On 11/08/2016 11:14 AM, Nicolas Cheron wrote: > Thank you for your answer. I had the feeling that there was something wrong > coming from OB and different threads, but I wanted to be sure. This > clarifies everything. > > Do you know if I will face the same problem if I try with MPI? (I have no > expertise with MPI so the answer may be obvious in one way or another).
Do you need the threads to talk to each other? If you can run completely separate processes, as in >> ... on 4 cores I am using: >> ./Run.exe File.input & >> ./Run.exe File.input & >> ./Run.exe File.input & >> ./Run.exe File.input then you could go the HTC route with e.g. condor: https://research.cs.wisc.edu/htcondor/ If you need the threads to talk to each other during the run, you're looking at HPC, and if you need performance you're probably better off with shared memory (OpenMP) rather than strict message passing (MPI). -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today. http://sdm.link/xeonphi
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
