Weird results from flexpepdock MPI

[Anonymous]

Hello!

Currentlxz i am running a command like: 

mpiexec -np {0} {1}/source/bin/FlexPepDocking.mpi.linuxgccrelease -database {1}/database -s {2} -ex1 -ex2 -out:file:silent {3}.silent -out:file:silent_struct_type binary -pep_refine -nstruct 100 -unboundrot {4}

 

On 47 cores (so -np 47) with nstruct set to 100. I would expect 100 output energies in the scoing file, however i get 4700. I guess it somehow makes all the 100 simulation on all the nodes. 

 

Is this the expected behaviour? It seems really strange to me. 

[Anonymous]

Yup, that’s weird!  It should do 100. I’m guessing something is broken with MPI.  What does the MPI executable do if you just try to run it without mpirun?  What MPI are you using?  I assume it compiled just fine.  

[Anonymous]

 I am using ubuntu 14 lts, and i simply installed openmpi-common with apt-get

[Anonymous]

What does the MPI executable do if you just try to run it without mpirun?  Does this reproduce with any of the other executables (fixbb with -packing:prevent_repacking is a very fast test).

[Author]

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