MOLECULAR DYNAMICS PERFORMANCE GUIDE - COMPUTE CANADA

SOFTWARE DETAILS

ID Name Module Toolchain Instruction set
18 GROMACS.cuda gromacs/2021.2 gomklc-2020a avx512
22 GROMACS.cuda gromacs/2021.4 gofbc-2020a avx2
19 GROMACS.mpi gromacs/2021.2 gomkl-2020.a avx512
20 GROMACS.mpi gromacs/2021.4 gofb-2020a avx512
21 GROMACS.mpi gromacs/2021.4 gofb-2020a avx2
2 NAMD2.cuda namd-multicore/2.14 iimklc-2020a avx512
7 NAMD2.cuda namd-multicore/2.14 iimklc-2020a avx2
17 NAMD2.cuda namd-multicore/2.14 iccifortcuda-2020.1.114 avx2
23 NAMD2.cuda.ofi namd-ofi-smp/2.14 iimklc-2020a avx2
28 NAMD2.cuda.ucx namd-ucx-smp/2.14 iccifortcuda-2020.1.114 avx2
1 NAMD2.omp namd-multicore/2.14 iimkl-2020a avx512
8 NAMD2.omp namd-multicore/2.14 iimkl-2020a avx2
9 NAMD2.ucx namd-ucx/2.14 iimkl-2020a avx2
12 NAMD2.ucx namd-ucx/2.14 iimkl-2020a avx512
10 NAMD3.cuda binary_pack/3.0a9 --- -
26 OPENMM.cuda openmm/7.7.0 gofbc-2020.1.403.114 avx512
27 OPENMM.cuda openmm/7.7.0 gofbc-2020.1.403.114 avx2
3 PMEMD.cuda amber/20.9-20.15 gomklc-2020a avx512
13 PMEMD.cuda amber/20.12-20.15 gofbc-2020.1.403.114 avx2
15 PMEMD.cuda amber/20.12-20.15 gofbc-2020.1.403.114 avx512
11 PMEMD.cuda.MPI amber/20.9-20.15 gomklc-2020a avx512
14 PMEMD.cuda.MPI amber/20.12-20.15 gofbc-2020.1.403.114 avx2
16 PMEMD.cuda.MPI amber/20.12-20.15 gofbc-2020.1.403.114 avx512
4 PMEMD.mpi amber/20.9-20.15 gomkl-2020a avx512
5 PMEMD.mpi amber/20.9-20.15 gomkl-2020a avx2
24 SANDER.QUICK.cuda ambertools/21 gofbc-2020.1.403.114. avx2
25 SANDER.QUICK.cuda.MPI ambertools/21 gofbc-2020.1.403.114 avx2