Please include full details, such as:
- complete input file, unless it is included in the output (this happens if
you set "echo" in your input file, which you should always do as the first
- complete output file, with both stdout and stderr
- how you compiled NWChem
-- all environment variables, especially ARMCI_NETWORK, MPI_LIB and LIBMPI
-- which compilers you used, and if you set CC=mpicc, then
--- which mpicc
--- mpicc -show (this works for MPICH; there is an equivalent for Open-MPI
that I do not remember)
- how you run NWChem, including
-- ldd nwchem
-- which mpirun
- platform details
Gilles may be right, but you should always include such things when
reporting application problems, particularly for NWChem, because it is very
easy to run NWChem such that it will crash, independent of MPI issues.
You may find that http://www.nwchem-sw.org/index.php/Special:AWCforum is a
better place to report NWChem issues.
Jeff, who has some experience with things that can go wrong with NWChem :-)
On Wed, Sep 14, 2016 at 4:27 AM, Gilles Gouaillardet <
> That typically occurs if nwchem is linked with MPICH and you are using
> OpenMPI mpirun.
> A first, i recommend you double check your environment, and run
> ldd nwchem
> the very same Open MPI is used by everyone
> On Wednesday, September 14, 2016, abhisek Mondal <abhisek.m...@gmail.com>
>> I'm on a single socket, 20 threaded machine.
>> I'm trying to run a job of "nwchem" with parallel processing mode (with
>> load balancing).
>> I was trying with: "mpirun -np 4 nwchem my_file.nw"
>> But this is launching the same job 4 times in a row and resulting in a
>> crash. Am I going wrong in this scenario ?
>> A little advice would have been really great.
>> Thank you.
>> Abhisek Mondal
>> *Research Fellow*
>> *Structural Biology and Bioinformatics Division*
>> *CSIR-Indian Institute of Chemical Biology*
>> *Kolkata 700032*
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