On Fri, Aug 31, 2018, sandeep singh wrote:
>
> But i got this error:-
> an illegal memory access was encountered launching kernel kHLSkinTest.
> For this case, I have tried the heating on CPU also and i got this error:-
>
> STOP PMEMD Terminated Abnormally.
Just a note (to you and other readers on the list): the error messages
cited above just indicate the the program failed. *Useful* information
about what happened will be in the mdout file.
Is the potential energy at step 0 in the "heat.out" file that same as
the last step of minimization? If not, you need to figure out why.
If so, you need to examine your minimization and setup procedures: you
have some bad forces at around step 100, such that shake cannot converge.
The checkoverlap command in cpptraj may help you find problems.
You might want to use a Langevin thermostat with a low temp0 (say 10K).
I've suggested a couple of times setting ntpr=1: you are looking for
clues about what is wrong, and more information is often very helpful.
....dac
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Received on Fri Aug 31 2018 - 07:00:02 PDT
