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Author Message
Ihosvany Camps
Unregistered guest
Posted on Tuesday, May 12, 2009 - 9:51 am:   

Hello,

I will run nwchem in parallel using mpi.

I would like to know how to implement this in WebMO Pro 9.

The command to run nwchem in parallel using mpi is:

mpirun -np NumberProc nwchem input.nw

where NumberProc is the number of processor to be used.

Best regards,

Camps
JR Schmidt
Moderator
Username: Schmidt

Post Number: 96
Registered: 11-2006
Posted on Tuesday, May 12, 2009 - 11:54 am:   

Note that WebMO pro supports only SMP parallel jobs (i.e. multiple CPUs on a single node).

To enable this, go into the 'System Manager' and change the number of cores to reflect the number of cores on your system. You can also set this on each remote machine when you add a remote server.

When running a parallel job, simply select the number of cores to use in the 'Advanced Job Options' tab.

It may be necessary to tweak run_nwchem.cgi to add the full path to mpirun, or change the options givne to mpirun.
John Keller
Unregistered guest
Posted on Tuesday, October 23, 2012 - 6:09 pm:   

Is the pre-compiled version of nwchem-6.0 enabled for parallel jobs? We are running openSUSE 12.1 with gcc and gcc-fortran 4.6-15.1.3 and openmpi and openmpi-develop 1.4.3-18.1.2 installed.
Error message in output.out file:
[chemlinux1:31452] [[INVALID],INVALID] ORTE_ERROR_LOG: Not found in file runtime/orte_init.c at line 125
--------------------------------------------------------------------------
It looks like orte_init failed for some reason; your parallel process is
likely to abort. There are many reasons that a parallel process can
fail during orte_init; some of which are due to configuration or
environment problems. This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

orte_ess_base_select failed
--> Returned value Not found (-13) instead of ORTE_SUCCESS
--------------------------------------------------------------------------
[chemlinux1:31452] [[INVALID],INVALID] ORTE_ERROR_LOG: Not found in file orterun.c at line 543
JR Schmidt
Moderator
Username: Schmidt

Post Number: 316
Registered: 11-2006
Posted on Tuesday, October 23, 2012 - 9:53 pm:   

I don't believe the pre-compiled NWChem is in parallel. There are so many MPI versions, etc. that it is hard to provide pre-compiled binaries.

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