RE: AMBER: sander MPI fails included tests

From: Ross Walker <>
Date: Tue, 26 Jun 2007 15:06:30 -0700

Hi Sergio,

> OK, so the current version on the Intel site is 10. I
> downloaded that
> compiler (ifort) and tried the installation without linking
> to the MKL
> library.
> The same error occurs along with some new messages:

So let me get this correct - everything works except the change_target.ntr
test case is that right?

Could you verify if it works in serial - I.e. without DO_PARALLEL set and
using regular 'sander'

I.e. see if it is only when you run it in parallel with 2 cpus that it

Next can you try compiling without optimization and with debugging turned

on the load line in config.h add -g

change the FFLAGS and FOPTFLAGS to read:


Then make clean, make (if the serial one fails.) or make parallel (if it is
only in parallel that it fails). Then hopefully it might show a traceback as
to where it segfaulted.

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
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Received on Wed Jun 27 2007 - 06:07:42 PDT
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