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gromacs rocm config
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Riyaz Haque committed Feb 22, 2024
1 parent 078c4a5 commit 5de5699
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Showing 5 changed files with 90 additions and 18 deletions.
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Expand Up @@ -21,21 +21,55 @@ compilers:
environment: {}
extra_rpaths: [/opt/cray/pe/gcc-libs/]
- compiler:
spec: [email protected].5.1
spec: rocmcc@5.5.1
paths:
cc: /opt/rocm-5.5.1/bin/amdclang
cxx: /opt/rocm-5.5.1/bin/amdclang++
f77: /opt/rocm-5.5.1/bin/amdflang
fc: /opt/rocm-5.5.1/bin/amdflang
flags:
cflags: -g -O2 --gcc-toolchain=/opt/rh/gcc-toolset-12/root/usr
cxxflags: -g -O2 -std=c++17 --gcc-toolchain=/opt/rh/gcc-toolset-12/root/usr
fflags: -g -O2 -hnopattern
cflags: -g -O2
cxxflags: -g -O2
operating_system: rhel8
target: x86_64
modules: []
environment: {}
extra_rpaths: []
environment:
set:
RFE_811452_DISABLE: '1'
append_path:
LD_LIBRARY_PATH: /opt/cray/pe/gcc-libs
prepend_path:
LD_LIBRARY_PATH: "/opt/cray/pe/cce/16.0.0/cce/x86_64/lib:/opt/cray/pe/pmi/6.1.12/lib"
LIBRARY_PATH: /opt/rocm-5.5.1/lib
extra_rpaths:
- /opt/rocm-5.5.1/lib
- /opt/cray/pe/gcc-libs
- /opt/cray/pe/cce/16.0.0/cce/x86_64/lib
- compiler:
spec: [email protected]
paths:
cc: /opt/rocm-5.4.3/bin/amdclang
cxx: /opt/rocm-5.4.3/bin/amdclang++
f77: /opt/rocm-5.4.3/bin/amdflang
fc: /opt/rocm-5.4.3/bin/amdflang
flags:
cflags: -g -O2
cxxflags: -g -O2
operating_system: rhel8
target: x86_64
modules: []
environment:
set:
RFE_811452_DISABLE: '1'
append_path:
LD_LIBRARY_PATH: /opt/cray/pe/gcc-libs
prepend_path:
LD_LIBRARY_PATH: "/opt/cray/pe/cce/16.0.0/cce/x86_64/lib:/opt/cray/pe/pmi/6.1.12/lib"
LIBRARY_PATH: /opt/rocm-5.4.3/lib
extra_rpaths:
- /opt/rocm-5.4.3/lib
- /opt/cray/pe/gcc-libs
- /opt/cray/pe/cce/16.0.0/cce/x86_64/lib
- compiler:
spec: [email protected]
paths:
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Expand Up @@ -166,6 +166,27 @@ packages:
- spec: [email protected]
prefix: /opt/rocm-5.5.1
buildable: false
comgr:
buildable: false
externals:
- spec: [email protected]
prefix: /opt/rocm-5.4.3/
- spec: [email protected]
prefix: /opt/rocm-5.5.1/
hipsparse:
buildable: false
externals:
- spec: [email protected]
prefix: /opt/rocm-5.4.3
- spec: [email protected]
prefix: /opt/rocm-5.5.1
hipblas:
buildable: false
externals:
- spec: [email protected]
prefix: /opt/rocm-5.4.3/
- spec: [email protected]
prefix: /opt/rocm-5.5.1/
llvm-amdgpu:
externals:
- spec: [email protected]
Expand Down Expand Up @@ -198,6 +219,13 @@ packages:
prefix: /opt/cray/pe/libsci/23.05.1.4/gnu/10.3/x86_64/
lapack:
buildable: false
blas:
buildable: false
unzip:
buildable: false
externals:
- spec: [email protected]
prefix: /usr
hypre:
variants: amdgpu_target=gfx90a
hwloc:
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12 changes: 10 additions & 2 deletions configs/LLNL-Tioga-HPECray-zen3-MI250X-Slingshot/spack.yaml
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Expand Up @@ -11,14 +11,22 @@ spack:
spack_spec: [email protected]%cce ~gtl
compiler-rocm:
spack_spec: cce@16
compiler-amdclang:
spack_spec: [email protected]
compiler-rocmcc:
spack_spec: [email protected]
hip543:
spack_spec: [email protected]
hsa-rocr-dev543:
spack_spec: [email protected]
blas-rocm:
spack_spec: [email protected]
blas-rocm543:
spack_spec: [email protected]
blas:
spack_spec: [email protected]
lapack-rocm:
spack_spec: [email protected]
lapack-rocm543:
spack_spec: [email protected]
lapack:
spack_spec: cray-libsci@23
mpi-rocm-gtl:
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@ variables:
gtl_flag: '' # to be overwritten by tests that need GTL
rocm_arch: 'gfx90a'
batch_time: '120m'
mpi_command: 'flux run -N {n_nodes} -n {n_ranks}'
mpi_command: 'flux run --exclusive -N {n_nodes} -n {n_ranks}'
batch_submit: 'flux batch {execute_experiment}'
batch_nodes: '# flux: -N {n_nodes}'
batch_ranks: '# flux: -n {n_ranks}'
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20 changes: 11 additions & 9 deletions experiments/gromacs/rocm/ramble.yaml
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Expand Up @@ -33,29 +33,31 @@ ramble:
pin: 'off'
nb: '{target}'
pme: 'auto'
bonded: '{target}'
bonded: 'cpu'
update: '{target}'
maxh: '0.05'
nsteps: '1000'
nstlist: '200'
npme: '0'
npme: '1'
size: '1536'

spack:
concretized: true
packages:
hipsycl:
spack_spec: hipsycl@23.10.0
compiler: default-compiler
spack_spec: hipsycl@0.9.4+rocm
compiler: compiler-rocmcc
gromacs:
spack_spec: [email protected] +mpi+openmp+rocm~hwloc~double amdgpu_target={rocm_arch}
compiler: default-compiler
spack_spec: [email protected] +mpi+openmp+sycl+rocm~hwloc~double amdgpu_target={rocm_arch}
compiler: compiler-rocmcc
environments:
gromacs:
packages:
- hip543
- hsa-rocr-dev543
- blas-rocm543
- lapack-rocm543
- mpi-rocm-no-gtl
- hipsycl
- blas-rocm
- lapack-rocm
- mpi-rocm-gtl
- fftw
- gromacs

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