_ITEM GPU_LIB_CU
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
		)

		foreach(GPU_KERNEL ${GPU_LIB_CU})
		get_filename_component(basename ${GPU_KERNEL} NAME_WE)
		@@ -1381,7 +1389,21 @@ if(PKG_GPU)

		GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
		GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
		list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)
		GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
		GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
		GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
		GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
		GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)

		list(APPEND GPU_LIB_SOURCES
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
		)

		add_library(gpu STATIC ${GPU_LIB_SOURCES})
		target_link_libraries(gpu ${OpenCL_LIBRARIES})

lib/gpu/lal_dpd.cu

+2 −2

Original line number	Diff line number	Diff line
		@@ -42,9 +42,9 @@ texture<int4,1> vel_tex;
		// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201.
		// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19

		#define LCGA 0x4beb5d59 // Full period 32 bit LCG
		#define LCGA 0x4beb5d59 /* Full period 32 bit LCG */
		#define LCGC 0x2600e1f7
		#define oWeylPeriod 0xda879add // Prime period 3666320093
		#define oWeylPeriod 0xda879add /* Prime period 3666320093 */
		#define oWeylOffset 0x8009d14b
		#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */

lib/gpu/lal_lj_cubic.cu

+3 −3

Original line number	Diff line number	Diff line
		@@ -27,9 +27,9 @@ texture<int4,1> pos_tex;
		// LJ quantities scaled by epsilon and rmin = sigma*2^1/6 (see src/pair_lj_cubic.h)

		#define _RT6TWO (numtyp)1.1224621
		#define _PHIS (numtyp)-0.7869823 // energy at s
		#define _DPHIDS (numtyp)2.6899009 // gradient at s
		#define _A3 (numtyp)27.93357 // cubic coefficient
		#define _PHIS (numtyp)-0.7869823 /* energy at s */
		#define _DPHIDS (numtyp)2.6899009 /* gradient at s */
		#define _A3 (numtyp)27.93357 /* cubic coefficient */

		__kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
		const __global numtyp4 *restrict lj1,

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