Hi!
I am trying to run MD simulation in implicit solvent.
I have tested the script on my desktop computer where for some results I would obtain NaN, but the simulations would not stop. Both sander.MPI and pmemd.MPI worked fine.
However, when I am trying to use the same script on a supercomputer, the simulation crashes with the error NaN(s) found in the input coordinates while using pmemd.MPI. The simulation does not crash when using sander.MPI.
What am I doing wrong? How can I fix this?
Thanks
Paula
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Received on Thu Jun 20 2019 - 07:00:02 PDT
