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Comment: + v2023 (CPU + GPU)

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VerzijaImplementacijaModulNapomena
5.1.4single precision multithreadgromacs/5.1.4Koristiti isključivo uz *mpisingle
5.1.4double precision multithreadgromacs/5.1.4-doubleKoristiti isključivo uz *mpisingle
5.1.4single precision MPIgromacs/5.1.4-mvapich22
5.1.4double precision MPIgromacs/5.1.4-mvapich22-double
2018.4single precision multithreadgromacs/2018.4Koristiti isključivo uz *mpisingle
2018.4double precision multithreadgromacs/2018.4-doubleKoristiti isključivo uz *mpisingle
2018.4single precision MPIgromacs/2018.4-mvapich22
2018.4double precision MPIgromacs/2018.4-mvapich22-double
2018.4single precision multithread + GPUgromacs/2018.4-gpuKoristiti isključivo uz gpusingle
2018.4single precision MPI + GPUgromacs/2018.4-mvapich2-gpu
2018.6single precision multithread + Plumedgromacs/2018.6Koristiti isključivo uz *mpisingle
2018.6double precision multithread + Plumedgromacs/2018.6-doubleKoristiti isključivo uz *mpisingle
2018.6single precision MPI + Plumedgromacs/2018.6-mvapich22
2018.6double precision MPI + Plumedgromacs/2018.6-mvapich22-double
2018.6single precision multithread + GPU + Plumedgromacs/2018.6-gpuKoristiti isključivo uz gpusingle
2018.6single precision MPI + GPU + Plumedgromacs/2018.6-mvapich2-gpu
2020.6single precision MPI + OpenMP+ Plumedgromacs/2020.6
2020.6double precision MPI +OpenMP + Plumedgromacs/2020.6-double
2020.6single precision multithread + GPU + Plumedgromacs/2020.6-gpuKoristiti isključivo uz gpusingle
2020.6single precision MPI + GPU + Plumedgromacs/2020.6-mvapich22-gpu
2021.4mixed precision MPI + OpenMP + Plumedgromacs/2021.4-mvapich22
2021.4double precision MPI + OpenMP + Plumedgromacs/2021.4-mvapich22-double
2021.4mixed precision multithread + GPU + Plumedgromacs/2021.4-gpuKoristiti isključivo uz gpusingle
2021.4mixed precision MPI + GPU + Plumedgromacs/2021.4-mvapich22-gpu
2021.4mixed precision MPI + Plumed (2.8.0, svi moduli)gromacs/2021.4-mvapich2-fullplumed
2021.4mixed precision MPI + GPU + Plumed (2.8.0, svi moduli)gromacs/2021.4-mvapich2-gpu-fullplumed
2022mixed precision MPI + OpenMPgromacs/2022
2022mixed precision multithread + GPUgromacs/2022-gpuKoristiti isključivo uz gpusingle
2022mixed precision MPI + GPUgromacs/2022-mvapich22
2023mixed precision MPI + OpenMPgromacs/2023
2023mixed precision MPI + GPUgromacs/2023-gpu

CPU verzije

Primjer korištenja višedretvene verzije:

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Warning
titleVažno

Gromacs verzija 5.1.4 zahtijeva parametar "-nice 0", kod novijih verzija taj parametar nije potreban.

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  • gromacs/2020.6
  • gromacs/2021.4-mvapich22

koristite u *mpisingle paralelnom okruženju, broj jezgri zadajete korištenjem zastavice -ntomp:


Warning
titleVažno

Ukoliko neki od novijih CPU Gromacs module-a:

  • gromacs/2020.6
  • gromacs/2021.4-mvapich22
  • gromacs/2022

koristite u *mpisingle paralelnom okruženju, broj jezgri zadajete korištenjem zastavice -ntomp:

Code Block
#$ -pe *mpisingle 8

module load gromacs/2021.4-mvapich22
gmx mdrun -ntomp $NSLOTS -v -c conf30.gro -s topol30.tpr -px pullx30.xvg -pf pullf30.xvg -g md30.log -e ener30.edr -x traj30.xtc -cpi state.cpt -append


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