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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`` and possibly ``-genv`` as shown in [[mpi|mpi]]. These versions are compiled with OpenMP but OMP\_NUM\_THREADS> | + | 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`` as shown in [[mpi|mpi]]. These versions are compiled with OpenMP but OMP\_NUM\_THREADS> |
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< | < | ||
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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 | ||
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- | gromacs/ | ||
- | CPU version with gcc or GPU version with icx have not been compiled. | ||
</ | </ |