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Hi,<BR> <BR>I am using the dhfr gpu benchmark with mdrun-gpu:dhfr-solv-RF-2nm.bench.<BR>
export LD_LIBRARY_PATH=/path to OPENMM lib and cuda lib/<BR>
export OPENMM_PLUGIN=/path to OPENMM lib plugins/<BR>
it shows:<BR>
Back Off! I just backed up md.log to ./#md.log.1#<BR>Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision)<BR>
Back Off! I just backed up ener.edr to ./#ener.edr.1#<BR>
WARNING: OpenMM does not support leap-frog, will use velocity-verlet integrator.<BR>
<BR>WARNING: OpenMM supports only Andersen thermostat with the md/md-vv/md-vv-avek integrators.<BR>
<BR>WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol" option.<BR>
<BR>Pre-simulation ~15s memtest in progress...done, no errors detected<BR>starting mdrun 'Protein in water'<BR>-1 steps, infinite ps.<BR><BR>
<BR>
and keeps this status for at least one hour, did I miss something? or do somthing wrong?<BR>
<BR>
thanks,<BR>
<BR>
yy<BR> </body>
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