Error when using a large PME grid on a GPU
My system is quite large (1M atoms) and I am trying to run a simulation on the brand-new GPU cluster (4 Nvidia V100 GPUs and 2 Intel Skylake 6148 processors (40 cores per node)).
The running command is:
mpirun -np 4 gmx mdrun -deffnm md -ntomp 10 -nb gpu -pme gpu -npme 1 -gputasks 0123
I received the following error:
Error while launching kernel pme_solve_kernel: invalid argument
I found that this issue was discussed before (https://redmine.gromacs.org/issues/2779 ), but yet I experience the same issue. As discussed before, if I do not assign a PME task to GPUs, there is no problem. I attach input and output files.
I downloaded the latest gromacs (2018.3) and compiled it today.
If you could kindly let me know the configuration for the best performance, I would greatly appreciate it. Gromacs repeatedly complains that using 10 threads per rank is not a good idea.