2024-02-21 16:14:39 +08:00
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{
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2024-03-23 21:29:58 +08:00
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
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2024-04-03 11:42:21 +08:00
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config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
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2024-03-23 21:29:58 +08:00
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nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, zlib
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2024-02-21 16:14:39 +08:00
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}:
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2024-02-21 15:27:39 +08:00
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let
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2024-02-27 12:47:15 +08:00
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sources = import ../source.nix { inherit requireFile; };
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2024-02-24 15:43:38 +08:00
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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2024-03-23 13:27:10 +08:00
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targetPkgs = _: [ zlib ];
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2024-02-20 18:22:38 +08:00
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};
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2024-02-21 15:27:39 +08:00
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buildScript = writeScript "build"
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2024-02-20 18:22:38 +08:00
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''
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2024-02-23 18:29:19 +08:00
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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2024-02-20 18:22:38 +08:00
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module load nvhpc
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mkdir -p bin
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2024-02-21 15:27:39 +08:00
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make DEPS=1 -j$NIX_BUILD_CORES
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2024-02-20 18:22:38 +08:00
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'';
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2024-02-24 15:43:38 +08:00
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include = version: substituteAll
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2024-02-21 16:14:39 +08:00
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{
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2024-02-24 15:43:38 +08:00
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src = ./makefile.include-${version};
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2024-02-21 16:14:39 +08:00
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cudaCapabilities = builtins.concatStringsSep "," (builtins.map
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(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
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cudaCapabilities);
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inherit nvhpcArch;
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};
|
2024-02-24 15:43:38 +08:00
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vasp = version: stdenvNoCC.mkDerivation rec
|
2024-02-21 15:27:39 +08:00
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{
|
2024-03-10 11:38:13 +08:00
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pname = "vasp-nvidia";
|
2024-02-24 15:43:38 +08:00
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inherit version;
|
2024-02-27 12:47:15 +08:00
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src = sources.${version};
|
2024-02-24 18:57:48 +08:00
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configurePhase =
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''
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cp ${include version} makefile.include
|
2024-02-25 15:34:35 +08:00
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
|
2024-02-24 18:57:48 +08:00
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'';
|
2024-02-21 15:27:39 +08:00
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enableParallelBuilding = true;
|
2024-02-24 15:58:48 +08:00
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buildInputs = [ mkl hdf5 wannier90 ];
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nativeBuildInputs = [ gfortran rsync which ];
|
2024-03-12 15:16:54 +08:00
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MKLROOT = mkl;
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HDF5_ROOT = hdf5;
|
2024-03-10 14:01:32 +08:00
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WANNIER90_ROOT = wannier90;
|
2024-02-24 15:43:38 +08:00
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buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
|
2024-02-21 15:27:39 +08:00
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installPhase =
|
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|
''
|
2024-02-23 18:29:19 +08:00
|
|
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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
|
2024-02-21 15:27:39 +08:00
|
|
|
'';
|
2024-03-13 12:05:00 +08:00
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|
|
dontFixup = true;
|
2024-03-12 18:44:22 +08:00
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|
|
requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
|
2024-02-21 15:27:39 +08:00
|
|
|
};
|
2024-03-23 21:29:58 +08:00
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|
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startScript = { version, variant }: writeScript "vasp-nvidia-${version}"
|
2024-02-21 16:14:39 +08:00
|
|
|
''
|
2024-02-23 18:29:19 +08:00
|
|
|
. ${lmod}/share/lmod/lmod/init/bash
|
|
|
|
module use ${nvhpc}/share/nvhpc/modulefiles
|
2024-02-21 16:14:39 +08:00
|
|
|
module load nvhpc
|
2024-02-26 19:34:40 +08:00
|
|
|
|
2024-03-23 13:27:10 +08:00
|
|
|
# if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
|
|
|
|
if [ -z "''${OMP_NUM_THREADS-}" ]; then
|
|
|
|
if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
|
|
|
|
OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
|
|
|
|
else
|
|
|
|
OMP_NUM_THREADS=1
|
|
|
|
fi
|
2024-02-26 19:34:40 +08:00
|
|
|
fi
|
2024-03-23 13:27:10 +08:00
|
|
|
export OMP_NUM_THREADS
|
2024-03-13 17:21:02 +08:00
|
|
|
|
2024-03-23 21:29:58 +08:00
|
|
|
${
|
|
|
|
if variant == "env" then ''exec "$@"''
|
|
|
|
else
|
|
|
|
''
|
|
|
|
if [ -n "''${SLURM_JOB_ID-}" ]; then
|
2024-03-24 17:53:45 +08:00
|
|
|
exec mpirun --bind-to none ${vasp version}/bin/vasp-${variant}
|
2024-03-23 21:29:58 +08:00
|
|
|
else
|
|
|
|
exec mpirun -np 1 ${vasp version}/bin/vasp-${variant}
|
|
|
|
fi
|
|
|
|
''
|
|
|
|
}
|
2024-02-21 16:14:39 +08:00
|
|
|
'';
|
2024-03-23 21:29:58 +08:00
|
|
|
runEnv = { version, variant }: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
|
2024-02-24 15:43:38 +08:00
|
|
|
{
|
2024-03-23 21:29:58 +08:00
|
|
|
name = "vasp-nvidia-${shortVersion}${if variant == "" then "" else "-${variant}"}";
|
2024-03-23 13:27:10 +08:00
|
|
|
targetPkgs = _: [ zlib (vasp version) ];
|
2024-03-23 21:29:58 +08:00
|
|
|
runScript = startScript { inherit version; variant = if variant == "" then "std" else variant; };
|
2024-02-24 15:43:38 +08:00
|
|
|
};
|
2024-03-23 21:29:58 +08:00
|
|
|
in builtins.mapAttrs
|
|
|
|
(version: _: symlinkJoin
|
|
|
|
{
|
|
|
|
name = "vasp-nvidia-${version}";
|
|
|
|
paths = builtins.map (variant: runEnv { inherit version variant; }) [ "" "env" "std" "gam" "ncl" ];
|
|
|
|
})
|
|
|
|
sources
|