Translations:GROMACS/103/en
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| GROMACS | PLUMED | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|---|
| v2023.5 | v2.9.2 | StdEnv/2023 gcc/12.3 openmpi/4.1.5 gromacs-plumed/2023.5 |
StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 gromacs-plumed/2023.5 |
GCC, FlexiBLAS & FFTW |
| v2020.7 | v2.8.5 | StdEnv/2023 gcc/12.3 openmpi/4.1.5 gromacs-plumed/2020.7 |
StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 gromacs-plumed/2020.7 |
GCC, FlexiBLAS & FFTW |
| GROMACS | PLUMED | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|---|
| v2022.6 | v2.8.3 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2022.6 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs-plumed/2022.6 |
GCC, FlexiBLAS & FFTW |
| v2022.3 | v2.8.1 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2022.3 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs-plumed/2022.3 |
GCC, FlexiBLAS & FFTW |
| v2021.6 | v2.7.4 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2021.6 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs-plumed/2021.6 |
GCC, FlexiBLAS & FFTW |
| v2021.4 | v2.7.3 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2021.4 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs-plumed/2021.4 |
GCC, FlexiBLAS & FFTW |
| v2021.2 | v2.7.1 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2021.2 |
StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs-plumed/2021.2 |
GCC & MKL |
| v2019.6 | v2.6.2 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs-plumed/2019.6 |
StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs-plumed/2019.6 |
GCC & MKL |
Deprecated
These software environments are no longer supported.
| GROMACS | PLUMED | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|---|
| v2019.6 | v2.5.4 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs-plumed/2019.6 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs-plumed/2019.6 |
GCC & MKL |
| v2019.5 | v2.5.3 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs-plumed/2019.5 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs-plumed/2019.5 |
GCC & MKL |
| v2018.1 | v2.4.2 | StdEnv/2016.4 gcc/6.4.0 openmpi/2.1.1 gromacs-plumed/2018.1 |
StdEnv/2016.4 gcc/6.4.0 cuda/9.0.176 openmpi/2.1.1 gromacs-plumed/2018.1 |
GCC & FFTW |
| v2016.3 | v2.3.2 | StdEnv/2016.4 intel/2016.4 openmpi/2.1.1 gromacs-plumed/2016.3 |
StdEnv/2016.4 intel/2016.4 cuda/8.0.44 openmpi/2.1.1 gromacs-plumed/2016.3 |
Intel & MKL |