Daniel Adriano Silva M wrote:
Mark,
Then I will try with other versions, check gmx-tests and not mix
compilers, thank you much by your help. Last question, I am afraid to
ask, but I have some simulations that were ran with this setup,
energy, temp, and pressure looks good on all, and it ran by pretty
long time (several ns) without any apparent errors, do you think that
there could be any way to check if these md-sims results are actually
wrong?
That's a hard question, because MD with even the same GROMACS version
with different compilers can diverge rapidly. If you still had the old
version, you might try a new mdrun -reprod with nstlog=1 on both
versions. If they give the same output, you might then have some
confidence that the old version was only wrong under some conditions,
and hopefully all of those provoked crashes. However it would be likely
that they wouldn't give the same output even if both were functioning
correctly. Still, the energy differences over the first few MD steps
should be down at about the precision reported in the .log file, and
that's useful knowledge.
Mark
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