Merge pull request #526 from andeplane/vashishta_gpu (7227bc41) · Commits · 郑智淋 / lammps

doc/src/Section_errors.txt

+8 −0

Original line number	Diff line number	Diff line
		@@ -8890,6 +8890,14 @@ This is a requirement to use this potential. :dd

		See the newton command. This is a restriction to use this potential. :dd

		{Pair style vashishta/gpu requires atom IDs} :dt

		This is a requirement to use this potential. :dd

		{Pair style vashishta/gpu requires newton pair off} :dt

		See the newton command. This is a restriction to use this potential. :dd

		{Pair style tersoff/gpu requires atom IDs} :dt

		This is a requirement to use the tersoff/gpu potential. :dd

doc/src/pair_vashishta.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -7,6 +7,7 @@
		:line

		pair_style vashishta command :h3
		pair_style vashishta/gpu command :h3
		pair_style vashishta/omp command :h3
		pair_style vashishta/kk command :h3
		pair_style vashishta/table command :h3

lib/gpu/Makefile.linux.mixed

+0 −1

Original line number	Diff line number	Diff line
		@@ -8,7 +8,6 @@
		EXTRAMAKE = Makefile.lammps.standard

		CUDA_HOME = /usr/local/cuda
		CUDA_HOME = /home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37
		NVCC = nvcc

		# Kepler CUDA

lib/gpu/Nvidia.makefile

+14 −0

Original line number	Diff line number	Diff line
		@@ -63,6 +63,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
		$(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
		$(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
		$(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
		$(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
		$(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
		$(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
		$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
		@@ -117,6 +118,7 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
		$(OBJ_DIR)/lj_coul_debye.cubin $(OBJ_DIR)/lj_coul_debye_cubin.h \
		$(OBJ_DIR)/coul_dsf.cubin $(OBJ_DIR)/coul_dsf_cubin.h \
		$(OBJ_DIR)/sw.cubin $(OBJ_DIR)/sw_cubin.h \
		$(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta_cubin.h \
		$(OBJ_DIR)/beck.cubin $(OBJ_DIR)/beck_cubin.h \
		$(OBJ_DIR)/mie.cubin $(OBJ_DIR)/mie_cubin.h \
		$(OBJ_DIR)/soft.cubin $(OBJ_DIR)/soft_cubin.h \
		@@ -613,6 +615,18 @@ $(OBJ_DIR)/lal_coul_dsf.o: $(ALL_H) lal_coul_dsf.h lal_coul_dsf.cpp $(OBJ_DIR)/c
		$(OBJ_DIR)/lal_coul_dsf_ext.o: $(ALL_H) lal_coul_dsf.h lal_coul_dsf_ext.cpp lal_base_charge.h
		$(CUDR) -o $@ -c lal_coul_dsf_ext.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/vashishta.cubin: lal_vashishta.cu lal_precision.h lal_preprocessor.h
		$(CUDA) --cubin -DNV_KERNEL -o $@ lal_vashishta.cu

		$(OBJ_DIR)/vashishta_cubin.h: $(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta.cubin
		$(BIN2C) -c -n vashishta $(OBJ_DIR)/vashishta.cubin > $(OBJ_DIR)/vashishta_cubin.h

		$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp $(OBJ_DIR)/vashishta_cubin.h $(OBJ_DIR)/lal_base_three.o
		$(CUDR) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
		$(CUDR) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/sw.cubin: lal_sw.cu lal_precision.h lal_preprocessor.h
		$(CUDA) --cubin -DNV_KERNEL -o $@ lal_sw.cu

lib/gpu/Opencl.makefile

+11 −1

Original line number	Diff line number	Diff line
		@@ -52,6 +52,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
		$(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
		$(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
		$(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
		$(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
		$(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
		$(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
		$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
		@@ -92,7 +93,7 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
		$(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \
		$(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \
		$(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \
		$(OBJ_DIR)/lj_cubic_cl.h
		$(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h


		OCL_EXECS = $(BIN_DIR)/ocl_get_devices
		@@ -450,6 +451,15 @@ $(OBJ_DIR)/lal_sw.o: $(ALL_H) lal_sw.h lal_sw.cpp $(OBJ_DIR)/sw_cl.h $(OBJ_DIR)
		$(OBJ_DIR)/lal_sw_ext.o: $(ALL_H) lal_sw.h lal_sw_ext.cpp lal_base_three.h
		$(OCL) -o $@ -c lal_sw_ext.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/vashishta_cl.h: lal_vashishta.cu $(PRE1_H)
		$(BSH) ./geryon/file_to_cstr.sh vashishta $(PRE1_H) lal_vashishta.cu $(OBJ_DIR)/vashishta_cl.h;

		$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/lal_base_three.o
		$(OCL) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
		$(OCL) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)

		$(OBJ_DIR)/beck_cl.h: lal_beck.cu $(PRE1_H)
		$(BSH) ./geryon/file_to_cstr.sh beck $(PRE1_H) lal_beck.cu $(OBJ_DIR)/beck_cl.h;

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