VASP v6.5.0 for gh200 (#182)

* vasp v6.5.0 for gh200
eth-cscs · Jan 24, 2025 · 35f73ac · 35f73ac
1 parent 27f7723
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diff --git a/config.yaml b/config.yaml
@@ -325,3 +325,10 @@ uenvs:
         todi: [gh200]
         daint: [gh200]
       develop: False
+    "v6.5.0":
+      recipes:
+        gh200: v6.5.0/gh200
+      deploy:
+        todi: [gh200]
+        daint: [gh200]
+      develop: False
diff --git a/recipes/vasp/v6.5.0/gh200/compilers.yaml b/recipes/vasp/v6.5.0/gh200/compilers.yaml
@@ -0,0 +1,9 @@
+bootstrap:
+  spec: [email protected]
+gcc:
+  specs:
+  - [email protected]
+llvm:
+  requires: [email protected]
+  specs:
+  - [email protected]
diff --git a/recipes/vasp/v6.5.0/gh200/config.yaml b/recipes/vasp/v6.5.0/gh200/config.yaml
@@ -0,0 +1,9 @@
+name: vasp
+store: /user-environment
+description: VASP
+spack:
+  # VASP on Grace has numerical issues with the "-tp neoverse-v2" flag used by spack.
+  # This modified spack v0.21.0 uses "-tp host" instead.
+  repo: https://github.com/AdhocMan/spack.git
+  commit: e2727a73233d46e40d0657020a067947afcca640
+modules: true
diff --git a/recipes/vasp/v6.5.0/gh200/environments.yaml b/recipes/vasp/v6.5.0/gh200/environments.yaml
@@ -0,0 +1,33 @@
+vasp:
+  compiler:
+  - toolchain: gcc
+    spec: [email protected]
+  - toolchain: llvm
+    spec: [email protected]
+  unify: when_possible
+  mpi:
+    spec: [email protected]%nvhpc
+    gpu: cuda
+  specs:
+      - [email protected]%nvhpc cuda_arch=90 +cuda +openmp +inplace +collective +scalapack +avoidalloc +tbdyn +fock_dblbuf +ncclp2p ~profiling ~shmem ~shmem_bcast ~shmem_rproj ~sysv ~fftlib +hdf5 +wannier90 ~cusolvermp ~libxc
+      - [email protected]%nvhpc
+      - wannier90%nvhpc
+      - fftw%nvhpc +openmp
+      - nvpl-blas%nvhpc threads=openmp
+      - nvpl-lapack%nvhpc threads=openmp
+      - netlib-scalapack%nvhpc ~shared
+      - hdf5%nvhpc +fortran
+      - cmake
+      - ninja
+  views:
+    vasp:
+      link: roots
+      uenv:
+        add_compilers: true
+    develop:
+      link: roots
+      exclude: ['vasp']
+      uenv:
+        add_compilers: true
+  packages:
+  - perl
diff --git a/recipes/vasp/v6.5.0/gh200/extra/reframe.yaml b/recipes/vasp/v6.5.0/gh200/extra/reframe.yaml
@@ -0,0 +1,32 @@
+run:
+  features:
+    - vasp
+    - cuda
+    - mpi
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - vasp
+develop:
+  features:
+    - vasp-dev
+    - cuda
+    - mpi
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - develop
+modules:
+  features:
+    - cuda
+    - mpi
+    - vasp-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load cmake cray-mpich cuda fftw gcc hdf5 netlib-scalapack ninja nvhpc nvpl-blas nvpl-lapack wannier90
diff --git a/recipes/vasp/v6.5.0/gh200/modules.yaml b/recipes/vasp/v6.5.0/gh200/modules.yaml
@@ -0,0 +1,24 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      include: ['[email protected]%[email protected]', 'nvhpc', '%nvhpc', 'cmake', 'ninja']
+      exclude: ['%gcc']
+      projections:
+        all: '{name}/{version}'
diff --git a/recipes/vasp/v6.5.0/gh200/pre-install b/recipes/vasp/v6.5.0/gh200/pre-install
@@ -0,0 +1,9 @@
+#!/bin/bash
+
+vasp_version=6.5.0
+
+vasp_file=vasp-${vasp_version}.tar.bz2
+
+set -u
+
+curl --retry 5 -u ${CSCS_REGISTRY_USERNAME}:${CSCS_REGISTRY_PASSWORD} -X GET https://jfrog.svc.cscs.ch/artifactory/uenv-sources/vasp/${vasp_file} -o {{ env.build }}/environments/${vasp_file}
diff --git a/...gh200/repo/packages/libxc/0001-Bugfix-avoid-implicit-pointer-cast-to-make-libxc-com.patch b/...gh200/repo/packages/libxc/0001-Bugfix-avoid-implicit-pointer-cast-to-make-libxc-com.patch
@@ -0,0 +1,26 @@
+From 205a08a30ee0d057d173f9eaa6fc6414f6960c22 Mon Sep 17 00:00:00 2001
+From: Xavier Andrade <[email protected]>
+Date: Wed, 27 May 2020 15:42:32 -0700
+Subject: [PATCH] Bugfix: avoid implicit pointer cast to make libxc compile
+ with a C++ compiler.
+
+---
+ src/functionals.c | 2 +-
+ 1 file changed, 1 insertion(+), 1 deletion(-)
+
+diff --git a/src/functionals.c b/src/functionals.c
+index 3f668292..293f7f9b 100644
+--- a/src/functionals.c
++++ b/src/functionals.c
+@@ -324,7 +324,7 @@ xc_func_set_ext_params_name(xc_func_type *p, const char *name, double par)
+
+   assert(p != NULL && p->info->ext_params.n > 0);
+
+-  ext_params = libxc_malloc(p->info->ext_params.n*sizeof(double));
++  ext_params = (double *) libxc_malloc(p->info->ext_params.n*sizeof(double));
+   for(ii=0; ii<p->info->ext_params.n; ii++){
+     if(strcmp(p->info->ext_params.names[ii], name) == 0)
+       ext_params[ii] = par;
+-- 
+2.25.1
+
diff --git a/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/0002-Mark-xc_erfcx-a-GPU_FUNCTION.patch b/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/0002-Mark-xc_erfcx-a-GPU_FUNCTION.patch
@@ -0,0 +1,33 @@
+From 11b90a0a477925f19dfeb7e1f672058f25d83387 Mon Sep 17 00:00:00 2001
+From: Harmen Stoppels <[email protected]>
+Date: Fri, 31 Jul 2020 13:54:39 +0200
+Subject: [PATCH] Mark xc_erfcx a GPU_FUNCTION
+
+---
+ src/faddeeva.c | 3 +++
+ 1 file changed, 3 insertions(+)
+
+diff --git a/src/faddeeva.c b/src/faddeeva.c
+index ceec4736..03484713 100644
+--- a/src/faddeeva.c
++++ b/src/faddeeva.c
+@@ -29,6 +29,8 @@
+
+ #include "config.h"
+
++#include "util.h"
++
+ #include <math.h>
+
+ /* erfcx(x) = exp(x^2) erfc(x) function, for real x, written by
+@@ -477,6 +479,7 @@ return 0.97771701335885035464e0 + (0.22000938572830479551e-1 + (0.27951610702682
+   return 1.0;
+ }
+
++GPU_FUNCTION
+ double xc_erfcx(double x)
+ {
+   if (x >= 0) {
+-- 
+2.25.1
+
diff --git a/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/nvhpc-configure.patch b/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/nvhpc-configure.patch
@@ -0,0 +1,75 @@
+--- a/configure	2020-09-24 11:13:16.306629033 -0700
++++ b/configure	2020-09-24 11:14:16.412221646 -0700
+@@ -8908,7 +8908,7 @@
+ 	lt_prog_compiler_pic='-fPIC'
+ 	lt_prog_compiler_static='-static'
+ 	;;
+-      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*)
++      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran* | nvc | nvfortran*)
+         # Portland Group compilers (*not* the Pentium gcc compiler,
+ 	# which looks to be a dead project)
+ 	lt_prog_compiler_wl='-Wl,'
+@@ -9547,11 +9547,11 @@
+ 	tmp_addflag=' $pic_flag'
+ 	tmp_sharedflag='-shared'
+ 	case $cc_basename,$host_cpu in
+-        pgcc*)				# Portland Group C compiler
++        pgcc* | nvc)			# Portland Group C compiler
+ 	  whole_archive_flag_spec='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag'
+ 	  ;;
+-	pgf77* | pgf90* | pgf95* | pgfortran*)
++	pgf77* | pgf90* | pgf95* | pgfortran* | nvfortran*)
+ 					# Portland Group f77 and f90 compilers
+ 	  whole_archive_flag_spec='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag -Mnomain' ;;
+@@ -13810,7 +13810,7 @@
+ ac_link='$FC -o conftest$ac_exeext $FCFLAGS $LDFLAGS $ac_fcflags_srcext conftest.$ac_ext $LIBS >&5'
+ ac_compiler_gnu=$ac_cv_fc_compiler_gnu
+ if test -n "$ac_tool_prefix"; then
+-  for ac_prog in xlf90 f90 pgf90 pghpf epcf90 gfortran g95 xlf95 f95 fort ifort ifc efc pgfortran pgf95 lf95 ftn nagfor
++  for ac_prog in xlf90 f90 pgf90 pghpf epcf90 gfortran g95 xlf95 f95 fort ifort ifc efc pgfortran pgf95 nvfortran lf95 ftn nagfor
+   do
+     # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
+ set dummy $ac_tool_prefix$ac_prog; ac_word=$2
+@@ -13854,7 +13854,7 @@
+ fi
+ if test -z "$FC"; then
+   ac_ct_FC=$FC
+-  for ac_prog in xlf90 f90 pgf90 pghpf epcf90 gfortran g95 xlf95 f95 fort ifort ifc efc pgfortran pgf95 lf95 ftn nagfor
++  for ac_prog in xlf90 f90 pgf90 pghpf epcf90 gfortran g95 xlf95 f95 fort ifort ifc efc pgfortran pgf95 nvfortran lf95 ftn nagfor
+ do
+   # Extract the first word of "$ac_prog", so it can be a program name with args.
+ set dummy $ac_prog; ac_word=$2
+@@ -14545,7 +14545,7 @@
+ 	lt_prog_compiler_pic_FC='-fPIC'
+ 	lt_prog_compiler_static_FC='-static'
+ 	;;
+-      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*)
++      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran* | nvc | nvfortran*)
+         # Portland Group compilers (*not* the Pentium gcc compiler,
+ 	# which looks to be a dead project)
+ 	lt_prog_compiler_wl_FC='-Wl,'
+@@ -14587,7 +14587,7 @@
+ 	  lt_prog_compiler_pic_FC='-fPIC'
+ 	  lt_prog_compiler_static_FC='-static'
+ 	  ;;
+-	*Portland\ Group*)
++	*Portland\ Group* | *NVIDIA\ Compilers* | *PGI\ Compilers*)
+ 	  lt_prog_compiler_wl_FC='-Wl,'
+ 	  lt_prog_compiler_pic_FC='-fpic'
+ 	  lt_prog_compiler_static_FC='-Bstatic'
+@@ -15169,11 +15169,11 @@
+ 	tmp_addflag=' $pic_flag'
+ 	tmp_sharedflag='-shared'
+ 	case $cc_basename,$host_cpu in
+-        pgcc*)				# Portland Group C compiler
++        pgcc* | nvc)			# Portland Group C compiler
+ 	  whole_archive_flag_spec_FC='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag'
+ 	  ;;
+-	pgf77* | pgf90* | pgf95* | pgfortran*)
++	pgf77* | pgf90* | pgf95* | pgfortran* | nvfortran*)
+ 					# Portland Group f77 and f90 compilers
+ 	  whole_archive_flag_spec_FC='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag -Mnomain' ;;
diff --git a/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/nvhpc-libtool.patch b/recipes/vasp/v6.5.0/gh200/repo/packages/libxc/nvhpc-libtool.patch
@@ -0,0 +1,77 @@
+From b71206582131f88f6602a40e4c67e3d92b119229 Mon Sep 17 00:00:00 2001
+From: Tin Huynh <[email protected]>
+Date: Mon, 27 Jul 2020 15:15:47 -0700
+Subject: [PATCH] Recognize new Nvidia compilers.
+
+With the upcoming release of HPC-SDK, updating Libtool to recognize Nvidia
+compilers (nvc, nvc++, nvfortran).
+---
+ m4/libtool.m4 | 21 ++++++++++-----------
+ 1 file changed, 10 insertions(+), 11 deletions(-)
+
+diff --git a/m4/libtool.m4 b/m4/libtool.m4
+index f2d1f39..4eac689 100644
+--- a/m4/libtool.m4
++++ b/m4/libtool.m4
+@@ -4402,8 +4402,8 @@ m4_if([$1], [CXX], [
+ 	    _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
+ 	    _LT_TAGVAR(lt_prog_compiler_static, $1)='-static'
+ 	    ;;
+-	  pgCC* | pgcpp*)
+-	    # Portland Group C++ compiler
++	  pgCC* | pgcpp* | pgc\+\+* |  nvc\+\+*)
++	    # NVIDIA HPC C++ compiler
+ 	    _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
+ 	    _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic'
+ 	    _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
+@@ -4739,9 +4739,8 @@ m4_if([$1], [CXX], [
+ 	_LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
+ 	_LT_TAGVAR(lt_prog_compiler_static, $1)='-static'
+ 	;;
+-      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*)
+-        # Portland Group compilers (*not* the Pentium gcc compiler,
+-	# which looks to be a dead project)
++      pgcc* | pgf77* | pgf90* | pgf95* | pgfortran* | nvc | nvfortran*)
++      # NVIDIA HPC Compilers
+ 	_LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
+ 	_LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic'
+ 	_LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
+@@ -4781,7 +4780,7 @@ m4_if([$1], [CXX], [
+ 	  _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
+ 	  _LT_TAGVAR(lt_prog_compiler_static, $1)='-static'
+ 	  ;;
+-	*Portland\ Group*)
++	*Portland\ Group* | *NVIDIA\ Compilers* | *PGI\ Compilers*)
+ 	  _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
+ 	  _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic'
+ 	  _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
+@@ -5209,12 +5208,12 @@ _LT_EOF
+ 	tmp_addflag=' $pic_flag'
+ 	tmp_sharedflag='-shared'
+ 	case $cc_basename,$host_cpu in
+-        pgcc*)				# Portland Group C compiler
++        pgcc* | nvc)				# NVIDIA HPC C++ Compiler
+ 	  _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag'
+ 	  ;;
+-	pgf77* | pgf90* | pgf95* | pgfortran*)
+-					# Portland Group f77 and f90 compilers
++	pgf77* | pgf90* | pgf95* | pgfortran* | nvfortran*)
++					# NVIDIA HPC Fortran Compilers
+ 	  _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive'
+ 	  tmp_addflag=' $pic_flag -Mnomain' ;;
+ 	ecc*,ia64* | icc*,ia64*)	# Intel C compiler on ia64
+@@ -7004,8 +7003,8 @@ if test yes != "$_lt_caught_CXX_error"; then
+ 	    _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic'
+ 	    _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive'
+ 	    ;;
+-          pgCC* | pgcpp*)
+-            # Portland Group C++ compiler
++          pgCC* | pgcpp* | pgc\+\+* | nvc\+\+*)
++            # NVIDIA HPC C++ compiler
+ 	    case `$CC -V` in
+ 	    *pgCC\ [[1-5]].* | *pgcpp\ [[1-5]].*)
+ 	      _LT_TAGVAR(prelink_cmds, $1)='tpldir=Template.dir~
+-- 
+2.7.4
+