{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 #22268

smoors · 2025-02-06T11:34:38Z

(created using eb --new-pr)

depends on either one of the following easyblock PRs:

allow installing from commit for LAMMPS easybuild-easyblocks#3582

or:

LAMMPS: generate version from the source files when using software-commit easybuild-easyblocks#3485

github-actions · 2025-02-06T11:35:11Z

Updated software `LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb`

Diff against LAMMPS-29Aug2024-foss-2023b-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024-foss-2023b-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024-foss-2023b-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
index 177e6b4d2c..2c1ee744e8 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024-foss-2023b-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
@@ -1,66 +1,65 @@
 name = 'LAMMPS'
-version = '29Aug2024'
-versionsuffix = '-kokkos'
+version = '28Oct2024'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos-mace%s' % _cuda_suffix
+_commit = 'f51963a'
 
-homepage = 'https://www.lammps.org'
-description = """LAMMPS is a classical molecular dynamics code, and an acronym
-for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
-potentials for solid-state materials (metals, semiconductors) and soft matter
-(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
-used to model atoms or, more generically, as a parallel particle simulator at
-the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
-parallel using message-passing techniques and a spatial-decomposition of the
-simulation domain. The code is designed to be easy to modify or extend with new
-functionality.
-"""
+homepage = 'https://mace-docs.readthedocs.io/en/latest/guide/lammps.html'
+description = """ACEsuit fork of LAMMPS for using MACE in LAMMPS"""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
-toolchainopts = {'openmp': True, 'usempi': True}
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True}
 
-# 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+sources = [{
+    'source_urls': ['https://github.com/ACEsuit/lammps/archive'],
+    'download_filename': '%s.tar.gz' % _commit,
+    'filename': SOURCE_TAR_GZ,
+}]
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
 ]
 checksums = [
-    {'stable_29Aug2024.tar.gz': '6112e0cc352c3140a4874c7f74db3c0c8e30134024164509ecf3772b305fde2e'},
+    {'LAMMPS-28Oct2024.tar.gz': '43d1432782806ddae40a9f8fd3a7c7c0dc2fad0c74c440e1b189f42b33da2777'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
 ]
 
 builddependencies = [
-    ('CMake', '3.27.6'),
-    ('pkgconf', '2.0.3'),
-    ('archspec', '0.2.2'),
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+    ('archspec', '0.2.5'),
 ]
 dependencies = [
-    ('Python', '3.11.5'),
-    ('libpng', '1.6.40'),
-    ('libjpeg-turbo', '3.0.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('UCX-CUDA', '1.14.1', _cuda_suffix),
+    ('NCCL', '2.18.3', _cuda_suffix),
+    ('Python', '3.11.3'),
+    ('libpng', '1.6.39'),
+    ('libjpeg-turbo', '2.1.5.1'),
     ('netCDF', '4.9.2'),
     ('GSL', '2.7'),
     ('zlib', '1.2.13'),
-    ('gzip', '1.13'),
-    ('cURL', '8.3.0'),
-    ('HDF5', '1.14.3'),
+    ('gzip', '1.12'),
+    ('cURL', '8.0.1'),
+    ('HDF5', '1.14.0'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.11.5'),
+    ('libxml2', '2.11.4'),
     ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
     ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.2'),
-    ('SciPy-bundle', '2023.11'),
+    ('PLUMED', '2.9.0'),
+    ('SciPy-bundle', '2023.07'),
     # VTK package is auto-disabled if this dep is not available
     ('VTK', '9.3.0'),
     # We use a custom build of MDI
-    ('MDI', '1.4.29'),
+    ('MDI', '1.4.26'),
+    ('PyTorch', '2.1.2', _cuda_suffix),
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch
     dependencies += [
-        ('tbb', '2021.13.0'),
+        ('tbb', '2021.11.0'),
         ('ScaFaCoS', '1.0.4'),
     ]
 
@@ -70,8 +69,7 @@ if ARCH == 'x86_64':
 
 # OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
 # which is claimed to be faster in pure MPI calculations
-# configopts  = "-DKokkos_ENABLE_SERIAL=yes "
-
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
 
 # packages auto-enabled by easyblock
 # 'GPU'    - if cuda package is present and kokkos is disabled
@@ -119,7 +117,8 @@ general_packages = [
     'KSPACE',
     'LATBOLTZ',
     'LEPTON',
-    'MACHDYN',
+    # installation fails with MACHDYN on zen2
+    # 'MACHDYN',
     'MANIFOLD',
     'MANYBODY',
     'MC',
@@ -132,6 +131,7 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
+    'ML-MACE',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -174,4 +174,15 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
+configopts = ' '.join([
+    '-D CMAKE_CXX_STANDARD=17',
+    '-D CMAKE_CXX_STANDARD_REQUIRED=ON',
+    '-D CMAKE_CXX_COMPILER=%(start_dir)s/lib/kokkos/bin/nvcc_wrapper',
+    '-D CMAKE_PREFIX_PATH=$EBROOTPYTORCH/lib/python%(pyshortver)s/site-packages/torch',
+])
+
 moduleclass = 'chem'

Diff against LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
index a352e5a1b1..2c1ee744e8 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
@@ -1,36 +1,27 @@
 name = 'LAMMPS'
-version = '2Aug2023_update2'
+version = '28Oct2024'
 _cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+versionsuffix = '-kokkos-mace%s' % _cuda_suffix
+_commit = 'f51963a'
 
-homepage = 'https://www.lammps.org'
-description = """LAMMPS is a classical molecular dynamics code, and an acronym
-for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
-potentials for solid-state materials (metals, semiconductors) and soft matter
-(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
-used to model atoms or, more generically, as a parallel particle simulator at
-the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
-parallel using message-passing techniques and a spatial-decomposition of the
-simulation domain. The code is designed to be easy to modify or extend with new
-functionality.
-"""
+homepage = 'https://mace-docs.readthedocs.io/en/latest/guide/lammps.html'
+description = """ACEsuit fork of LAMMPS for using MACE in LAMMPS"""
 
 toolchain = {'name': 'foss', 'version': '2023a'}
-toolchainopts = {'openmp': True, 'usempi': True}
+toolchainopts = {'usempi': True}
 
-# 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+sources = [{
+    'source_urls': ['https://github.com/ACEsuit/lammps/archive'],
+    'download_filename': '%s.tar.gz' % _commit,
+    'filename': SOURCE_TAR_GZ,
+}]
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'LAMMPS-28Oct2024.tar.gz': '43d1432782806ddae40a9f8fd3a7c7c0dc2fad0c74c440e1b189f42b33da2777'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
-    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
-     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [
@@ -63,6 +54,7 @@ dependencies = [
     ('VTK', '9.3.0'),
     # We use a custom build of MDI
     ('MDI', '1.4.26'),
+    ('PyTorch', '2.1.2', _cuda_suffix),
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch
@@ -77,8 +69,7 @@ if ARCH == 'x86_64':
 
 # OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
 # which is claimed to be faster in pure MPI calculations
-# configopts  = "-DKokkos_ENABLE_SERIAL=yes "
-
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
 
 # packages auto-enabled by easyblock
 # 'GPU'    - if cuda package is present and kokkos is disabled
@@ -126,7 +117,8 @@ general_packages = [
     'KSPACE',
     'LATBOLTZ',
     'LEPTON',
-    'MACHDYN',
+    # installation fails with MACHDYN on zen2
+    # 'MACHDYN',
     'MANIFOLD',
     'MANYBODY',
     'MC',
@@ -139,6 +131,7 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
+    'ML-MACE',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -185,4 +178,11 @@ general_packages = [
 # note: only the highest capability will be used
 # cuda_compute_capabilities = ['9.0']
 
+configopts = ' '.join([
+    '-D CMAKE_CXX_STANDARD=17',
+    '-D CMAKE_CXX_STANDARD_REQUIRED=ON',
+    '-D CMAKE_CXX_COMPILER=%(start_dir)s/lib/kokkos/bin/nvcc_wrapper',
+    '-D CMAKE_PREFIX_PATH=$EBROOTPYTORCH/lib/python%(pyshortver)s/site-packages/torch',
+])
+
 moduleclass = 'chem'

Diff against LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
index ea0378fb80..2c1ee744e8 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb
@@ -1,35 +1,27 @@
 name = 'LAMMPS'
-version = '2Aug2023_update2'
-versionsuffix = '-kokkos'
+version = '28Oct2024'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos-mace%s' % _cuda_suffix
+_commit = 'f51963a'
 
-homepage = 'https://www.lammps.org'
-description = """LAMMPS is a classical molecular dynamics code, and an acronym
-for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
-potentials for solid-state materials (metals, semiconductors) and soft matter
-(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
-used to model atoms or, more generically, as a parallel particle simulator at
-the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
-parallel using message-passing techniques and a spatial-decomposition of the
-simulation domain. The code is designed to be easy to modify or extend with new
-functionality.
-"""
+homepage = 'https://mace-docs.readthedocs.io/en/latest/guide/lammps.html'
+description = """ACEsuit fork of LAMMPS for using MACE in LAMMPS"""
 
 toolchain = {'name': 'foss', 'version': '2023a'}
-toolchainopts = {'openmp': True, 'usempi': True}
+toolchainopts = {'usempi': True}
 
-# 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+sources = [{
+    'source_urls': ['https://github.com/ACEsuit/lammps/archive'],
+    'download_filename': '%s.tar.gz' % _commit,
+    'filename': SOURCE_TAR_GZ,
+}]
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'LAMMPS-28Oct2024.tar.gz': '43d1432782806ddae40a9f8fd3a7c7c0dc2fad0c74c440e1b189f42b33da2777'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
-    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
-     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [
@@ -38,6 +30,9 @@ builddependencies = [
     ('archspec', '0.2.5'),
 ]
 dependencies = [
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('UCX-CUDA', '1.14.1', _cuda_suffix),
+    ('NCCL', '2.18.3', _cuda_suffix),
     ('Python', '3.11.3'),
     ('libpng', '1.6.39'),
     ('libjpeg-turbo', '2.1.5.1'),
@@ -59,6 +54,7 @@ dependencies = [
     ('VTK', '9.3.0'),
     # We use a custom build of MDI
     ('MDI', '1.4.26'),
+    ('PyTorch', '2.1.2', _cuda_suffix),
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch
@@ -73,8 +69,7 @@ if ARCH == 'x86_64':
 
 # OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
 # which is claimed to be faster in pure MPI calculations
-# configopts  = "-DKokkos_ENABLE_SERIAL=yes "
-
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
 
 # packages auto-enabled by easyblock
 # 'GPU'    - if cuda package is present and kokkos is disabled
@@ -122,7 +117,8 @@ general_packages = [
     'KSPACE',
     'LATBOLTZ',
     'LEPTON',
-    'MACHDYN',
+    # installation fails with MACHDYN on zen2
+    # 'MACHDYN',
     'MANIFOLD',
     'MANYBODY',
     'MC',
@@ -135,6 +131,7 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
+    'ML-MACE',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -177,4 +174,15 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
+configopts = ' '.join([
+    '-D CMAKE_CXX_STANDARD=17',
+    '-D CMAKE_CXX_STANDARD_REQUIRED=ON',
+    '-D CMAKE_CXX_COMPILER=%(start_dir)s/lib/kokkos/bin/nvcc_wrapper',
+    '-D CMAKE_PREFIX_PATH=$EBROOTPYTORCH/lib/python%(pyshortver)s/site-packages/torch',
+])
+
 moduleclass = 'chem'

smoors · 2025-02-07T10:39:58Z

Test report by @smoors
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3582
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node403.hydra.os - Linux Rocky Linux 8.10, x86_64, AMD EPYC 7282 16-Core Processor (zen2), 1 x NVIDIA NVIDIA A100-PCIE-40GB, 550.90.07, Python 3.6.8
See https://gist.github.com/smoors/3fb1612a854bf563406eefdd2d9a7a90 for a full test report.

smoors · 2025-02-08T13:05:55Z

Test report by @smoors
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3485
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node401.hydra.os - Linux Rocky Linux 8.10, x86_64, AMD EPYC 7282 16-Core Processor (zen2), 1 x NVIDIA NVIDIA A100-PCIE-40GB, 550.90.07, Python 3.6.8
See https://gist.github.com/smoors/8bd4d7753167c2d4ca414a44a71923a7 for a full test report.

smoors · 2025-02-08T15:09:22Z

@boegelbot please test @ jsc-zen3-a100
EB_ARGS="--include-easyblocks-from-pr=3485 --cuda-compute-capabilities=8.0"

boegelbot · 2025-02-08T15:10:09Z

@smoors: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=22268 EB_ARGS="--include-easyblocks-from-pr=3485 --cuda-compute-capabilities=8.0" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22268 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5681

Test results coming soon (I hope)...

- notification for comment with ID 2645773264 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-02-08T16:01:06Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3485
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.42.06, Python 3.9.21
See https://gist.github.com/boegelbot/d840ea9eac718409fc6f500744721775 for a full test report.

adding easyconfigs: LAMMPS-28Oct2024-foss-2023a-kokkos--CUDA-12.1.1.eb

7147b33

smoors added the update label Feb 6, 2025

smoors marked this pull request as draft February 6, 2025 13:44

Samuel Moors and others added 5 commits February 7, 2025 09:32

update

9779c92

update

fe30d9a

delete old easyconfig

a8e6c6d

delete old easyconfig

c596bf2

update

779b495

smoors marked this pull request as ready for review February 7, 2025 11:02

smoors mentioned this pull request Feb 7, 2025

allow installing from commit for LAMMPS easybuilders/easybuild-easyblocks#3582

Merged

update

76fcc10

github-actions bot removed the update label Feb 8, 2025

update

b338b71

github-actions bot added the update label Feb 8, 2025

update

cbb5097

smoors marked this pull request as draft February 8, 2025 11:53

update

3599442

github-actions bot removed the update label Feb 8, 2025

update

98b326c

github-actions bot added the update label Feb 8, 2025

smoors marked this pull request as ready for review February 10, 2025 09:02

smoors mentioned this pull request Feb 10, 2025

LAMMPS with MACE vscentrum/vsc-software-stack#503

Open

2 tasks

hajgato approved these changes Feb 11, 2025

View reviewed changes

hajgato added this to the release after 4.9.4 milestone Feb 11, 2025

hajgato merged commit 2d07ab4 into easybuilders:develop Feb 11, 2025
10 checks passed

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 #22268

{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 #22268

smoors commented Feb 6, 2025 •

edited

Loading

github-actions bot commented Feb 6, 2025 •

edited

Loading

smoors commented Feb 7, 2025

smoors commented Feb 8, 2025

smoors commented Feb 8, 2025

boegelbot commented Feb 8, 2025

boegelbot commented Feb 8, 2025

{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 #22268

{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 #22268

Conversation

smoors commented Feb 6, 2025 • edited Loading

github-actions bot commented Feb 6, 2025 • edited Loading

Updated software LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb

smoors commented Feb 7, 2025

smoors commented Feb 8, 2025

smoors commented Feb 8, 2025

boegelbot commented Feb 8, 2025

boegelbot commented Feb 8, 2025

smoors commented Feb 6, 2025 •

edited

Loading

github-actions bot commented Feb 6, 2025 •

edited

Loading

Updated software `LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb`