Re: [AMBER] sander QM/MM with terachem using MPI

From: Andreas Goetz <>
Date: Thu, 18 Sep 2014 23:52:20 -0600

Hi Dan,

I am sorry I had missed this message. Did you get the MPI interface between sander and terachem to work? OpenMPI can cause problems but I have tested this with MPICH which never made problems. Which version of terachem are you using?

All the best,

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel  : +1-858-822-4771
Web  :
On May 31, 2014, at 9:21 AM, Daniel Hollas wrote:
> Dear amber users,
> I am trying to run QM/MM simulations an Amber14 (sander module) using Terachem.
> Specifically, I want to use the MPI version as it is supposed to be
> faster and also I want to use it later for adaptive solvent QM/MM.
> However, I am unable to make it work (I also tested in Amber12).
> First, I launch terachem as "terachem -UseMPI >out &
> The output says, that it is waiting for Amber..
> However, when I launch amber, it crashes with message:
> [a30:11472] *** An error occurred in MPI_Lookup_name
> [a30:11472] *** on communicator MPI_COMM_WORLD
> [a30:11472] *** MPI_ERR_NAME: invalid name argument
> [a30:11472] *** MPI_ERRORS_ARE_FATAL: your MPI job will now abort
> --------------------------------------------------------------------------
> mpirun has exited due to process rank 0 with PID 11472 on
> node a30 exiting improperly. There are two reasons this could occur:
> 1. this process did not call "init" before exiting, but others in
> the job did. This can cause a job to hang indefinitely while it waits
> for all processes to call "init". By rule, if one process calls "init",
> then ALL processes must call "init" prior to termination.
> 2. this process called "init", but exited without calling "finalize".
> By rule, all processes that call "init" MUST call "finalize" prior to
> exiting or it will be considered an "abnormal termination"
> This may have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> The output fropm Amber seems fine.
> What am I doing wrong? By the way, I tested both OpenMPI and MPICH versions.
> Thanks for help.
> Dan Hollas
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Thu Sep 18 2014 - 23:00:02 PDT
Custom Search