[gmx-users] output of mdrun-openmm

[HHEINDL at terra.es]

Dear all,

We are experimenting with mdrun-openmm on a high end Nvidia Type graphics card and CUDA attached to the local NGS cluster computer. The simulation for smaller systems runs fine, but when one moves to bigger files it turns out that all the result files (xtc, pdb edr and log) are stored in the RAM allocated to the graphigs card and written out just at the end of the run. Is there a way to circumvent that ??

regards
Hans HEINDL
UNIVERSITY OF WESTMINSTER
School of Biosciences
Center for Parallel Computing
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