[gmx-users] mdrun-gpu error

aiswarya pawar aiswarya.pawar at gmail.com
Wed Jan 18 12:27:26 CET 2012

Hi users,

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
md/md-vv/md-vv-avek integrators.

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

Bioinformatics Dept,
Indian Institute of Science
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