Geometry Optimization fails without proper messages
Rad
rad.... at arl.army.mil
Thu Oct 11 19:44:11 UTC 2007
Hi,
I am trying to optimize the geometry of a crystal with about 900 atoms
in the unit cell. I tried to run the calculation on an SGI ALTRIX m/c
with CP2K compiled for serial execution. The calculation crashed with
a core dump.
How do I get any diagnostic message in a CP2K run? I did add PRINT
command in all the sections of the input (Global, DFT, Motion etc) and
here is the output (I added few additional write statements to the
code and compiled):
====================================================================
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 870 -1
Sum 870 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 870 -1
Sum 870 -1
*******************************************************************************
*** STARTING GEOMETRY
OPTIMIZATION ***
*** CONJUGATE
GRADIENTS ***
*******************************************************************************
*** STARTING CG Geo
Main ***
*** STRATING
cp_eval_at ***
*** STARTING
subsys_get ***
*** STARTING Force/Energy
Calc ***
*** ^AöAbout to calc
energy ***
*** about to actually calc
force ***
================================================
The execution fails when qs_forces subroutine is called from
force_env_calc_energy_force.
Is there a way I can use the linear scaling algorithm implemented in
CP2K for this optimization? If so can I have a sample input to set up
such a run?
Thanks
Radhakrishnan Balu, PhD
US Army Research Lab
Aberdeen , MD, USA
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