Add gromacs@2022.6 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/gpu/b #101
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A user requested an updated version of GROMACS for their work [1][2][3]. We decided it may be useful to deploy one for all users on the system in the expanse/0.17.3/gpu/b production instance. At the time of this commit, GROMACS v2022.6 was the latest release from the 2022.x version series, which was released on Tuesday, July 11th, 2023 [4]. The build was tested successfully via my shared Spack instance configuration for expanse/0.17.3/gpu/b. And the standard water benchmark performance was observed within expected ns/day ranges. We will likely deploy the same version in expanse/0.17.3/cpu/b as well to mirror the instance configruations and options as closely as possible. [1] #100 [2] https://sdsc.zendesk.com/agent/tickets/29944 [3] https://sdsc.zendesk.com/agent/tickets/26289 [4] https://manual.gromacs.org
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A user requested an updated version of GROMACS for their work [1][2][3]. We decided it may be useful to deploy one for all users on the system in the expanse/0.17.3/gpu/b production instance. At the time of this commit, GROMACS v2022.6 was the latest release from the 2022.x version series, which was released on Tuesday, July 11th, 2023 [4].
The build was tested successfully via my shared Spack instance configuration for expanse/0.17.3/gpu/b. And the standard water benchmark performance was observed within expected ns/day ranges. We will likely deploy the same version in expanse/0.17.3/cpu/b as well to mirror the instance configruations and options as closely as possible.
[1] #100
[2] https://sdsc.zendesk.com/agent/tickets/29944
[3] https://sdsc.zendesk.com/agent/tickets/26289
[4] https://manual.gromacs.org