localPackages.vasp-gpu: init

2026-01-12 04:19:22 +08:00 · 2024-02-20 18:22:38 +08:00
parent 2aefcc5142
commit 81ed72bf92
5 changed files with 192 additions and 27 deletions
--- a/local/pkgs/default.nix
+++ b/local/pkgs/default.nix
@@ -49,6 +49,7 @@
  fluent-kde = callPackage ./fluent-kde { src = topInputs.fluent-kde; };
  blurred-wallpaper = callPackage ./blurred-wallpaper { src = topInputs.blurred-wallpaper; };
  slate = callPackage ./slate { src = topInputs.slate; };
-  nvhpc-sdk = callPackage ./nvhpc-sdk {};
+  nvhpc = callPackage ./nvhpc {};
  lmod = callPackage ./lmod { src = topInputs.lmod; };
+  vasp-gpu = callPackage ./vasp-gpu { inherit nvhpc lmod;};
 }
--- a/local/pkgs/nvhpc-sdk/default.nix
+++ b/local/pkgs/nvhpc-sdk/default.nix
@@ -1,26 +0,0 @@
-{
-  stdenvNoCC, fetchurl, gcc, gfortran
-}:
-stdenvNoCC.mkDerivation rec
-{
-  pname = "nvhpc-sdk";
-  version = "24.1";
-  src = let versions = builtins.splitVersion version; in fetchurl
-  {
-    url = "https://developer.download.nvidia.com/hpc-sdk/${version}/"
-      + "nvhpc_20${builtins.elemAt versions 0}_${builtins.concatStringsSep "" versions}"
-      + "_Linux_x86_64_cuda_multi.tar.gz";
-    sha256 = "1n0x1x7ywvr3623ylvrjagayn44mbvfas3c3062p7y3asmgjx697";
-  };
-  BuildInputs = [ gfortran gfortran.cc gcc ];
-  propagatedBuildInputs = BuildInputs;
-  postUnpack = ''patchShebangs . '';
-  dontBuild = true;
-  NVHPC_SILENT = "true";
-  NVHPC_INSTALL_TYPE = "single";
-  installPhase =
-  ''
-    export NVHPC_INSTALL_DIR=$out/share/nvhpc-sdk
-    ./install
-  '';
-}
--- a/local/pkgs/nvhpc/default.nix
+++ b/local/pkgs/nvhpc/default.nix
@@ -0,0 +1,42 @@
+{
+  stdenvNoCC, fetchurl,
+  gcc, gfortran, autoPatchelfHook,
+  flock, glibc, coreutils, util-linux, iconv
+}:
+stdenvNoCC.mkDerivation rec
+{
+  pname = "nvhpc";
+  version = "24.1";
+  src = let versions = builtins.splitVersion version; in fetchurl
+  {
+    url = "https://developer.download.nvidia.com/hpc-sdk/${version}/"
+      + "nvhpc_20${builtins.elemAt versions 0}_${builtins.concatStringsSep "" versions}"
+      + "_Linux_x86_64_cuda_multi.tar.gz";
+    sha256 = "1n0x1x7ywvr3623ylvrjagayn44mbvfas3c3062p7y3asmgjx697";
+  };
+  BuildInputs = [ gfortran gfortran.cc gcc ];
+  propagatedBuildInputs = BuildInputs;
+  nativeBuildInputs =
+  [
+    autoPatchelfHook flock
+    glibc.bin # ldconfig
+    coreutils # chmod
+    util-linux # rev
+  ];
+  postUnpack = ''patchShebangs .'';
+  dontBuild = true;
+  dontStrip = true;
+  NVHPC_SILENT = "true";
+  NVHPC_INSTALL_TYPE = "single";
+  installPhase =
+  ''
+    export NVHPC_INSTALL_DIR=$out/share/nvhpc
+    ldconfig -C $NIX_BUILD_TOP/ld.so.cache
+    sed -i 's|/bin/chmod|chmod|g' install_components/install
+    sed -i 's|/sbin/ldconfig|ldconfig -C $NIX_BUILD_TOP/ld.so.cache|g' install_components/install
+    sed -i 's|/usr/lib/x86_64-linux-gnu|${iconv.out}/lib|g' \
+      install_components/Linux_x86_64/${version}/compilers/bin/makelocalrc
+    ./install
+  '';
+  autoPatchelfIgnoreMissingDeps = [ "*" ];
+}
--- a/local/pkgs/vasp-gpu/default.nix
+++ b/local/pkgs/vasp-gpu/default.nix
@@ -0,0 +1,39 @@
+{
+  stdenvNoCC, requireFile,
+  nvhpc, rsync, mkl, lmod, bash, which,
+  glibc_multi
+}:
+stdenvNoCC.mkDerivation rec
+{
+  pname = "vasp";
+  version = "6.4.0";
+  # nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
+  src = requireFile
+  {
+    name = "${pname}-${version}";
+    sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
+    hashMode = "recursive";
+    message = "Source file not found.";
+  };
+  makeFlags = "DEPS=1";
+  enableParallelBuilding = true;
+  buildInputs = [ nvhpc mkl glibc_multi ];
+  nativeBuildInputs = [ rsync bash which ];
+  MKLROOT = mkl;
+  configurePhase =
+  ''
+    cp ${./makefile.include} makefile.include
+    . ${lmod}/lmod/lmod/init/bash
+    module use ${nvhpc}/share/nvhpc/modulefiles
+    module load nvhpc
+    # chmod +w makefile.include
+    # echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include
+    # echo "OBJECTS_LIB += getshmem.o" >> makefile.include
+    mkdir -p bin
+  '';
+  installPhase =
+  ''
+    mkdir -p $out
+    cp -r bin $out
+  '';
+}
--- a/local/pkgs/vasp-gpu/makefile.include
+++ b/local/pkgs/vasp-gpu/makefile.include
@@ -0,0 +1,109 @@
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxNV\" \
+              -DMPI -DMPI_INPLACE -DMPI_BLOCK=8000 -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=4000 \
+              -Davoidalloc \
+              -Dvasp6 \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Dqd_emulate \
+              -Dfock_dblbuf \
+              -D_OPENMP \
+              -D_OPENACC \
+              -DUSENCCL -DUSENCCLP2P
+
+CPP         = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX)  > $*$(SUFFIX)
+
+# N.B.: you might need to change the cuda-version here
+#       to one that comes with your NVIDIA-HPC SDK
+FC          = mpif90 -acc -gpu=cc89,cuda12.3 -mp
+FCL         = mpif90 -acc -gpu=cc89,cuda12.3 -mp -c++libs
+
+FREE        = -Mfree
+
+FFLAGS      = -Mbackslash -Mlarge_arrays
+
+OFLAG       = -fast
+
+DEBUG       = -Mfree -O0 -traceback
+
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+
+LLIBS       = -cudalib=cublas,cusolver,cufft,nccl -cuda
+
+# Redefine the standard list of O1 and O2 objects
+SOURCE_O1  := pade_fit.o minimax_dependence.o
+SOURCE_O2  := pead.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = $(CPP)
+FC_LIB      = nvfortran
+CC_LIB      = nvc -w
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1 -Mfixed
+FREE_LIB    = $(FREE)
+
+OBJECTS_LIB = linpack_double.o
+
+# For the parser library
+CXX_PARS    = nvc++ --no_warnings
+
+##
+## 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 ?= -tp=zen4
+FFLAGS     += $(VASP_TARGET_CPU)
+
+# Specify your NV HPC-SDK installation (mandatory)
+#... first try to set it automatically
+NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
+
+# If the above fails, then NVROOT needs to be set manually
+#NVHPC      ?= /opt/nvidia/hpc_sdk
+#NVVERSION   = 21.11
+#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
+
+## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
+#OFLAG_IN   = -fast -Mwarperf
+#SOURCE_IN  := nonlr.o
+
+# Software emulation of quadruple precsion (mandatory)
+QD         ?= $(NVROOT)/compilers/extras/qd
+LLIBS      += -L$(QD)/lib -lqdmod -lqd
+INCS       += -I$(QD)/include/qd
+
+# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
+MKLROOT    ?= /path/to/your/mkl/installation
+LLIBS_MKL   = -Mmkl -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
+INCS       += -I$(MKLROOT)/include/fftw
+
+# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
+# Comment out the two lines below if you want to use scaLAPACK from MKL instead
+# SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
+# LLIBS_MKL   = -L$(SCALAPACK_ROOT)/lib -lscalapack -Mmkl
+
+LLIBS      += $(LLIBS_MKL)
+
+# HDF5-support (optional but strongly recommended)
+#CPP_OPTIONS+= -DVASP_HDF5
+#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+#LLIBS      += -L$(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 (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
+#LIBS       += fftlib
+#LLIBS      += -ldl