On Tue, May 15, 2018, Midhun K Madhu wrote:
>
> While running a NPT equilibration in GPU, I am getting the following error:
>
> NetCDF error: NetCDF: Not a valid ID
> at write forces
> It seems that ntwf is giving the error. I removed this option and then no
> error message was displayed.
>
> There was no error message while running the same in a normal CPU machine
> (pmemd.MPI)
Sounds like a bug, but I don't see why the GPU and CPU codes should give
different behavior here. I'm cc-ing this to the amber developers' list,
in the hopes that someone can help you investigate.
First thing to try: does this error occur on every use of ntwf on the
GPU, or is it specific to this particular system?
Second, edit $AMBERHOME/src/pmemd/src/bintraj.F90, in the
write_binary_frcs() routine. Print out the value of ncid, and see if it
is changing between GPU and CPU runs.
...thanks for the report....dac
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Received on Fri May 18 2018 - 06:00:07 PDT
