Hi,
>> Both of serial and parallel jobs are ok. I use parallel run for free
>> energy (TI).
what Dave meant is, do the serial and parallel tests pass without any
errors? Please post your test logs to make sure. From what I see so far,
your system does not run even in serial without TI, so the problem is
likely connected to your prmtop&crd files. Please post the output of your
minimization run as well.
The run command and input files look ok, but we need to find one simple
case that definitely works before moving on to parallel TI runs.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 14 2012 - 00:30:02 PST
