<div>Hi Luis,</div><div><br></div><div>the flags for GPU support have recently changed a bit:</div><div><br></div><div> https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems</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></div><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>
<p></p>
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