Translations:GROMACS/104/en
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| GROMACS version | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|
| gromacs/2024.1 | StdEnv/2023 gcc/12.3 openmpi/4.1.5 gromacs/2024.1 |
StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 gromacs/2024.1 |
GCC, FlexiBLAS & FFTW |
| gromacs/2023.3 | StdEnv/2023 gcc/12.3 openmpi/4.1.5 gromacs/2023.3 |
StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 gromacs/2023.3 |
GCC, FlexiBLAS & FFTW |
| GROMACS version | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|
| gromacs/2023.2 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2023.2 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023.2 |
GCC, FlexiBLAS & FFTW |
| gromacs/2023 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2023 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023 |
GCC, FlexiBLAS & FFTW |
| gromacs/2022.3 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2022.3 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2022.3 |
GCC, FlexiBLAS & FFTW |
| gromacs/2022.2 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2022.2 |
GCC, FlexiBLAS & FFTW | |
| gromacs/2021.6 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2021.6 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2021.6 |
GCC, FlexiBLAS & FFTW |
| gromacs/2021.4 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2021.4 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2021.4  |
GCC, FlexiBLAS & FFTW |
| gromacs/2021.2 | StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2021.2 |
GCC, FlexiBLAS & FFTW | |
| gromacs/2021.2 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2021.2 |
StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs/2021.2 |
GCC & MKL |
| gromacs/2020.6 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2020.6 |
StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2020.6 |
GCC, FlexiBLAS & FFTW |
| gromacs/2020.4 | StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2020.4 |
GCC, FlexiBLAS & FFTW | |
| gromacs/2020.4 | StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2020.4 |
StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs/2020.4 |
GCC & MKL |
Deprecated
This software environment is no longer supported.
| GROMACS version | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|
| gromacs/2020.2 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs/2020.2 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs/2020.2 |
GCC & MKL |
| gromacs/2019.6 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs/2019.6 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs/2019.6 |
GCC & MKL |
| gromacs/2019.3 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs/2019.3 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs/2019.3 |
GCC & MKL ‡ |
| gromacs/2018.7 | StdEnv/2018.3 gcc/7.3.0 openmpi/3.1.2 gromacs/2018.7 |
StdEnv/2018.3 gcc/7.3.0 cuda/10.0.130 openmpi/3.1.2 gromacs/2018.7 |
GCC & MKL |
Deprecated
This software environment is no longer supported.
| GROMACS version | modules for running on CPUs | modules for running on GPUs (CUDA) | Notes |
|---|---|---|---|
| gromacs/2018.3 | StdEnv/2016.4 gcc/6.4.0 openmpi/2.1.1 gromacs/2018.3 |
StdEnv/2016.4 gcc/6.4.0 cuda/9.0.176 openmpi/2.1.1 gromacs/2018.3 |
GCC & FFTW |
| gromacs/2018.2 | StdEnv/2016.4 gcc/6.4.0 openmpi/2.1.1 gromacs/2018.2 |
StdEnv/2016.4 gcc/6.4.0 cuda/9.0.176 openmpi/2.1.1 gromacs/2018.2 |
GCC & FFTW |
| gromacs/2018.1 | StdEnv/2016.4 gcc/6.4.0 openmpi/2.1.1 gromacs/2018.1 |
StdEnv/2016.4 gcc/6.4.0 cuda/9.0.176 openmpi/2.1.1 gromacs/2018.1 |
GCC & FFTW |
| gromacs/2018 | StdEnv/2016.4 gromacs/2018 |
StdEnv/2016.4 cuda/9.0.176 gromacs/2018 |
Intel & MKL |
| gromacs/2016.5 | StdEnv/2016.4 gcc/6.4.0 openmpi/2.1.1 gromacs/2016.5 |
StdEnv/2016.4 gcc/6.4.0 cuda/9.0.176 openmpi/2.1.1 gromacs/2016.5 |
GCC & FFTW |
| gromacs/2016.3 | StdEnv/2016.4 gromacs/2016.3 |
StdEnv/2016.4 cuda/8.0.44 gromacs/2016.3 |
Intel & MKL |
| gromacs/5.1.5 | StdEnv/2016.4 gromacs/5.1.5 |
StdEnv/2016.4 cuda/8.0.44 gromacs/5.1.5 |
Intel & MKL |
| gromacs/5.1.4 | StdEnv/2016.4 gromacs/5.1.4 |
StdEnv/2016.4 cuda/8.0.44 gromacs/5.1.4 |
Intel & MKL |
| gromacs/5.0.7 | StdEnv/2016.4 gromacs/5.0.7 |
StdEnv/2016.4 cuda/8.0.44 gromacs/5.0.7 |
Intel & MKL |
| gromacs/4.6.7 | StdEnv/2016.4 gromacs/4.6.7 |
StdEnv/2016.4 cuda/8.0.44 gromacs/4.6.7 |
Intel & MKL |
| gromacs/4.6.7 | StdEnv/2016.4 gcc/5.4.0 openmpi/2.1.1 gromacs/4.6.7 |
StdEnv/2016.4 gcc/5.4.0 cuda/8.0 openmpi/2.1.1 gromacs/4.6.7 |
GCC & MKL & ThreadMPI |