localPackages.vasp.amd: init

2026-01-12 04:19:22 +08:00 · 2024-03-14 22:47:47 +08:00
parent 23f92b206b
commit bbc8071fa4
8 changed files with 264 additions and 31 deletions
--- a/local/pkgs/aocl/default.nix
+++ b/local/pkgs/aocl/default.nix
@@ -1,6 +1,6 @@
 { stdenv, fetchurl }:

-stdenv.mkDerivation
+stdenv.mkDerivation rec
 {
  pname = "aocl";
  version = "4.2.0";
@@ -12,7 +12,10 @@ stdenv.mkDerivation
  dontBuild = true;
  installPhase =
  ''
-    bash ./install.sh -t $out/share
+    installDir=$(mktemp -d)
+    bash ./install.sh -t $installDir
+    mkdir -p $out
+    cp -r $installDir/${version}/aocc/lib_LP64 $out/lib
  '';
  dontFixup = true;
 }
--- a/local/pkgs/default.nix
+++ b/local/pkgs/default.nix
@@ -62,6 +62,13 @@
      hdf5 = hdf5-oneapi.override { oneapi = oneapi."2024.0"; };
      wannier90 = callPackage "${topInputs.nixpkgs-unstable}/pkgs/by-name/wa/wannier90/package.nix" {};
    };
+    amd = callPackage ./vasp/amd
+    {
+      inherit aocc aocl;
+      hdf5 = hdf5-aocc;
+      openmpi = openmpi-aocc;
+      wannier90 = callPackage "${topInputs.nixpkgs-unstable}/pkgs/by-name/wa/wannier90/package.nix" {};
+    };
  };
  hdf5-nvhpc = callPackage ./hdf5-nvhpc { inherit lmod; inherit (hdf5) src; nvhpc = nvhpc."24.1"; };
  hdf5-oneapi = callPackage ./hdf5-oneapi { inherit lmod; inherit (hdf5) src; oneapi = oneapi."2024.0"; };
@@ -69,5 +76,6 @@
  mumax = callPackage ./mumax { src = topInputs.mumax; };
  aocc = callPackage ./aocc {};
  aocl = callPackage ./aocl {};
-  hdf5-aocc = callPackage ./hdf5-aocc { inherit (hdf5) src; inherit aocc; };
+  hdf5-aocc = callPackage ./hdf5-aocc { inherit (hdf5) src; inherit aocc; openmpi = openmpi-aocc; };
+  openmpi-aocc = callPackage ./openmpi-aocc { inherit aocc; };
 }
--- a/local/pkgs/hdf5-aocc/default.nix
+++ b/local/pkgs/hdf5-aocc/default.nix
@@ -1,13 +1,13 @@
 {
  buildFHSEnv, writeScript, stdenvNoCC,
  src,
-  aocc, cmake
+  aocc, cmake, openmpi
 }:
 let
  buildEnv = buildFHSEnv
  {
    name = "buildEnv";
-    targetPkgs = pkgs: with pkgs; [ zlib aocc gcc.cc gcc.cc.lib mpi glibc.dev binutils.bintools ];
+    targetPkgs = pkgs: with pkgs; [ zlib aocc gcc.cc gcc.cc.lib glibc.dev binutils.bintools openmpi pkg-config ];
    extraBwrapArgs = [ "--bind" "$out" "$out" ];
  };
  buildScript = writeScript "build"
@@ -15,7 +15,7 @@ let
    mkdir build
    cd build
    cmake -DCMAKE_INSTALL_PREFIX=$out -DHDF5_INSTALL_CMAKE_DIR=$out/lib/cmake \
-      -DHDF5_BUILD_FORTRAN=ON -DHDF5_ENABLE_PARALLEL=ON -DBUILD_SHARED_LIBS=OFF ..
+      -DHDF5_BUILD_FORTRAN=ON -DHDF5_ENABLE_PARALLEL=ON -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=OFF ..
    make -j$NIX_BUILD_CORES
    make install
  '';
@@ -32,6 +32,9 @@ in stdenvNoCC.mkDerivation
  OMPI_CC = "clang";
  OMPI_CXX = "clang++";
  OMPI_FC = "flang";
+  # CFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
+  # CXXFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
+  # FCFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
  buildPhase =
  ''
    mkdir -p $out
--- a/local/pkgs/hdf5-oneapi/default.nix
+++ b/local/pkgs/hdf5-oneapi/default.nix
@@ -33,10 +33,6 @@ in stdenvNoCC.mkDerivation
  dontConfigure = true;
  enableParallelBuilding = true;
  nativeBuildInputs = [ cmake ];
-  # somehow make it build failed, currently remove it
-  # CFLAGS = "-x${oneapiArch}";
-  # CXXFLAGS = "-x${oneapiArch}";
-  # FFLAGS = "-x${oneapiArch}";
  I_MPI_CC = "icx";
  I_MPI_CXX = "icpx";
  I_MPI_FC = "ifx";
--- a/local/pkgs/openmpi-aocc/default.nix
+++ b/local/pkgs/openmpi-aocc/default.nix
@@ -0,0 +1,45 @@
+{
+  lib, buildFHSEnv, writeScript, stdenvNoCC,
+  openmpi, 
+  aocc, cmake, libnl, pmix, libpsm2, libfabric, zlib, numactl, ucx, ucc, libevent, hwloc, rdma-core, perl
+}:
+let
+  buildEnv = buildFHSEnv
+  {
+    name = "buildEnv";
+    targetPkgs = pkgs: with pkgs; [ zlib aocc gcc.cc gcc.cc.lib glibc.dev binutils.bintools libnl numactl ucx ucc libevent hwloc rdma-core libpsm2 libfabric perl ];
+    extraBwrapArgs = [ "--bind" "$out" "$out" ];
+  };
+  buildScript = writeScript "build"
+  ''
+    ./configure --prefix=$out --disable-mca-dso
+    make -j$NIX_BUILD_CORES
+    make install
+  '';
+in stdenvNoCC.mkDerivation
+{
+  name = "openmpi-aocc";
+  inherit (openmpi) src postPatch;
+  dontConfigure = true;
+  CC = "clang";
+  CXX = "clang++";
+  FC = "flang";
+  OMPI_CC = "clang";
+  OMPI_CXX = "clang++";
+  OMPI_FC = "flang";
+  CFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
+  CXXFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
+  FCFLAGS = "-march=${stdenvNoCC.hostPlatform.gcc.arch} -O2";
+  enableParallelBuilding = true;
+  buildPhase =
+  ''
+    runHook preBuild
+    mkdir -p $out
+    ${buildEnv}/bin/buildEnv ${buildScript}
+    runHook postBuild
+  '';
+  postBuild = with openmpi; postInstall + postFixup;
+  dontInstall = true;
+  dontFixup = true;
+  requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
+}
--- a/local/pkgs/vasp/amd/default.nix
+++ b/local/pkgs/vasp/amd/default.nix
@@ -1,33 +1,27 @@
 {
  buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
-  aocc, rsync, which, hdf5, wannier90
+  aocc, rsync, which, hdf5, wannier90, aocl, openmpi
 }:
 let
  sources = import ../source.nix { inherit requireFile; };
  buildEnv = buildFHSEnv
  {
    name = "buildEnv";
-    targetPkgs = pkgs: with pkgs; [ zlib ];
+    targetPkgs = pkgs: with pkgs; [ zlib aocc aocl openmpi gcc.cc gcc.cc.lib glibc.dev binutils.bintools ];
  };
  buildScript = writeScript "build"
  ''
-    . ${lmod}/share/lmod/lmod/init/bash
-    module use ${nvhpc}/share/nvhpc/modulefiles
-    module load nvhpc
    mkdir -p bin
-    make DEPS=1 -j$NIX_BUILD_CORES
+    make DEPS=1 -j$NIX_BUILD_CORES std
  '';
  include = version: substituteAll
  {
    src = ./makefile.include-${version};
-    cudaCapabilities = builtins.concatStringsSep "," (builtins.map
-      (cap: "cc${builtins.replaceStrings ["."] [""] cap}")
-      cudaCapabilities);
-    inherit nvhpcArch;
+    gccArch = stdenvNoCC.hostPlatform.gcc.arch;
  };
  vasp = version: stdenvNoCC.mkDerivation rec
  {
-    pname = "vasp-nvidia";
+    pname = "vasp-amd";
    inherit version;
    src = sources.${version};
    configurePhase =
@@ -35,12 +29,18 @@ let
      cp ${include version} makefile.include
      cp ${../constr_cell_relax.F} src/constr_cell_relax.F
    '';
-    enableParallelBuilding = true;
-    buildInputs = [ mkl hdf5 wannier90 ];
-    nativeBuildInputs = [ gfortran rsync which ];
-    MKLROOT = mkl;
+    enableParallelBuilding = false;
+    buildInputs = [ hdf5 wannier90 ];
+    nativeBuildInputs = [ rsync which ];
+    AMDBLIS_ROOT = aocl;
+    AMDLIBFLAME_ROOT = aocl;
+    AMDSCALAPACK_ROOT = aocl;
+    AMDFFTW_ROOT = aocl;
    HDF5_ROOT = hdf5;
    WANNIER90_ROOT = wannier90;
+    OMPI_CC = "clang";
+    OMPI_CXX = "clang++";
+    OMPI_FC = "flang";
    buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
    installPhase =
    ''
@@ -52,10 +52,6 @@ let
  };
  startScript = version: writeScript "vasp-nvidia-${version}"
  ''
-    . ${lmod}/share/lmod/lmod/init/bash
-    module use ${nvhpc}/share/nvhpc/modulefiles
-    module load nvhpc
-
    # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
    if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
      export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
@@ -65,8 +61,8 @@ let
  '';
  runEnv = version: buildFHSEnv
  {
-    name = "vasp-nvidia-${version}";
-    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
+    name = "vasp-amd-${version}";
+    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) aocc aocl ];
    runScript = startScript version;
  };
 in builtins.mapAttrs (version: _: runEnv version) sources
--- a/local/pkgs/vasp/amd/makefile.include-6.3.1
+++ b/local/pkgs/vasp/amd/makefile.include-6.3.1
@@ -0,0 +1,91 @@
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
+              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=4000 \
+              -Davoidalloc \
+              -Dvasp6 \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Dfock_dblbuf \
+              -D_OPENMP -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
+
+CPP         = flang -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
+
+FC          = mpif90 -fopenmp
+FCL         = mpif90 -fopenmp
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w -fno-fortran-main -Mbackslash
+
+OFLAG       = -O2
+OFLAG_IN    = $(OFLAG)
+DEBUG       = -O0
+
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = $(CPP)
+FC_LIB      = $(FC)
+CC_LIB      = clang
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1
+FREE_LIB    = $(FREE)
+
+OBJECTS_LIB = linpack_double.o getshmem.o
+
+# For the parser library
+CXX_PARS    = clang++
+LLIBS       = -lstdc++
+
+##
+## Customize as of this point! Of course you may change the preceding
+## part of this file as well if you like, but it should rarely be
+## necessary ...
+##
+
+# When compiling on the target machine itself, change this to the
+# relevant target when cross-compiling for another architecture
+VASP_TARGET_CPU ?= -march=@gccArch@
+FFLAGS     += $(VASP_TARGET_CPU)
+
+# BLAS (mandatory)
+AMDBLIS_ROOT ?= /path/to/your/amdblis/installation
+BLAS        = -L${AMDBLIS_ROOT}/lib -lblis-mt
+
+# LAPACK (mandatory)
+AMDLIBFLAME_ROOT ?= /path/to/your/amdlibflame/installation
+LAPACK      = -L${AMDLIBFLAME_ROOT}/lib -lflame
+
+# scaLAPACK (mandatory)
+AMDSCALAPACK_ROOT ?= /path/to/your/amdscalapack/installation
+SCALAPACK   = -L${AMDSCALAPACK_ROOT}/lib -lscalapack
+
+LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+
+# FFTW (mandatory)
+AMDFFTW_ROOT  ?= /path/to/your/amdfftw/installation
+LLIBS      += -L$(AMDFFTW_ROOT)/lib -lfftw3 -lfftw3_omp
+INCS       += -I$(AMDFFTW_ROOT)/include
+
+# HDF5-support (optional but strongly recommended)
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT  ?= /path/to/your/hdf5/installation
+LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+INCS       += -I$(HDF5_ROOT)/include
+
+# For the VASP-2-Wannier90 interface (optional)
+CPP_OPTIONS    += -DVASP2WANNIER90
+WANNIER90_ROOT ?= /path/to/your/wannier90/installation
+LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
+
+# For the fftlib library (recommended)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
+#LIBS       += fftlib
+#LLIBS      += -ldl
--- a/local/pkgs/vasp/amd/makefile.include-6.4.0
+++ b/local/pkgs/vasp/amd/makefile.include-6.4.0
@@ -0,0 +1,91 @@
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
+              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=4000 \
+              -Davoidalloc \
+              -Dvasp6 \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Dfock_dblbuf \
+              -D_OPENMP -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
+
+CPP         = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
+
+FC          = mpif90 -fopenmp
+FCL         = mpif90 -fopenmp
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w -fno-fortran-main -Mbackslash
+
+OFLAG       = -O2
+OFLAG_IN    = $(OFLAG)
+DEBUG       = -O0
+
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = $(CPP)
+FC_LIB      = $(FC)
+CC_LIB      = clang
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1
+FREE_LIB    = $(FREE)
+
+OBJECTS_LIB = linpack_double.o getshmem.o
+
+# For the parser library
+CXX_PARS    = clang++
+LLIBS       = -lstdc++
+
+##
+## Customize as of this point! Of course you may change the preceding
+## part of this file as well if you like, but it should rarely be
+## necessary ...
+##
+
+# When compiling on the target machine itself, change this to the
+# relevant target when cross-compiling for another architecture
+VASP_TARGET_CPU ?= -march=@gccArch@
+FFLAGS     += $(VASP_TARGET_CPU)
+
+# BLAS (mandatory)
+AMDBLIS_ROOT ?= /path/to/your/amdblis/installation
+BLAS        = -L${AMDBLIS_ROOT}/lib -lblis-mt
+
+# LAPACK (mandatory)
+AMDLIBFLAME_ROOT ?= /path/to/your/amdlibflame/installation
+LAPACK      = -L${AMDLIBFLAME_ROOT}/lib -lflame
+
+# scaLAPACK (mandatory)
+AMDSCALAPACK_ROOT ?= /path/to/your/amdscalapack/installation
+SCALAPACK   = -L${AMDSCALAPACK_ROOT}/lib -lscalapack
+
+LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+
+# FFTW (mandatory)
+AMDFFTW_ROOT  ?= /path/to/your/amdfftw/installation
+LLIBS      += -L$(AMDFFTW_ROOT)/lib -lfftw3 -lfftw3_omp
+INCS       += -I$(AMDFFTW_ROOT)/include
+
+# HDF5-support (optional but strongly recommended)
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT  ?= /path/to/your/hdf5/installation
+LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+INCS       += -I$(HDF5_ROOT)/include
+
+# For the VASP-2-Wannier90 interface (optional)
+CPP_OPTIONS    += -DVASP2WANNIER90
+WANNIER90_ROOT ?= /path/to/your/wannier90/installation
+LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
+
+# For the fftlib library (recommended)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
+#LIBS       += fftlib
+#LLIBS      += -ldl