Hello Try with CC=nvc, nvcc is the cuda compiler Il 28 giu 2024 4:20 PM, [email protected] ha scritto: Hi all, I am new to QE. I am trying to install QE with GPU. I installed nvidia hpc_sdk v.24.5 for this on /opt/nvidia/hpc_sdk/Linux_x86_64/24.5 My gpu is Geforce RTX 3080 (Ampere architecture I suppose).
After successful (?) configure command, I made "make all" and I got following error. To me, it seems nvcc compiler doesn’t take '-gpu=cc80,cuda12.4' option. In fact, $ which nvcc /opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin/nvcc $ nvcc -gpu=cc80,cuda12.4 nvcc fatal : Unknown option '-gpu=cc80,cuda12.4' I might be wrong though. Any advice or help will be greatly apprecited. Thank you very much in advance. SJ $make all make[1]: Entering directory `/home/sjang/install/qe-7.3.1/UtilXlib' /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I. -c parallel_include.f90 /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I. -c util_param.f90 /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I. -c clib_wrappers.f90 /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I. -c nvtx_wrapper.f90 /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I. -c clocks_handler.f90 nvcc -O3 -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -gpu=cc80,cuda12.4 -acc -c cptimer.c nvcc fatal : Unknown option '-gpu=cc80,cuda12.4' make[1]: *** [cptimer.o] Error 1 make[1]: Leaving directory `/home/sjang/install/qe-7.3.1/UtilXlib' make: *** [libutil] Error 1 -------------------------------------------------------------------------------------------------- Before ‘make all’ command, this is my configure command and resulting log $echo $NVHPC_CUDA_HOME /opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4 $./configure F90=nvfortran MPIF90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 CC=nvcc CXX=nvc++ --with-cuda=$NVHPC_CUDA_HOME --prefix=$HOME/QE --with-cuda-cc=80 --with-cuda-runtime=12.4 …. …. all dependencies updated successfully checking build system type... x86_64-pc-linux-gnu checking ARCH... x86_64 checking setting AR... ... ar checking setting ARFLAGS... ... ruv checking whether the Fortran compiler works... yes checking for Fortran compiler default output file name... a.out checking for suffix of executables... checking whether we are cross compiling... no checking for suffix of object files... o checking whether we are using the GNU Fortran compiler... no checking whether /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin/nvfortran accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90... no checking whether we are using the GNU Fortran compiler... no checking whether accepts -g... no configure: WARNING: MPIF90 not found: using MPIF90 anyway checking version of /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90... nvfortran 24.5-1 configure: WARNING: Check whether user-supplied F90 is consistent with MPIF90 !!! setting F90... nvfortran setting MPIF90... /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 checking whether we are using the GNU C compiler... yes checking whether nvcc accepts -g... yes checking for nvcc option to accept ISO C89... none needed setting CC... nvcc setting CFLAGS... -O3 using F90... nvfortran setting FFLAGS... -fast setting F90FLAGS... -fast -Mcache_align -Mpreprocess -Mlarge_arrays setting FFLAGS_NOOPT... -O0 setting FFLAGS_NOMAIN... -Mnomain setting CPP... cpp setting CPPFLAGS... -P -traditional -Uvector setting LD... /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 setting LDFLAGS... checking whether Fortran compiler accepts -cuda -gpu=cuda12.4... yes checking whether make sets $(MAKE)... yes checking whether Fortran files must be preprocessed... no checking for library containing dgemm... -lmkl_intel_lp64 setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core checking FFT... checking MASS... checking for library containing mpi_init... none required checking for library containing pdgemr2d... no checking for library containing pdgemr2d... -lmkl_scalapack_lp64 checking ELPA... checking for Environ... not used checking if legacy plugins are enabled ... no checking for ranlib... ranlib checking for wget... wget -O setting WGET... wget -O checking for git... git setting DFLAGS... -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK setting IFLAGS... -I. -I$(TOPDIR)/include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include configure: creating ./config.status config.status: creating install/make_lapack.inc config.status: creating include/configure.h config.status: creating make.inc config.status: creating configure.msg config.status: creating install/make_wannier90.inc -------------------------------------------------------------------- ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. If a required library is not found, the local copy will be compiled. The following libraries have been found: BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS= Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success -------------------------------------------------------------------------------------------------- Here is my PATH info echo $PATH /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/mpi/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin:/home/sjang/software/xdrfile/bin:/home/sjang/software/plumed272_intel/bin:/usr/local/mpi/intel19/openmpi-3.1.6/bin:/home/sjang/software/GMX2021_plumed272_intel/bin:/home/sjang/vmd/bin:/home/sjang/software/packmol:/home/sjang/software/rosetta_src_2021.16.61629_bundle/main/source/bin:/home/sjang/g16/g16/bsd:/home/sjang/g16/g16:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/bin/intel64:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/bin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/bin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/bin:/usr/local/intel/debugger_2020/gdb/intel64/bin:/opt/rh/devtoolset-9/root/usr/bin:/usr/local/anaconda/3/2021.05/bin:/usr/local/anaconda/3/2021.05/condabin:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin:/usr/lib64/qt-3.3/bin:/usr/torque/sbin:/usr/torque/bin:/opt/pbs/sbin:/opt/pbs/bin:/usr/local/jspcmds:.:/home/my_uer_name:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/dell/srvadmin/bin -------------------------------------------------------------------------------------------------- Here is my LD_LIBRARY_PATH info echo $LD_LIBRARY_PATH /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/nvshmem/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/nccl/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/math_libs/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/math_libs:/usr/local/lib:/home/sjang/software/xdrfile/lib:/home/sjang/software/plumed272_intel/lib:/usr/local/mpi/intel19/openmpi-3.1.6/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/ipp/lib/intel64:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/tbb/lib/intel64/gcc4.8:/usr/local/intel/debugger_2020/python/intel64/lib:/usr/local/intel/debugger_2020/libipt/intel64/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.8:/opt/rh/devtoolset-9/root/usr/lib64:/opt/rh/devtoolset-9/root/usr/lib:/opt/rh/devtoolset-9/root/usr/lib64/dyninst:/opt/rh/devtoolset-9/root/usr/lib/dyninst:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/home/sjang/g16/gv/lib
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