On Wed, Apr 21, 2021, 周丽萍 wrote:
>I have set ntpr=1,but the out file has nothing. The attachments are mdout
>files, anneal6.out for sander.MPI and anneal5.out for sander.
>
OK: you need to continue debugging:
(I'm assuming that you have run the parallel tests for sander. If not, be
sure to do that, unless you know that other jobs using sander.MPI run fine.)
* Try just two processors, not 32.
* You are not using anything (that I see) that needs nmropt=2, so set that
to 1
* Turn off the nmr stuff completely, to see if you can get a simple
calculation to run. (Just set nstlim=10 or something small: you are
trying to find the simplest system that fails.
....dac
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Received on Wed Apr 21 2021 - 07:30:03 PDT
