[gmx-users] mdrun-gpu error

[Szilárd Páll]

Hi,

Most of those are just warnings, the only error I see there comes from
the shell, probably an error in your script.

Cheers,
--
Szilárd



On Wed, Jan 18, 2012 at 12:27 PM, aiswarya pawar
<aiswarya.pawar at gmail.com> wrote:
> 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
> integrator.
>
>
> 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"
> option.
>
> /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
> Bangalore
>
>
>
> --
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