[gmx-users] mdrun-gpu error
aiswarya.pawar at gmail.com
Wed Jan 18 12:27:26 CET 2012
Am running mdrun on gpu . I receive an error such as=
WARNING: This run will generate roughly 38570 Mb of data
WARNING: OpenMM does not support leap-frog, will use velocity-verlet
WARNING: OpenMM supports only Andersen thermostat with the
WARNING: OpenMM supports only Monte Carlo barostat for pressure coupling.
WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and
CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol"
/bin/cat: file_loc: No such file or directory
and the job is running but the nothing written into .xtc, .trr, .edr files
. What could have gone wrong?
Aiswarya B Pawar
Indian Institute of Science
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