ID | Software | Module | Toolch | Arch | Data | Speed | CPU | CPUeff | CPUY | GPUY | T | C | N | GPU | NVLink | Site |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99 | GROMACS.mpi | gromacs/2021.2 | gomkl | avx512 | 6n4o | 1.10e+01 | Xeon Gold 6148 | 63.2 | 9.96 | 0.0 | 40 | 1 | 1 | 0 | No | Niagara |
79 | GROMACS.cuda | gromacs/2021.4 | gofbc | avx2 | 6n4o | 1.09e+01 | EPYC 7413 | 13.3 | 0.0 | 0.251 | 1 | 1 | 1 | 1A100-SXM4 | Yes | Narval |
111 | PMEMD.mpi | amber/20.9-20.15 | gomkl | avx2 | 6n4o | 1.08e+01 | EPYC 7532 | 15.0 | 194.03 | 0.0 | 768 | 1 | 12 | 0 | Yes | Narval |
214 | OPENMM.cuda | openmm/8.0.0 | gofbc | avx2 | 6n4o | 1.06e+01 | Xeon E5-2650 | 100.0 | 0.0 | 0.258 | 1 | 1 | 1 | 1P100-PCIE | No | Cedar |
61 | GROMACS.cuda | gromacs/2021.2 | gomklc | avx512 | 6n4o | 1.04e+01 | Xeon Gold 6148 | 26.8 | 0.0 | 0.264 | 1 | 1 | 1 | 1V100-PCIE | No | Siku |
14 | PMEMD.mpi | amber/20.9-20.15 | gomkl | avx2 | 6n4o | 1.03e+01 | EPYC 7532 | 34.1 | 84.99 | 0.0 | 320 | 1 | 5 | 0 | Yes | Narval |
86 | GROMACS.cuda | gromacs/2021.4 | gofbc | avx2 | 6n4o | 1.03e+01 | EPYC 7413 | 34.9 | 0.0 | 0.266 | 4 | 3 | 1 | 1A100-SXM4 | Yes | Narval |
136 | OPENMM.cuda | openmm/7.7.0 | gofbc | avx2 | 6n4o | 1.03e+01 | Xeon E5-2650 | 100.0 | 0.0 | 0.267 | 1 | 1 | 1 | 1P100-PCIE | No | Cedar |
179 | NAMD2.ucx | namd-ucx/2.14 | iimkl | avx2 | 6n4o | 1.02e+01 | Xeon Gold 6238 | 67.4 | 47.27 | 0.0 | 176 | 1 | 4 | 0 | No | Graham |
55 | NAMD3.cuda | binary_pack/3.0a9 | - | - | 6n4o | 9.93e+00 | Xeon E5-2650 | 56.5 | 0.0 | 0.552 | 1 | 2 | 1 | 2P100-PCIE | No | Cedar |