[AMBER] AMBER intelmpi installation on cluster

From: Simon Kit Sang Chu <simoncks1994.gmail.com>
Date: Tue, 2 Jan 2018 14:31:51 +0800

Hi everyone,

I am trying to install AMBER parallel version on a cluster
where mpi3-icc15-dynamic has already been loaded as module. However, I fail
to install it since I am unfamiliar with compilers.

./configure --skip-python -intelmpi intel

Checking for updates...

Checking for available patches online. This may take a few seconds...

NoInternetAccess: Cannot connect to http://ambermd.org

Check for updates failed.



Obtaining the intel compiler suite versions, e.g.:

     icc -v

The C version is 15.0.1

The Fortran version is 15.0.1

Cannot find Intel MPI compiler wrappers; Intel MPI must not be

installed or correctly configured

Configure failed due to the errors above!

module list

Currently Loaded Modulefiles:

  1) intel-compilers/15.0.1 3) MPI/Intel/MPICH/3.1-icc15-dyn

  2) intel-compilers/mkl-15

If I am right, the intel-compilers have already been loaded. Yet, AMBER
fails to find it. Is there something I miss? Suggestion on the installation
and readings on compilers are welcomed.

I appreciate any recommendation.

AMBER mailing list
Received on Mon Jan 01 2018 - 23:00:02 PST
Custom Search