mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-23 07:08:45 +08:00
93 lines
2.7 KiB
Nix
93 lines
2.7 KiB
Nix
{
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buildFHSEnv, writeScript, stdenvNoCC, substituteAll, symlinkJoin, src,
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config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
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nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, zlib, vtst
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}:
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let
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buildEnv = buildFHSEnv { name = "buildEnv"; targetPkgs = _: [ zlib ]; };
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buildScript = writeScript "build"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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make DEPS=1 -j$NIX_BUILD_CORES
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'';
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include = substituteAll
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{
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src = ./makefile.include;
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cudaCapabilities = builtins.concatStringsSep "," (builtins.map
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(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
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cudaCapabilities);
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inherit nvhpcArch;
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};
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vasp = stdenvNoCC.mkDerivation
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{
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name = "vasp-nvidia";
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inherit src;
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# patches = [ ../vtst.patch ];
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configurePhase =
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''
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cp ${include} makefile.include
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chmod +w makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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# cp -r ${vtst}/* src
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chmod -R +w src
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'';
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enableParallelBuilding = true;
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buildInputs = [ mkl hdf5 wannier90 ];
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nativeBuildInputs = [ gfortran rsync which ];
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MKLROOT = mkl;
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HDF5_ROOT = hdf5;
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WANNIER90_ROOT = wannier90;
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buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
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installPhase =
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''
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mkdir -p $out/bin
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for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
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mkdir $out/src
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ln -s ${src} $out/src/vasp
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ln -s ${vtst} $out/src/vtst
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'';
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dontFixup = true;
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requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
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};
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startScript = variant: writeScript "vasp-nvidia"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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# if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
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if [ -z "''${OMP_NUM_THREADS-}" ]; then
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if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
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OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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else
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OMP_NUM_THREADS=1
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fi
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fi
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export OMP_NUM_THREADS
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${
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if variant == "env" then ''exec "$@"''
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else
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''
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if [ -n "''${SLURM_JOB_ID-}" ]; then
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exec mpirun --bind-to none ${vasp}/bin/vasp-${variant}
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else
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exec mpirun -np 1 ${vasp}/bin/vasp-${variant}
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fi
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''
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}
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'';
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runEnv = variant: buildFHSEnv
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{
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name = "vasp-nvidia${if variant == "" then "" else "-${variant}"}";
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targetPkgs = _: [ zlib vasp ];
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runScript = startScript (if variant == "" then "std" else variant);
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};
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in symlinkJoin
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{
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name = "vasp-nvidia";
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paths = builtins.map (variant: runEnv variant) [ "" "env" "std" "gam" "ncl" ];
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}
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