Re: [AMBER] Fwd: parallel amber installation failed

From: David A Case <>
Date: Tue, 7 Oct 2014 13:53:30 -0400

On Tue, Oct 07, 2014, Fabian Glaser wrote:
> Thanks for your quick reply here there is a link to both files with the
> configure and make outputs, please let me know if you can access them.

Several things to look at:

1. the configure script failed to find patches; this may be because you
have made local changes to the code that don't work with the patches, or
because of some other problem. (We need to work on getting better error
messages when update_amber fails, or have manual instructions that could
better pinpoint which patch is failing and why).

Suggestion is to upgrade to a fresh AmberTools14 and try that.

2. You ran configure with gnu compilers specified (at least as far as one can
tell in the configure log file), but the make.out indicates that you are using
mpicc, etc. from the Intel compiler suite. You must configure MPI to use the
same compilers that were used at configure time. Typing "mpicc -show" will
indicate exactly what mpicc is doing "under the hood", and may help in getting
a consistent implementation.

If you still have problems, be sure to say exactly what commands you used, and
exactly how you set up your MPI installation.


AMBER mailing list
Received on Tue Oct 07 2014 - 11:00:02 PDT
Custom Search