RE: ERROR During MPI run

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Oct 15 2019 - 11:13:19 CDT

What does one of the .log files look like? I'm betting this is a multicore NAMD executable, which can't be run through MPI.

-Josh

On 2019-10-14 20:04:06-06:00 SHOBHIT JAIN . wrote:

Please find the attached error from terminal and the conf file i am using for replica exchange simulation.

On Sun, Oct 13, 2019 at 3:08 AM Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov<mailto:Joshua.Vermaas_at_nrel.gov>> wrote:
Copy the full input and output from the terminal. Right now there isn't enough information to give useful advice. My first suggestion is to check that you actually have an MPI executable, since oftentimes folks try to run the multicore builds with MPI, which doesn't work.

-Josh

On 2019-10-12 04:56:22-06:00 owner-namd-l_at_ks.uiuc.edu<mailto:owner-namd-l_at_ks.uiuc.edu> wrote:

Respected sir/ma'am
I was trying to run replica exchange Molecular dynamics and on running command
Mpirun ./namd2 +replicas 8 <conf file> output file
And getting error as standalone 1 process is returning 0

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