[CPMD-list] Mysterious (to me) Error

[Jim Kress]

Axel,

Thanks.

> execess kinetic energy, you may want to use
> TEMPCONTROL IONS until the system is (somewhat) equilibrated.

This run I am trying is the P(OH)4 anion  run from the examples given in one
of the CPMD symposia given in 2002 or 2003.  It's supposed to decompose
after about 200 fs.  Is 'equilibration' possible for a system of this sort?

Jim


----- Original Message ----- 
From: "Axel Kohlmeyer" <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
To: <cpmd-list at cpmd.org>; "Jim Kress" <cpmd at kressworks.com>
Sent: Tuesday, February 03, 2004 4:38 PM
Subject: Re: [CPMD-list] Mysterious (to me) Error


>
> On Tue, 3 Feb 2004, Jim Kress wrote:
>
> JK> While executing the attached input file using CPMD 3.7.2 on a RH 7.3
Linux
> JK> cluster CPMD compiled with PGF and MPI, I get what appears to be a MPI
> JK> related error (see attached output file).  However, when I run an
similarly
> JK> structured 32water plus hydronium ion input file from Axel's website,
it
> JK> runs just fine.
> JK>
> JK> Any ideas why this fails?  It is absolutely repeatable on my cluster
and the
> JK> failure is independent of the number of nodes being used.
>
> hi jim,
>
> please try reducing the timestep. your system is heating up
> and my guess is, that the integration of the equations of motion
> may become unstable (the segfault is probably only a sign
> of MPICH not exiting gracefully).
>
> since the nose thermostat seems not to be able to remove the
> execess kinetic energy, you may want to use
> TEMPCONTROL IONS until the system is (somewhat) equilibrated.
>
> hope this helps,
> axel.
>
> p.s.: you should also reduce the electron mass (default is 400a.u.!)
>
> JK>
> JK> Thanks.
> JK>
> JK> Jim
> JK>
>
> -- 
>
>
> =======================================================================
> Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
>
>