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- | === Gromacs 2023.2=== | + | === Gromacs 2023.2/2023.3=== |
- | Several versions of the [[ http:// | + | Several versions of the [[ http:// |
- | These results reflect four separate installations that are autoselected by the module at runtime. Multiple node runs are not yet tested and will require a machinefile as shown in [[mpi|mpi]]. | + | These results reflect four separate installations that are autoselected by the module at runtime. Multiple node runs are not yet tested and will require a ``machinefile`` and possibly ``-genv`` |
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< | < | ||
+ | |||
Node Type | Node Type | ||
- | 32-core dual Intel 6130 | + | 32-core dual Intel 6130 |
32-core dual Intel 6130 | 32-core dual Intel 6130 | ||
64-core dual AMD 7543 | 64-core dual AMD 7543 | ||
Line 14: | Line 15: | ||
With $NC=32 or 64 physical cores: | With $NC=32 or 64 physical cores: | ||
CPU: | CPU: | ||
+ | |||
module load intel/ | module load intel/ | ||
OMP_NUM_THREADS=1 mpirun -np $NC gmx_mpi mdrun -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr | OMP_NUM_THREADS=1 mpirun -np $NC gmx_mpi mdrun -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr | ||
Single GPU: | Single GPU: | ||
- | nvidia-smi -c 0 #shared mode# | + | |
+ | sudo nvidia-smi -c 0 #set shared mode# | ||
module load gcc/11.2.1 cuda/12.1 impi/19.0.9 python/ | module load gcc/11.2.1 cuda/12.1 impi/19.0.9 python/ | ||
OMP_NUM_THREADS=$NC gmx_mpi mdrun -nb gpu -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr | OMP_NUM_THREADS=$NC gmx_mpi mdrun -nb gpu -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr | ||
</ | </ |