Re: [AMBER] NetCDF error: NetCDF: Not a valid ID

From: David A Case <>
Date: Fri, 18 May 2018 08:34:43 -0400

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

AMBER mailing list
Received on Fri May 18 2018 - 06:00:07 PDT
Custom Search