enhance LAMMPS easyblock dynamically add ARMV81 and A64FX to Kokkos CPU mapping based on LAMMPS version + fix installation of Python bindings for LAMMPS >= 2Aug2023 + fix sanity check by doing MPI_Finalize
#3036
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easybuild/easyblocks/l/lammps.py
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| @@ -118,6 +118,8 @@ | |||
| 'zen2': 'ZEN2', | |||
| 'zen3': 'ZEN3', | |||
| 'power9le': 'POWER9', | |||
| 'neoverse_n1': 'ARMV81', | |||
| 'neoverse_v1': 'ARMV81', | |||
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@laraPPr Did you check whether more recent LAMMPS versions supported better targets for neoverse_v1?
If so, we can refine this for more recent LAMMPS versions (or use a better target by default, and fall back to ARMV81 for older LAMMPS versions).
Should we also include A64FX here (which archspec should recognize as such by producing a64fx, see https://github.com/archspec/archspec-json/blob/d844bb36b21dfb9ff5d04727edfc08f592fc06af/cpu/microarchitectures.json#L2716
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Recent LAMMPS mapping is at https://docs.lammps.org/Build_extras.html#available-architecture-settings
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Added the most recent mappings but they do not seem to include better targets for neoverse_v1
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We are in a tricky situation here as you also need to update the KOKKOS_CPU_MAPPING and KOKKOS_GPU_ARCH_TABLE to match up the new architectures introduced but this has to be done in a backwards compatible way. Probably we need to allow that the values of these dictionaries may be dictionaries themselves with version keys and the appropriate return values.
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Should I than test this easyblock with older easyconfigs of LAMMPS to see if anything is broken?
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Or update the "constants" based on the LAMMPS version in the easyblock constructor?
Maybe using constants was just wrong here, and it needs to be done via class variables like self.kokkos_cpu_mapping instead?
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We could start doing something like this to update the mapping for particular versions of LAMMPS:
def update_kokkos_cpu_mapping(self):
if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('2Aug2023')):
self.kokkos_cpu_mapping['a64fx'] = 'A64FX'
def __init__(self, *args, **kwargs):
"""LAMMPS easyblock constructor: determine whether we should build with CUDA support enabled."""
super(EB_LAMMPS, self).__init__(*args, **kwargs)
self.kokkos_cpu_mapping = copy.deepcopy(KOKKOS_CPU_MAPPING)
self.update_kokkos_cpu_mapping()and keep KOKKOS_CPU_MAPPING as is, assuming that it's correct for all LAMMPS versions we care about
ARMV81 is supported since stable_29Oct2020 it seems, see lammps/lammps@60864e3
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ARMv80, ARMv81, ARMv8-ThunderX are actually supported since stable_31Mar2017, see lammps/lammps@a9f0b7d
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ARMv8-TX2 is available since stable_29sep2021 (see lammps/lammps@39786b1) and A64FX is available since stable_29Sep2021 (see lammps/lammps@eea14c5)
easybuild/easyblocks/l/lammps.py
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| @@ -118,6 +118,8 @@ | |||
| 'zen2': 'ZEN2', | |||
| 'zen3': 'ZEN3', | |||
| 'power9le': 'POWER9', | |||
| 'neoverse_n1': 'ARMV81', | |||
| 'neoverse_v1': 'ARMV81', | |||
There was a problem hiding this comment.
We are in a tricky situation here as you also need to update the KOKKOS_CPU_MAPPING and KOKKOS_GPU_ARCH_TABLE to match up the new architectures introduced but this has to be done in a backwards compatible way. Probably we need to allow that the values of these dictionaries may be dictionaries themselves with version keys and the appropriate return values.
… scheme2Aug2023_update2
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Test report by @branfosj Overview of tested easyconfigs (in order)
Build succeeded for 2 out of 2 (1 easyconfigs in total) |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 1 out of 1 (1 easyconfigs in total) |
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Test report by @branfosj Overview of tested easyconfigs (in order)
Build succeeded for 5 out of 5 (1 easyconfigs in total) |
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Test report by @branfosj Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
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Test report by @branfosj Overview of tested easyconfigs (in order)
Build succeeded for 1 out of 1 (1 easyconfigs in total) |
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Test report by @branfosj Overview of tested easyconfigs (in order)
Build succeeded for 1 out of 1 (1 easyconfigs in total) |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 1 out of 1 (1 easyconfigs in total) |
Co-authored-by: ocaisa <[email protected]>
Co-authored-by: ocaisa <[email protected]>
Co-authored-by: ocaisa <[email protected]>
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Just tested on ARM but it failed see: |
The arch detection was done correctly. So the changes made to the easybuild are not causing the failure |
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LAMMPS now build correctly on ARM and x86_64 in EESSI: |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 4 out of 4 (4 easyconfigs in total) |
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This took a while, thanks for your patience @laraPPr ! |
boegel
changed the title
ARMV81 and A64FX to Kokkos CPU mapping based on LAMMPS version + fix installation of Python bindings for LAMMPS >= 2Aug2023ARMV81 and A64FX to Kokkos CPU mapping based on LAMMPS version + fix installation of Python bindings for LAMMPS >= 2Aug2023 + fix sanity check by doing MPI_Finalize
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