2024-02-25 17:40:43 +08:00
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{
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2024-05-13 18:44:51 +08:00
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buildFHSEnv, writeScript, stdenvNoCC, substituteAll, symlinkJoin, writeTextDir, src,
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config, oneapiArch ? config.oneapiArch or "SSE3",
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2024-04-14 11:47:05 +08:00
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oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib, vtst
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2024-02-25 17:40:43 +08:00
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}:
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let
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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# make "module load mpi" success
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2024-03-23 13:27:10 +08:00
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targetPkgs = _: [ zlib (writeTextDir "etc/release" "") gccFull ];
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2024-02-25 17:40:43 +08:00
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};
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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 ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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2024-03-12 15:16:54 +08:00
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make DEPS=1 -j$NIX_BUILD_CORES
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2024-02-25 17:40:43 +08:00
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'';
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2024-05-13 18:44:51 +08:00
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include = substituteAll { src = ./makefile.include; inherit oneapiArch; };
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2024-03-12 15:16:54 +08:00
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gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; };
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2024-05-13 18:44:51 +08:00
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vasp = stdenvNoCC.mkDerivation
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2024-02-25 17:40:43 +08:00
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{
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2024-05-13 18:44:51 +08:00
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name = "vasp-intel";
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inherit src;
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2024-04-14 11:47:05 +08:00
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patches = [ ../vtst.patch ];
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2024-02-25 17:40:43 +08:00
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configurePhase =
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''
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2024-05-13 18:44:51 +08:00
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cp ${include} makefile.include
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2024-04-14 11:47:05 +08:00
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chmod +w makefile.include
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2024-02-25 17:40:43 +08:00
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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2024-05-13 18:44:51 +08:00
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cp -r ${vtst}/* src
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2024-04-14 11:47:05 +08:00
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chmod -R +w src
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2024-02-25 17:40:43 +08:00
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'';
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2024-03-12 15:16:54 +08:00
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nativeBuildInputs = [ rsync which ];
|
2024-03-12 18:44:22 +08:00
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HDF5_ROOT = hdf5;
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2024-02-25 17:40:43 +08:00
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WANNIER90_ROOT = wannier90;
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buildPhase = "${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
|
2024-06-08 00:14:55 +08:00
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mkdir $out/src
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ln -s ${src} $out/src/vasp
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ln -s ${vtst} $out/src/vtst
|
2024-02-25 17:40:43 +08:00
|
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'';
|
2024-03-13 12:05:00 +08:00
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dontFixup = true;
|
2024-04-18 10:19:39 +08:00
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|
requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" ];
|
2024-02-25 17:40:43 +08:00
|
|
|
};
|
2024-05-13 18:44:51 +08:00
|
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|
startScript = variant: writeScript "vasp-intel"
|
2024-02-25 17:40:43 +08:00
|
|
|
''
|
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|
. ${lmod}/share/lmod/lmod/init/bash
|
|
|
|
module use ${oneapi}/share/intel/modulefiles
|
|
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|
module load tbb compiler-rt oclfpga # dependencies
|
|
|
|
module load mpi mkl compiler
|
2024-03-12 23:57:59 +08:00
|
|
|
|
2024-03-23 13:27:10 +08:00
|
|
|
# if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
|
|
|
|
if [ -z "''${OMP_NUM_THREADS-}" ]; then
|
|
|
|
if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
|
|
|
|
OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
|
|
|
|
else
|
|
|
|
OMP_NUM_THREADS=1
|
|
|
|
fi
|
2024-03-12 23:57:59 +08:00
|
|
|
fi
|
2024-03-23 13:27:10 +08:00
|
|
|
export OMP_NUM_THREADS
|
|
|
|
|
2024-03-23 21:29:58 +08:00
|
|
|
# if I_MPI_PIN_PROCESSOR_LIST is not set, set it to allcores
|
|
|
|
if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ]; then
|
2024-03-23 13:27:10 +08:00
|
|
|
I_MPI_PIN_PROCESSOR_LIST=allcores
|
|
|
|
fi
|
|
|
|
export I_MPI_PIN_PROCESSOR_LIST
|
|
|
|
|
|
|
|
# set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set
|
|
|
|
export I_MPI_PIN=''${I_MPI_PIN-yes}
|
|
|
|
export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp}
|
|
|
|
export I_MPI_DEBUG=''${I_MPI_DEBUG-4}
|
2024-03-13 12:05:00 +08:00
|
|
|
|
2024-03-24 13:52:47 +08:00
|
|
|
# fork to bootstrap, do not use srun, causing it could not find proper ld
|
2024-03-24 14:39:07 +08:00
|
|
|
export I_MPI_HYDRA_BOOTSTRAP=''${I_MPI_HYDRA_BOOTSTRAP-fork}
|
2024-03-24 13:52:47 +08:00
|
|
|
|
2024-03-25 14:19:58 +08:00
|
|
|
# set OMP_STACKSIZE if not set
|
|
|
|
export OMP_STACKSIZE=''${OMP_STACKSIZE-512M}
|
|
|
|
|
2024-03-23 21:29:58 +08:00
|
|
|
${
|
|
|
|
if variant == "env" then ''exec "$@"''
|
|
|
|
else
|
|
|
|
''
|
|
|
|
if [ -n "''${SLURM_JOB_ID-}" ]; then
|
2024-05-13 18:44:51 +08:00
|
|
|
exec mpirun -n $SLURM_NTASKS ${vasp}/bin/vasp-${variant}
|
2024-03-23 21:29:58 +08:00
|
|
|
else
|
2024-05-13 18:44:51 +08:00
|
|
|
exec mpirun -n 1 ${vasp}/bin/vasp-${variant}
|
2024-03-23 21:29:58 +08:00
|
|
|
fi
|
|
|
|
''
|
|
|
|
}
|
2024-02-25 17:40:43 +08:00
|
|
|
'';
|
2024-05-13 18:44:51 +08:00
|
|
|
runEnv = variant: buildFHSEnv
|
2024-02-25 17:40:43 +08:00
|
|
|
{
|
2024-05-13 18:44:51 +08:00
|
|
|
name = "vasp-intel${if variant == "" then "" else "-${variant}"}";
|
|
|
|
targetPkgs = _: [ zlib vasp (writeTextDir "etc/release" "") gccFull ];
|
|
|
|
runScript = startScript (if variant == "" then "std" else variant);
|
2024-02-25 17:40:43 +08:00
|
|
|
};
|
2024-05-13 18:44:51 +08:00
|
|
|
in symlinkJoin
|
|
|
|
{
|
|
|
|
name = "vasp-intel";
|
|
|
|
paths = builtins.map (variant: runEnv variant) [ "" "env" "std" "gam" "ncl" ];
|
|
|
|
}
|