Re: [AMBER] QMMM Replica exchange with TeraChem

From: Goetz, Andreas <agoetz.sdsc.edu>
Date: Wed, 18 Apr 2018 20:30:19 +0000

Hi Raimon,

What you are trying should work in principle - however, in practice communication via MPI-2 client/server model is in my experience quite finicky. I got it to work with certain MPICH versions in the past but for instance never OpenMPI.

I suggest to try getting your HREMD simulations to work with file based data exchange (set mpi = 0 in the &tc namelist). If this works and you are adventurous, we can try to get communication via MPI working.

All the best,
Andy


Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu<mailto:agoetz.sdsc.edu>
Web: www.awgoetz.de<http://www.awgoetz.de>

On Apr 17, 2018, at 8:12 AM, Raimon Fabregat <raimon.fabregat.epfl.ch<mailto:raimon.fabregat.epfl.ch>> wrote:

Dear all,

I am trying to launch a simulation with hamiltonian replica exchange
where TeraChem (in gpu) should be in charge to do the QM part, but the
simulation crashes at the start with this error:

Running multisander version of sander Amber16
    Total processors = 2
    Number of groups = 2

Fatal error in MPI_Lookup_name: Invalid service name (see
MPI_Publish_name), error stack:
MPI_Lookup_name(161): MPI_Lookup_name(service="terachem_port.001",
MPI_INFO_NULL, port=0x17f91d00) failed
MPI_Lookup_name(136): fail failed
MPID_NS_Lookup(73)..: Lookup failed for service name terachem_port.001

First of all, do you know if it is possible to do what I want to do?

If so I will detail more the problem to see what I did wrong.

Thanks a lot!

Best,

Raimon




_______________________________________________
AMBER mailing list
AMBER.ambermd.org<mailto:AMBER.ambermd.org>
http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 18 2018 - 14:00:05 PDT
Custom Search