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This commit is contained in:
Axel Kohlmeyer
2024-01-21 10:01:12 -05:00
parent aedc061c45
commit 5ece2139e8
21 changed files with 34 additions and 34 deletions
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4
lib/gpu/Makefile.cuda
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@ -134,11 +134,11 @@ $(OBJ_DIR)/scan_app.cu_o: cudpp_mini/scan_app.cu
$(GPU_LIB): $(OBJS) $(CUDPP) $(GPU_LIB): $(OBJS) $(CUDPP)
$(AR) -crusv $(GPU_LIB) $(OBJS) $(CUDPP) $(AR) -crusv $(GPU_LIB) $(OBJS) $(CUDPP)
@cp $(EXTRAMAKE) Makefile.lammps @cp $(EXTRAMAKE) Makefile.lammps
# test app for querying device info # test app for querying device info
$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H) $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda $(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda
clean: clean:
-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo

4
lib/gpu/Makefile.cuda_mps
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@ -133,11 +133,11 @@ $(OBJ_DIR)/scan_app.cu_o: cudpp_mini/scan_app.cu
$(GPU_LIB): $(OBJS) $(CUDPP) $(GPU_LIB): $(OBJS) $(CUDPP)
$(AR) -crusv $(GPU_LIB) $(OBJS) $(CUDPP) $(AR) -crusv $(GPU_LIB) $(OBJS) $(CUDPP)
@cp $(EXTRAMAKE) Makefile.lammps @cp $(EXTRAMAKE) Makefile.lammps
# test app for querying device info # test app for querying device info
$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H) $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda $(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda
clean: clean:
-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo

4
lib/gpu/Makefile.hip
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@ -98,10 +98,10 @@ HIP_GPU_OPTS += $(HIP_OPTS) -I./
ifeq (spirv,$(HIP_PLATFORM)) ifeq (spirv,$(HIP_PLATFORM))
HIP_HOST_OPTS += -fPIC HIP_HOST_OPTS += -fPIC
HIP_GPU_CC = $(HIP_PATH)/bin/hipcc -c HIP_GPU_CC = $(HIP_PATH)/bin/hipcc -c
HIP_GPU_OPTS_S = HIP_GPU_OPTS_S =
HIP_GPU_OPTS_E = HIP_GPU_OPTS_E =
HIP_KERNEL_SUFFIX = .cpp HIP_KERNEL_SUFFIX = .cpp
HIP_LIBS_TARGET = HIP_LIBS_TARGET =
export HCC_AMDGPU_TARGET := $(HIP_ARCH) export HCC_AMDGPU_TARGET := $(HIP_ARCH)
else ifeq (clang,$(HIP_COMPILER)) else ifeq (clang,$(HIP_COMPILER))
HIP_HOST_OPTS += -fPIC HIP_HOST_OPTS += -fPIC

2
lib/gpu/Makefile.lammps.mac_ocl
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@ -2,4 +2,4 @@
gpu_SYSINC = -DFFT_SINGLE gpu_SYSINC = -DFFT_SINGLE
gpu_SYSLIB = -framework OpenCL gpu_SYSLIB = -framework OpenCL
gpu_SYSPATH = gpu_SYSPATH =

2
lib/gpu/Makefile.lammps.mingw-cross
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@ -2,5 +2,5 @@
# settings for OpenCL builds # settings for OpenCL builds
gpu_SYSINC = gpu_SYSINC =
gpu_SYSLIB = -Wl,--enable-stdcall-fixup -L../../tools/mingw-cross$(LIBOBJDIR) -Wl,-Bdynamic,-lOpenCL,-Bstatic gpu_SYSLIB = -Wl,--enable-stdcall-fixup -L../../tools/mingw-cross$(LIBOBJDIR) -Wl,-Bdynamic,-lOpenCL,-Bstatic
gpu_SYSPATH = gpu_SYSPATH =

2
lib/gpu/Makefile.lammps.opencl
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@ -2,4 +2,4 @@
gpu_SYSINC = gpu_SYSINC =
gpu_SYSLIB = -lOpenCL gpu_SYSLIB = -lOpenCL
gpu_SYSPATH = gpu_SYSPATH =

2
lib/gpu/Makefile.linux
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Linux Makefile for CUDA # Generic Linux Makefile for CUDA
# - Change CUDA_ARCH for your GPU # - Change CUDA_ARCH for your GPU
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

2
lib/gpu/Makefile.linux_multi
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Linux Makefile for CUDA complied for multiple compute capabilities # Generic Linux Makefile for CUDA complied for multiple compute capabilities
# - Add your GPU to CUDA_CODE # - Add your GPU to CUDA_CODE
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

4
lib/gpu/Makefile.linux_opencl
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Linux Makefile for OpenCL - Mixed precision # Generic Linux Makefile for OpenCL - Mixed precision
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */
@ -11,7 +11,7 @@ EXTRAMAKE = Makefile.lammps.opencl
LMP_INC = -DLAMMPS_SMALLBIG LMP_INC = -DLAMMPS_SMALLBIG
OCL_INC = OCL_INC =
OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
OCL_LINK = -lOpenCL OCL_LINK = -lOpenCL
OCL_PREC = -D_SINGLE_DOUBLE OCL_PREC = -D_SINGLE_DOUBLE

2
lib/gpu/Makefile.mac_opencl
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE # Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

2
lib/gpu/Makefile.mac_opencl_mpi
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE # Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

2
lib/gpu/Makefile.oneapi
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Linux Makefile for Intel oneAPI - Mixed precision # Linux Makefile for Intel oneAPI - Mixed precision
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

2
lib/gpu/Makefile.oneapi_prof
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Linux Makefile for Intel oneAPI - Mixed precision (with timing enabled) # Linux Makefile for Intel oneAPI - Mixed precision (with timing enabled)
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

2
lib/gpu/Makefile.serial
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@ -1,4 +1,4 @@
# /* ---------------------------------------------------------------------- # /* ----------------------------------------------------------------------
# Generic Linux Makefile for CUDA without MPI libraries # Generic Linux Makefile for CUDA without MPI libraries
# - Change CUDA_ARCH for your GPU # - Change CUDA_ARCH for your GPU
# ------------------------------------------------------------------------- */ # ------------------------------------------------------------------------- */

4
lib/gpu/Nvidia.makefile
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@ -11,7 +11,7 @@ HOST_H = lal_answer.h lal_atom.h lal_balance.h lal_base_atomic.h lal_base_amoeba
lal_base_charge.h lal_base_dipole.h lal_base_dpd.h \ lal_base_charge.h lal_base_dipole.h lal_base_dpd.h \
lal_base_ellipsoid.h lal_base_three.h lal_device.h lal_neighbor.h \ lal_base_ellipsoid.h lal_base_three.h lal_device.h lal_neighbor.h \
lal_neighbor_shared.h lal_pre_ocl_config.h $(NVD_H) lal_neighbor_shared.h lal_pre_ocl_config.h $(NVD_H)
# Source files # Source files
SRCS := $(wildcard ./lal_*.cpp) SRCS := $(wildcard ./lal_*.cpp)
OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o)) OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o))
@ -127,7 +127,7 @@ $(GPU_LIB): $(OBJS) $(CUDPP)
# test app for querying device info # test app for querying device info
$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H) $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda $(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda
clean: clean:
-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.cubin *.linkinfo -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.cubin *.linkinfo

2
lib/gpu/Nvidia.makefile_multi
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@ -89,7 +89,7 @@ $(GPU_LIB): $(OBJS) $(CUDPP)
# test app for querying device info # test app for querying device info
$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H) $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda $(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda
clean: clean:
-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo

2
lib/gpu/geryon/ocl_memory.h
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@ -108,7 +108,7 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n,
return UCL_MEMORY_ERROR; return UCL_MEMORY_ERROR;
*mat.host_ptr() = (typename mat_type::data_type*) *mat.host_ptr() = (typename mat_type::data_type*)
clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE, clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE,
map_perm,0,n,0,NULL,NULL,NULL); map_perm,0,n,0,NULL,NULL,NULL);
mat.cq()=cm.cq(); mat.cq()=cm.cq();
CL_SAFE_CALL(clRetainCommandQueue(mat.cq())); CL_SAFE_CALL(clRetainCommandQueue(mat.cq()));

10
lib/gpu/lal_edpd.cu
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@ -324,8 +324,8 @@ __kernel void k_edpd(const __global numtyp4 *restrict x_,
f.z+=delz*force; f.z+=delz*force;
// heat transfer // heat transfer
if (r < coeff2w) { if (r < coeff2w) {
numtyp wrT = (numtyp)1.0 - r/coeff2w; numtyp wrT = (numtyp)1.0 - r/coeff2w;
wrT = MAX((numtyp)0.0,MIN((numtyp)1.0,wrT)); wrT = MAX((numtyp)0.0,MIN((numtyp)1.0,wrT));
wrT = ucl_pow(wrT, (numtyp)0.5*coeff2z); // powerT[itype][jtype] wrT = ucl_pow(wrT, (numtyp)0.5*coeff2z); // powerT[itype][jtype]
@ -565,7 +565,7 @@ __kernel void k_edpd_fast(const __global numtyp4 *restrict x_,
// heat transfer // heat transfer
if (r < coeff2w) { if (r < coeff2w) {
numtyp wrT = (numtyp)1.0 - r/coeff2w; numtyp wrT = (numtyp)1.0 - r/coeff2w;
wrT = MAX((numtyp)0.0,MIN((numtyp)1.0,wrT)); wrT = MAX((numtyp)0.0,MIN((numtyp)1.0,wrT));
wrT = ucl_pow(wrT, (numtyp)0.5*coeff2z); // powerT[itype][jtype] wrT = ucl_pow(wrT, (numtyp)0.5*coeff2z); // powerT[itype][jtype]
@ -579,10 +579,10 @@ __kernel void k_edpd_fast(const __global numtyp4 *restrict x_,
factor += kcx*T_pow.x + kcy*T_pow.y + kcz*T_pow.z + kcw*T_pow.w; factor += kcx*T_pow.x + kcy*T_pow.y + kcz*T_pow.z + kcw*T_pow.w;
kappaT *= factor; kappaT *= factor;
} }
numtyp kij = cvi*cvj*kappaT * T_ij*T_ij; numtyp kij = cvi*cvj*kappaT * T_ij*T_ij;
numtyp alphaij = ucl_sqrt((numtyp)2.0*kboltz*kij); numtyp alphaij = ucl_sqrt((numtyp)2.0*kboltz*kij);
numtyp dQc = kij * wrT*wrT * (Tj - Ti )/(Ti*Tj); numtyp dQc = kij * wrT*wrT * (Tj - Ti )/(Ti*Tj);
numtyp dQd = wr*wr*( GammaIJ * vijeij*vijeij - SigmaIJ*SigmaIJ/mass_itype ) - SigmaIJ * wr *vijeij *randnum; numtyp dQd = wr*wr*( GammaIJ * vijeij*vijeij - SigmaIJ*SigmaIJ/mass_itype ) - SigmaIJ * wr *vijeij *randnum;
dQd /= (cvi+cvj); dQd /= (cvi+cvj);

2
lib/gpu/lal_sph_heatconduction.cu
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@ -238,7 +238,7 @@ __kernel void k_sph_heatconduction_fast(const __global numtyp4 *restrict x_,
// Lucy Kernel, 2d // Lucy Kernel, 2d
wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq; wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq;
} }
// total thermal energy increment // total thermal energy increment
numtyp D = coeffx; // alpha[itype][jtype] diffusion coefficient numtyp D = coeffx; // alpha[itype][jtype] diffusion coefficient
numtyp deltaE = (numtyp)2.0 * mass_itype * mass_jtype / (mass_itype + mass_jtype); numtyp deltaE = (numtyp)2.0 * mass_itype * mass_jtype / (mass_itype + mass_jtype);

4
lib/gpu/lal_sph_lj.cu
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@ -362,7 +362,7 @@ __kernel void k_sph_lj_fast(const __global numtyp4 *restrict x_,
// Lucy Kernel, 2d // Lucy Kernel, 2d
wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq; wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq;
} }
// function call to LJ EOS // function call to LJ EOS
numtyp fcj[2]; numtyp fcj[2];
LJEOS2(rhoj, esphj, cvj, fcj); LJEOS2(rhoj, esphj, cvj, fcj);
@ -404,7 +404,7 @@ __kernel void k_sph_lj_fast(const __global numtyp4 *restrict x_,
drhoEacc.y += deltaE; drhoEacc.y += deltaE;
if (EVFLAG && eflag) { if (EVFLAG && eflag) {
numtyp e = (numtyp)0; numtyp e = (numtyp)0;
energy+=e; energy+=e;
} }
if (EVFLAG && vflag) { if (EVFLAG && vflag) {

8
lib/gpu/lal_sph_taitwater.cu
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@ -145,9 +145,9 @@ __kernel void k_sph_taitwater(const __global numtyp4 *restrict x_,
// Lucy Kernel, 2d // Lucy Kernel, 2d
wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq; wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq;
} }
// compute pressure of atom j with Tait EOS // compute pressure of atom j with Tait EOS
numtyp tmp = rhoj / rho0_jtype; numtyp tmp = rhoj / rho0_jtype;
numtyp fj = tmp * tmp * tmp; numtyp fj = tmp * tmp * tmp;
fj = B_jtype * (fj * fj * tmp - (numtyp)1.0); fj = B_jtype * (fj * fj * tmp - (numtyp)1.0);
@ -321,7 +321,7 @@ __kernel void k_sph_taitwater_fast(const __global numtyp4 *restrict x_,
wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq; wfd = (numtyp)-19.098593171027440292 * wfd * wfd * ihsq * ihsq * ihsq;
} }
// compute pressure of atom j with Tait EOS // compute pressure of atom j with Tait EOS
numtyp tmp = rhoj / rho0_jtype; numtyp tmp = rhoj / rho0_jtype;
numtyp fj = tmp * tmp * tmp; numtyp fj = tmp * tmp * tmp;
fj = B_jtype * (fj * fj * tmp - (numtyp)1.0); fj = B_jtype * (fj * fj * tmp - (numtyp)1.0);
@ -356,7 +356,7 @@ __kernel void k_sph_taitwater_fast(const __global numtyp4 *restrict x_,
drhoEacc.y += deltaE; drhoEacc.y += deltaE;
if (EVFLAG && eflag) { if (EVFLAG && eflag) {
numtyp e = (numtyp)0; numtyp e = (numtyp)0;
energy+=e; energy+=e;
} }
if (EVFLAG && vflag) { if (EVFLAG && vflag) {