{ buildFHSEnv, writeScript, stdenvNoCC, substituteAll, symlinkJoin, writeTextDir, src, config, oneapiArch ? config.oneapiArch or "SSE3", oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib, vtst }: let buildEnv = buildFHSEnv { name = "buildEnv"; # make "module load mpi" success targetPkgs = _: [ zlib (writeTextDir "etc/release" "") gccFull ]; }; buildScript = writeScript "build" '' . ${lmod}/share/lmod/lmod/init/bash module use ${oneapi}/share/intel/modulefiles module load tbb compiler-rt oclfpga # dependencies module load mpi mkl compiler make DEPS=1 -j$NIX_BUILD_CORES ''; include = substituteAll { src = ./makefile.include; inherit oneapiArch; }; gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; }; vasp = stdenvNoCC.mkDerivation { name = "vasp-intel"; inherit src; patches = [ ../vtst.patch ]; configurePhase = '' cp ${include} makefile.include chmod +w makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F cp -r ${vtst}/* src chmod -R +w src ''; nativeBuildInputs = [ rsync which ]; HDF5_ROOT = hdf5; WANNIER90_ROOT = wannier90; buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}"; installPhase = '' mkdir -p $out/bin for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done ''; dontFixup = true; requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" ]; }; startScript = variant: writeScript "vasp-intel" '' . ${lmod}/share/lmod/lmod/init/bash module use ${oneapi}/share/intel/modulefiles module load tbb compiler-rt oclfpga # dependencies module load mpi mkl compiler # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1 if [ -z "''${OMP_NUM_THREADS-}" ]; then if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK else OMP_NUM_THREADS=1 fi fi export OMP_NUM_THREADS # if I_MPI_PIN_PROCESSOR_LIST is not set, set it to allcores if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ]; then I_MPI_PIN_PROCESSOR_LIST=allcores fi export I_MPI_PIN_PROCESSOR_LIST # set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set export I_MPI_PIN=''${I_MPI_PIN-yes} export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp} export I_MPI_DEBUG=''${I_MPI_DEBUG-4} # fork to bootstrap, do not use srun, causing it could not find proper ld export I_MPI_HYDRA_BOOTSTRAP=''${I_MPI_HYDRA_BOOTSTRAP-fork} # set OMP_STACKSIZE if not set export OMP_STACKSIZE=''${OMP_STACKSIZE-512M} ${ if variant == "env" then ''exec "$@"'' else '' if [ -n "''${SLURM_JOB_ID-}" ]; then exec mpirun -n $SLURM_NTASKS ${vasp}/bin/vasp-${variant} else exec mpirun -n 1 ${vasp}/bin/vasp-${variant} fi '' } ''; runEnv = variant: buildFHSEnv { name = "vasp-intel${if variant == "" then "" else "-${variant}"}"; targetPkgs = _: [ zlib vasp (writeTextDir "etc/release" "") gccFull ]; runScript = startScript (if variant == "" then "std" else variant); }; in symlinkJoin { name = "vasp-intel"; paths = builtins.map (variant: runEnv variant) [ "" "env" "std" "gam" "ncl" ]; }