[Dock-fans] dock6.mpi is running in serial on 48 CPUs?
jonathan.d.gough at gmail.com
Wed Mar 23 13:56:50 PDT 2016
I'm guessing that this may be some sort of input error or something simple.
I compiled dock6 and dock6.mpi without any real problems. the path to
mpirun is correct, all the other paths seem to be correct.
When I run a basic screen on a set of compounds using the serial version or
using the mpi version, dock is taking the exact amount of time. I would
have to believe if I am looking at 100 compounds using 48 cpu's, that I
would see some sort of speed increase.
The only other thing that I can think of is that the cluster we have has
been set up using openmpi-1.8.5. However, I installed and compiled against
a local version of mpich-3.1.4 and I'm executing it from the full path.
I was wondering if anyone has any other advice on trouble shooting this.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Dock-fans