[CPMD-list] Mysterious (to me) Error

[Axel Kohlmeyer]

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> 

-- 


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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/
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