Re: [AMBER] Could not read velocities from restart file

From: Ross Walker <>
Date: Tue, 10 Apr 2012 15:24:05 -0700

Hi Bill,

> My vote is for closing a restrt every time it is written, to
> gaurantee that it is flushed. Possibly this could be done by
> an independent thread, to avoid slowing everything else down?

Unfortunately it is not quite as simple as this. I believe we need to also
open and close the mdinfo file, mdcrd file, mdvel file, mdout file, mden
file and any other output files. Otherwise you run the risk of none of these
being in sync. I.e. it is possible that your restart file could end up being
ahead of your mdout and mdcrd files if we also don't flush them which would
be bad.

Using independent threads for I/O would entail big changes to the code
unfortunately. :-(

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| | |
| Tel: +1 858 822 0854 | EMail:- |

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Received on Tue Apr 10 2012 - 15:30:05 PDT
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