Re: AMBER: "NO CONVERGENCE IN SCF CALCULATION" in divcon in Amber9 package

From: David A. Case <>
Date: Wed, 13 Sep 2006 22:53:50 -0700

On Thu, Sep 14, 2006, Zhihong Yu wrote:

[divcon gives NaN energies and crashes when called from antechamber]:

> operating system : RedHat Linux 9
> compiler : Intel FC 9.0 (ifort 9.0.031)
> CPU : Intel Xeon (3.06GHz) dual cpu
> Generated config.h via command : ./configure -mpich -p4 -bintraj ifort_ia32
> file of "libgm.a" exist in : /opt/xcat/gm/lib
> MKL_HOME : /opt/intel/mkl70

Thanks for the info. I have ifort version 9.0.026 installed on my machines,
and don't see any problems with divcon. Maybe someone on the list can comment
on problems (or lack of problems) with 9.0.031. [We also need a web page
with "known good/bad compiler versions" --come on Amber developers, someone
needs to step up to the plate here and pitch in!]

I would like to confirm some other things that I thought I understood from
your previous post:

1. The qmmm2/crambin/Run.crambin_divcon test fails (presumably giving NaN's
    and no energies, like the example you posted earlier)?
2. All of the other tests in "make test.sander.DIVCON" pass(?)
3. The antechamber tests (which also call divcon) all pass (or show only
    minor diffs in charges).

Having this sort of information may help us narrow down the problem. For
obvious reasons, if any of the test cases are failing, that is always the best
thing to report, since we don't have to worry about tracking down input errors
and the like for those.

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Received on Sun Sep 17 2006 - 06:07:09 PDT
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