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Verzija | Implementacija | Modul | Napomena |
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5.1.4 | single precision multithread | gromacs/5.1.4 | Koristiti isključivo uz *mpisingle |
5.1.4 | double precision multithread | gromacs/5.1.4-double | Koristiti isključivo uz *mpisingle |
5.1.4 | single precision MPI | gromacs/5.1.4-mvapich22 | |
5.1.4 | double precision MPI | gromacs/5.1.4-mvapich22-double | |
2018.4 | single precision multithread | gromacs/2018.4 | Koristiti isključivo uz *mpisingle |
2018.4 | double precision multithread | gromacs/2018.4-double | Koristiti isključivo uz *mpisingle |
2018.4 | single precision MPI | gromacs/2018.4-mvapich22 | |
2018.4 | double precision MPI | gromacs/2018.4-mvapich22-double | |
2018.4 | single precision multithread + GPU | gromacs/2018.4-gpu | Koristiti isključivo uz gpusingle |
2018.4 | single precision MPI + GPU | gromacs/2018.4-mvapich2-gpu | |
2018.6 | single precision multithread + Plumed | gromacs/2018.6 | Koristiti isključivo uz *mpisingle |
2018.6 | double precision multithread + Plumed | gromacs/2018.6-double | Koristiti isključivo uz *mpisingle |
2018.6 | single precision MPI + Plumed | gromacs/2018.6-mvapich22 | |
2018.6 | double precision MPI + Plumed | gromacs/2018.6-mvapich22-double | |
2018.6 | single precision multithread + GPU + Plumed | gromacs/2018.6-gpu | Koristiti isključivo uz gpusingle |
2018.6 | single precision MPI + GPU + Plumed | gromacs/2018.6-mvapich2-gpu | |
2020.6 | single precision MPI + OpenMP+ Plumed | gromacs/2020.6 | |
2020.6 | double precision MPI +OpenMP + Plumed | gromacs/2020.6-double | |
2020.6 | single precision multithread + GPU + Plumed | gromacs/2020.6-gpu | Koristiti isključivo uz gpusingle |
2020.6 | single precision MPI + GPU + Plumed | gromacs/2020.6-mvapich22-gpu | |
2021.4 | mixed precision MPI + OpenMP + Plumed | gromacs/2021.4-mvapich22 | |
2021.4 | double precision MPI + OpenMP + Plumed | gromacs/2021.4-mvapich22-double | |
2021.4 | mixed precision multithread + GPU + Plumed | gromacs/2021.4-gpu | Koristiti isključivo uz gpusingle |
2021.4 | mixed precision MPI + GPU + Plumed | gromacs/2021.4-mvapich22-gpu | |
2022 | mixed precision MPI + OpenMP | gromacs/2022 | |
2022 | mixed precision multithread + GPU | gromacs/2022-gpu | Koristiti isključivo uz gpusingle |
CPU verzije
Primjer korištenja višedretvene verzije:
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Ukoliko neki od novijih CPU Gromacs module-a:
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