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FIX: spack develop modules.yaml problem + install new gromacs with openmpi

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This commit is contained in:
Germann Elsa Sylvia
2023-05-05 12:53:40 +02:00
parent 1f4913e199
commit 49ac8bc5de
6 changed files with 2244 additions and 13196 deletions
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8
env/rhel7/sysconfigs/modules.yaml vendored
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@ -12,7 +12,7 @@ modules:
'json-glib','kbproto', 'pixman', 'pkg-config', 'pmix', 'libaio', 'libbsd', 'libedit','libepoxy','libevent','libffi','libfontenc',
'libgcrypt','libgpg-error','libice','libiconv', 'libidn2','libjwt', 'libmd',' randrproto', 'readline', 'recordproto','renderproto',
'shared-mime-info', 'sqlite','libpciaccess','libpthread-stubs', 'libsm','libsodium','libtool', 'libunistring', 'libx11', 'libxau',
'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xrandr','xz','zlib',
'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xz','zlib',
'libxcrypt', 'libxdmcp', 'libxext', 'libxfixes', 'xtrans', 'zstd', 'librsvg', 'libxfont', 'libxcb', 'fribidi', 'kokkos-nvcc-wrapper']
all:
autoload: direct
@ -61,8 +61,7 @@ modules:
environment:
prepend_path:
${PACKAGE}_PATH: '{prefix}'
LIBRARY_PATH: '{prefix}/lib64/stubs'
LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs'
set:
${PACKAGE}_DIR: '{prefix}'
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
@ -75,8 +74,7 @@ modules:
${PACKAGE}_DIR: '{prefix}'
${PACKAGE}_HOME: '{prefix}'
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64'
${PACKAGE}_PREFIX: '{prefix}'
${PACKAGE}_ROOT: '{prefix}'
${PACKAGE}_VERSION: '{version}'

15391
env/sles15/stable/spack.lock vendored
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File diff suppressed because it is too large Load Diff

3
env/sles15/stable/spack.yaml vendored
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@ -27,8 +27,9 @@ spack:
- trilinos@13.4.1 ~fortran
- intel_mpi:
- ^cray-mpich
- ^openmpi%oneapi
- intel_pckgs:
- gromacs@2021.7
- gromacs@2023.1 ^cmake@3.25.2%gcc@7.5.0
- nvhpc_mpi:
- ^cray-mpich
- nvhpc_pckgs:

14
env/sles15/sysconfigs/compilers.yaml vendored
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@ -7,6 +7,8 @@ compilers:
- PrgEnv-cray/8.3.0
- cce/13.0.0
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc
@ -23,6 +25,8 @@ compilers:
- PrgEnv-gnu/8.3.0
- gcc/11.2.0
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc
@ -37,6 +41,8 @@ compilers:
flags: {}
modules:
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: /usr/bin/gcc
@ -53,6 +59,8 @@ compilers:
- PrgEnv-nvidia/8.3.0
- nvidia/20.9
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc
@ -69,6 +77,8 @@ compilers:
- PrgEnv-intel/8.3.0
- intel/2021.2.0
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc
@ -85,6 +95,8 @@ compilers:
- PrgEnv-intel/8.3.0
- intel-oneapi/2021.2.0
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc
@ -101,6 +113,8 @@ compilers:
- PrgEnv-aocc/8.3.0
- aocc/3.1.0
- libfabric/1.15.2.0
- craype-x86-rome
- xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
operating_system: sles15
paths:
cc: cc

6
env/sles15/sysconfigs/modules.yaml vendored
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@ -49,8 +49,7 @@ modules:
environment:
prepend_path:
${PACKAGE}_PATH: '{prefix}'
LIBRARY_PATH: '{prefix}/lib64/stubs'
LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs'
set:
${PACKAGE}_DIR: '{prefix}'
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
@ -63,8 +62,7 @@ modules:
${PACKAGE}_DIR: '{prefix}'
${PACKAGE}_HOME: '{prefix}'
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64'
${PACKAGE}_PREFIX: '{prefix}'
${PACKAGE}_ROOT: '{prefix}'
${PACKAGE}_VERSION: '{version}'

18
env/sles15/sysconfigs/packages.yaml vendored
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@ -120,6 +120,8 @@ packages:
externals:
- prefix: /usr
spec: gawk@4.2.1
gcc:
require: '%gcc@7.5.0'
gdbm:
require: '%gcc@7.5.0'
gettext:
@ -130,6 +132,7 @@ packages:
- prefix: /usr
spec: git@2.35.3~tcltk
gmake:
require: '%gcc@7.5.0'
buildable: false
externals:
- prefix: /usr
@ -201,6 +204,8 @@ packages:
spec: netcdf-fortran@4.0.1
ninja:
require: '%gcc@7.5.0'
numactl:
require: '%gcc@7.5.0'
openblas:
require: '%gcc@7.5.0'
opengl:
@ -213,7 +218,8 @@ packages:
spec: openmpi@4.0.5%nvhpc@20.9
require:
- one_of: [
"openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
"openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
"openmpi@4.1.5%oneapi schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
"openmpi@4.0.5%nvhpc@20.9"
]
openssh:
@ -239,10 +245,18 @@ packages:
require: '%gcc@7.5.0'
python:
require: '%gcc@7.5.0'
rdma-core:
buildable: false
externals:
- spec: rdma-core@31.0
prefix: /usr
readline:
require: '%gcc@7.5.0'
slurm:
require: '+pmix +hwloc +gtk +readline +restd +mariadb ^cups'
buildable: false
externals:
- spec: slurm@20.11.8
prefix: /usr
sqlite:
require: '%gcc@7.5.0'
tar: