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cluster:175 [2018/09/21 15:16] hmeij07 [Lammps] |
cluster:175 [2018/09/21 19:13] hmeij07 [Gromacs] |
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==== Gromacs ==== | ==== Gromacs ==== | ||
- | Gromacs has shown vastly improved performance between | + | Gromacs has shown vastly improved performance between |
+ | |||
+ | On the P100 I could not invoke the multidir option of gromacs (have run it on GTX, weird). The utilization of the gpu drops as more and more gpus are deployed. | ||
< | < | ||
+ | mpirun -np 25 --oversubscribe -x LD_LIBRARY_PATH -H \ | ||
+ | localhost, | ||
+ | localhost, | ||
+ | localhost, | ||
+ | localhost, | ||
+ | gmx_mpi mdrun -gpu_id 0123 -ntmpi 0 \ | ||
+ | -s topol.tpr -ntomp 4 -npme 1 -nsteps 20000 -pin on -nb gpu | ||
+ | |||
+ | # this does not run | ||
+ | #gmx_mpi mdrun -multidir 01 02 03 04 -gpu_id 0123 -ntmpi 0 -nt 0 \ | ||
+ | # -s topol.tpr -ntomp 4 -npme 1 -maxh 0.5 -pin on -nb gpu | ||
+ | |||
+ | | ||
+ | gpu=4 mpi=25 ntomp=4 -npme 1 | ||
+ | Performance: | ||
+ | gpu=3 (same) | ||
+ | Performance: | ||
+ | gpu=2 (same) | ||
+ | Performance: | ||
+ | gpu=1 (same) | ||
+ | Performance: | ||
+ | |||
+ | index, name, temp.gpu, mem.used [MiB], mem.free [MiB], util.gpu [%], util.mem [%] | ||
+ | 0, Tesla P100-PCIE-16GB, | ||
</ | </ |