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REDMD
05-03-2013, 09:52 AM
Post: #11
RE: REDMD
Hi,

I'm having problems running repdmd. I'm currently trying a version of the software precompiled for linux. I have MPICH 3.0.3, OPENMPI 1.4.4 or 1.5.3. I used the following command:

mpirun -n 4 ~/pdmd-1.0.x86_64/bin/repdmd.linux -v -i start -p param -s state -r ../rex.input

Not getting any errors and I see 4 sets of repdmd.linux in the process list each with 100% usage but I don't think it's doing anything. I'm not seeing any output files generated after 1 or 2 hours of running it. The executable I have was compiled for MPICH so I tried that. Any help I can get for this would be much appreciated. I have run regular pDMD simulations fine.

Thank you in advance,

Emzo

-------------------------------
Emmanuel Lorenzo de los Santos
Mayo and Murray Groups
PhD Candidate, Bioengineering Option
California Institute of Technology
626-395-6407
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05-03-2013, 10:45 AM
Post: #12
RE: REDMD
It looks like the problem is in MPICH version mismatch. Your binary was most likely linked against mpich 1.2.7. I will ask MIA if they can send you an openmpi-based version.
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05-03-2013, 12:15 PM
Post: #13
RE: REDMD
Thank you. I think an openmpi-based version is more likely to work for me.

(05-03-2013 10:45 AM)shir Wrote:  It looks like the problem is in MPICH version mismatch. Your binary was most likely linked against mpich 1.2.7. I will ask MIA if they can send you an openmpi-based version.
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