> On Feb 2, 2015, at 2:37 PM, Dhiraj Srivastava <dhirajks.gmail.com> wrote:
>
> I may be wrong but after reading manual, my impression is that there is not
> a hole lot need to be done for that. I did
> ./configure -openmp gnu
> make install
OpenMP is not OpenMPI; They are completely different.
If you want to install parallel versions of sander and pmemd, you need to use the “-mpi” flag, not the OpenMP flag.
cpptraj and nab can be OpenMP-parallelized, so “./configure -openmp gnu” will install cpptraj.OMP and make “nab” OpenMP-parallelized.
Try this instead:
./configure -mpi gnu
make install
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Feb 02 2015 - 12:00:05 PST
