[gmx-users] Floating point exception in xtc file
baaden at smplinux.de
Thu Jan 9 16:21:35 CET 2003
I just encountered an error I haven't seen reported on the mailing
list (lest I did a stupid error in my search). When running gmxcheck
on the xtc file, it complains
Checking file md_prod3.xtc
Reading frame 0 time 5000.000
# Atoms 69953
Precision 0.001 (nm)
Reading frame 2110 time 7110.000 Floating point exception
apart from that, the simulation seems to have gone well and to have
Anybody had a similar error ? A suggestion to "fix" the xtc file ?
From past - unrelated - messages I would guess, maybe an NFS problem
during write, that was not bad enough to crash the simulation ? Any
other ideas ?
Should I throw it away or keep it ? (the dynamics was 7500 long, so I'd
feel comfortable continuing with the final gro file).
Thanks in advance,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.marc-baaden.de
FAX: +49 697912 39550 - Tel: +33 15841 5176 ou +33 609 843217
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