On Mon, Apr 04, 2016, Sreemol G wrote:
> configure: error: could not find mpi library for --enable-mpi"
>
> my system has mpi/openmpi-x86_64 installed in it.
It's almost sure that the system mpi is using a different compiler than the
one you specified in the configure step (which was gnu 5.3). You can check
this by typing
mpicc -show
(or something similar). The simplest way to get a compatible mpi is
to cd to $AMBERHOME/AmberTools/src and run "configure_mpich" -- see the
comments at the top of this file for instructions.
An alternative (depending on your experience and the type of computer you are
running on) is to figure out which compiler your system mpi is using, and
configure with that option.
Also, you will almost certainly get better performance by running pmemd.MPI
in place of sander.MPI (if you have Amber14 installed).
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 04 2016 - 06:30:03 PDT
