Hi,
yes, the tests look fine to me. As long as you run the actual calculation
with exactly the same executables as TESTsander and DO_PARALLEL, this
should be fine.
> I have to excuse for a missunderstanding: We WANT to do the calculation
> on a single machine, but it DOESN'T WORK, so the answer should have been
> NO to this question.
ok, then try one more thing:
run the TI calculation but use the same input, rst and prmtop for both V0
and V1. This has to run (and should give you a DVDL of zero) or I would be
very puzzled. From that, start changing prmtop, rst, input etc step by
step to see which one makes it fail...
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Jun 21 2012 - 07:30:03 PDT
