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Thanks Ole,<br>
<br>
I've replaced my DFLAGS with the new ones:<br>
<br>
-D__MKL -D__FFTW3 -D__LIBXSMM -D__LIBINT -D__parallel
-D__SCALAPACK -D__HAS_ISO_C_BINDING -D__DBCSR_ACC -D__OFFLOAD_CUDA
-D__OFFLOAD_PROFILING -D__HAS_PATCHED_CUFFT_70 -D__COSMA
-D__ELPA_NVIDIA_GPU -D__LIBVORI -D__SPGLIB<br>
<br>
Unfortunately, I am still getting the same error. Could the order of
the CUDA DFLAGS elements be relevant?<br>
<br>
Regards<br>
<br>
<div class="moz-cite-prefix">On 26/10/2022 14:03, Ole Schütt wrote:<br>
</div>
<blockquote type="cite"
cite="mid:359554dc-fd75-466e-b155-2b14606e9ca9n@googlegroups.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div>Hi Luis,</div>
<div><br>
</div>
<div>the flags for GPU support have recently changed a bit:</div>
<div><br>
</div>
<div>
<a class="moz-txt-link-freetext" href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems">https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems</a></div>
<div><br>
</div>
<div> Try adding -D__OFFLOAD_CUDA<br>
</div>
<div><br>
</div>
<div>-Ole</div>
<br>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">On Wednesday, October 26,
2022 at 2:35:08 PM UTC+2 LC wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex;
border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="ltr">
<div dir="ltr">
<div>Hello,</div>
<div><br>
</div>
<div>I am trying to build CP2K 2022.2 for NVIDIA GPUs.
I've built ELPA with GPU support (no OpenMP, yes MPI),
and COSMA 2.5 with GPU support too. The error I am
getting is as follows:</div>
<div><br>
</div>
<div>mpifort -c -D__MKL -D__FFTW3 -D__LIBXSMM -D__LIBINT
-D__parallel -D__SCALAPACK -D__HAS_ISO_C_BINDING -D__ACC
-D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA
-D__OFFLOAD_PROFILING -D__HAS_PATCHED_CUFFT_70 -D__COSMA
-D__ELPA_NVIDIA_GPU -D__LIBVORI -D__SPGLIB -O3 -fopenmp
-ffree-form -ffree-line-length-none -ftree-vectorize
-funroll-loops -std=f2008
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include
-I/home/COSMA/include -I/home/libxsmm-1.17.0/include
-I/home/elpa-2021.11.002/include/elpa-2021.11.002/modules
-I/home/elpa-2021.11.002/include/elpa-2021.11.002/elpa
-I/home/elpa-2021.11.002/include/elpa-2021.11.002/src/helpers
-I/home/fftw-3.3.10/include
-I/home/libint-v2.6.0-cp2k-lmax-4/include
-I/cuda/cuda-11.2/include -m64
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include
-D__COMPILE_ARCH="\"nvidiaGPU\""
-D__COMPILE_REVISION="\"git:a95ec40\""
-D__DATA_DIR="\"/home/cp2k-2022.2/data\""
-D__SHORT_FILE__="\"xc/xc_input_constants.F\""
-I'/home/cp2k-2022.2/src/xc/'
-I'/home/cp2k-2022.2/obj/nvidiaGPU/psmp/exts/dbcsr'
xc_input_constants.F90 <br>
</div>
<div><br>
</div>
<div>/home/cp2k-2022.2/tools/build_utils/fypp -n
/home/cp2k-2022.2/src/shg_int/constants_operator.F
constants_operator.F90<br>
cmp: /home/cp2k-2022.2/obj/git-ref: No such file or
directory<br>
/home/cp2k-2022.2/src/pw/gpu/pw_gpu_kernels.h(22):
error: identifier "offloadStream_t" is undefined</div>
<div><br>
</div>
<div>and here you can see my arch file:</div>
<div><br>
</div>
<div><br>
</div>
<div>NVCC = ${CUDA_HOME}/bin/nvcc</div>
GPUVER = V100<br>
<br>
CXX = mpicxx<br>
CC = mpicc<br>
FC = mpifort<br>
LD = mpifort<br>
AR = ar -r<br>
<br>
OFFLOAD_CC = nvcc<br>
OFFLOAD_FLAGS = -O3 -g -w --std=c++11<br>
<br>
OPTFLAGS += -fopenmp -O3 -march=native<br>
<br>
DFLAGS += -D__MKL -D__FFTW3 -D__LIBXSMM -D__LIBINT \<br>
-D__parallel -D__SCALAPACK -D__HAS_ISO_C_BINDING<br>
<br>
DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA
-D__OFFLOAD_PROFILING<br>
DFLAGS += -D__HAS_PATCHED_CUFFT_70 -D__COSMA
-D__ELPA_NVIDIA_GPU <br>
<br>
DFLAGS+= -D__LIBVORI -D__SPGLIB<br>
<br>
# C++ flags<br>
CXXFLAGS = -O3 $(OPTFLAGS) -g -I${CUDA_HOME}/include
-std=c++11<br>
<br>
# NVIDIA <br>
NVFLAGS = $(DFLAGS) $(OPTFLAGS) -g -O3 -arch sm_70
-Xcompiler='-fopenmp' --std=c++11<br>
<br>
# Fortran flags<br>
FCFLAGS = $(DFLAGS) -O3 -fopenmp -ffree-form
-ffree-line-length-none<br>
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008<br>
INC_FLAGS = -I${MKLROOT}/include <br>
INC_FLAGS += -I$(COSMA)/include<br>
INC_FLAGS += -I$(LIBXSMM)/include <br>
INC_FLAGS += -I$(INCELPA)/modules -I$(INCELPA)/elpa
-I$(INCELPA)/src/helpers<br>
INC_FLAGS += -I$(LIBFFTW3)/include<br>
INC_FLAGS += -I$(LIBINT)/include<br>
INC_FLAGS += -I${CUDA_HOME}/include<br>
INC_FLAGS += -m64 -I${MKLROOT}/include<br>
<br>
# C++ flags<br>
CXXFLAGS += $(INC_FLAGS)<br>
<br>
FCFLAGS += $(INC_FLAGS)<br>
<br>
# C flags<br>
CFLAGS = $(DFLAGS) $(OPTFLAGS) $(INC_FLAGS)<br>
<br>
# Libraries<br>
LDFLAGS = $(FCFLAGS) <br>
LDFLAGS_C = $(FCFLAGS)<br>
<br>
# ELPA libs<br>
LIBS = $(LIBELPA)/lib/libelpa.a<br>
# Libvori lib<br>
LIBS += $(LIBVORI)/lib/libvori.a<br>
# LIBXSMM libs<br>
LIBS += -L$(LIBXSMM)/lib -lxsmmf -lxsmm -lxsmmext <br>
# LIBINT libs<br>
LIBS += -L$(LIBINT)/lib -lint2 -lstdc++<br>
# FFTW libs<br>
LIBS += -L$(LIBFFTW3)/lib -lfftw3 -lfftw3_threads<br>
#SPGLIB<br>
LIBS += -L$(LIBSPG)/lib64 -lsymspg<br>
#LIBXC<br>
LIBS += -L$(LIBXC)/lib -lxcf03 -lxc<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"># Scalapack libs<br>
LIBS += -L/usr/lib64<br>
<br>
LIBS += -L$(MKLROOT)/lib/intel64 -Wl,--start-group
-lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential
-lmkl_core -l<br>
mkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lz -ldl<br>
<br>
#COSMA<br>
LIBS += -L$(COSMA_LIB)/ -lcosma_prefixed_pxgemm -lcosma
-lcosta_prefixed_scalapack -lcosta<br>
<br>
#CUDA<br>
LIBS += -L${CUDA_HOME}/lib64 -lstdc++ -lcudart -lnvrtc
-lcuda -lcufft -lcublas -lnvToolsExt<br>
<br>
# Required due to memory leak that occurs if high
optimisations are used<br>
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F<br>
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
<div><br>
</div>
<div>Could anyone help me with this please?</div>
<div><br>
</div>
<div>Regards</div>
<div>LC<br>
</div>
</div>
</div>
</blockquote>
</div>
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