[CP2K-user] [CP2K:17938] Re: Errors building CP2K 2022.2 for GPU Inbox

[Luis Cebamanos]

Thanks Ole,

I've replaced my DFLAGS  with the new ones:

  -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

Unfortunately, I am still getting the same error. Could the order of the 
CUDA DFLAGS elements be relevant?

Regards

On 26/10/2022 14:03, Ole Schütt wrote:
> Hi Luis,
>
> the flags for GPU support have recently changed a bit:
>
> https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
>
>  Try adding -D__OFFLOAD_CUDA
>
> -Ole
>
> On Wednesday, October 26, 2022 at 2:35:08 PM UTC+2 LC wrote:
>
>     Hello,
>
>     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:
>
>     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
>
>     /home/cp2k-2022.2/tools/build_utils/fypp -n
>     /home/cp2k-2022.2/src/shg_int/constants_operator.F
>     constants_operator.F90
>     cmp: /home/cp2k-2022.2/obj/git-ref: No such file or directory
>     /home/cp2k-2022.2/src/pw/gpu/pw_gpu_kernels.h(22): error:
>     identifier "offloadStream_t" is undefined
>
>     and here you can see my arch file:
>
>
>     NVCC     = ${CUDA_HOME}/bin/nvcc
>     GPUVER   = V100
>
>     CXX      = mpicxx
>     CC       = mpicc
>     FC       = mpifort
>     LD       = mpifort
>     AR       = ar -r
>
>     OFFLOAD_CC = nvcc
>     OFFLOAD_FLAGS = -O3 -g -w --std=c++11
>
>     OPTFLAGS += -fopenmp -O3 -march=native
>
>     DFLAGS   += -D__MKL -D__FFTW3 -D__LIBXSMM  -D__LIBINT \
>       -D__parallel -D__SCALAPACK -D__HAS_ISO_C_BINDING
>
>     DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA
>     -D__OFFLOAD_PROFILING
>     DFLAGS += -D__HAS_PATCHED_CUFFT_70 -D__COSMA -D__ELPA_NVIDIA_GPU
>
>     DFLAGS+= -D__LIBVORI -D__SPGLIB
>
>     # C++ flags
>     CXXFLAGS = -O3 $(OPTFLAGS) -g -I${CUDA_HOME}/include -std=c++11
>
>     # NVIDIA
>     NVFLAGS  = $(DFLAGS) $(OPTFLAGS) -g -O3 -arch sm_70
>     -Xcompiler='-fopenmp' --std=c++11
>
>     # Fortran flags
>     FCFLAGS  = $(DFLAGS) -O3 -fopenmp -ffree-form -ffree-line-length-none
>     FCFLAGS    += -ftree-vectorize -funroll-loops -std=f2008
>     INC_FLAGS    = -I${MKLROOT}/include
>     INC_FLAGS    += -I$(COSMA)/include
>     INC_FLAGS    += -I$(LIBXSMM)/include
>     INC_FLAGS    += -I$(INCELPA)/modules -I$(INCELPA)/elpa
>     -I$(INCELPA)/src/helpers
>     INC_FLAGS    += -I$(LIBFFTW3)/include
>     INC_FLAGS    += -I$(LIBINT)/include
>     INC_FLAGS    += -I${CUDA_HOME}/include
>     INC_FLAGS    += -m64 -I${MKLROOT}/include
>
>     # C++ flags
>     CXXFLAGS += $(INC_FLAGS)
>
>     FCFLAGS +=  $(INC_FLAGS)
>
>     # C flags
>     CFLAGS   = $(DFLAGS) $(OPTFLAGS) $(INC_FLAGS)
>
>     # Libraries
>     LDFLAGS  = $(FCFLAGS)
>     LDFLAGS_C = $(FCFLAGS)
>
>     # ELPA libs
>     LIBS     = $(LIBELPA)/lib/libelpa.a
>     # Libvori lib
>     LIBS     += $(LIBVORI)/lib/libvori.a
>     # LIBXSMM libs
>     LIBS    += -L$(LIBXSMM)/lib -lxsmmf -lxsmm -lxsmmext
>     # LIBINT libs
>     LIBS    += -L$(LIBINT)/lib -lint2 -lstdc++
>     # FFTW libs
>     LIBS    += -L$(LIBFFTW3)/lib -lfftw3 -lfftw3_threads
>     #SPGLIB
>     LIBS    += -L$(LIBSPG)/lib64 -lsymspg
>     #LIBXC
>     LIBS += -L$(LIBXC)/lib -lxcf03 -lxc
>
>     # Scalapack libs
>     LIBS    += -L/usr/lib64
>
>     LIBS    += -L$(MKLROOT)/lib/intel64 -Wl,--start-group
>     -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -l
>     mkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lz -ldl
>
>     #COSMA
>     LIBS    += -L$(COSMA_LIB)/ -lcosma_prefixed_pxgemm -lcosma
>     -lcosta_prefixed_scalapack -lcosta
>
>     #CUDA
>     LIBS   += -L${CUDA_HOME}/lib64 -lstdc++ -lcudart -lnvrtc -lcuda
>     -lcufft -lcublas -lnvToolsExt
>
>     # Required due to memory leak that occurs if high optimisations
>     are used
>     mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
>     $(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
>
>     Could anyone help me with this please?
>
>     Regards
>     LC
>
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