Hi everyone,
I was recently met with the following error in the output file after
a sander crash. The simulation I called for was an energy
minimization at the force-field level of a small (148 residue)
protein in a larger box of water (16000 water molecules). The crash
occurred running in parallel on 4 cpus on an IBM 595 cluster. The
error is found below:
| Memory Use Allocated
| Real 3301101
| Hollerith 318114
| Integer 1271200
| Max Pairs 178595354
ASSERTion 'ier == 0' failed in sander.f at line 223.
Please note that the same simulation ran successfully on my iMac G5
with only one cpu. Does anybody have any suggestions as to what
might cause this sort of crash? Please note that I have successfully
run different sander simulations on this same cluster (QM/MM of a
smaller system).
Thanks!
----------------------------------
Evan Kelly
ebkelly.ualberta.ca
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Received on Sun May 13 2007 - 06:07:28 PDT
