output problems

Jun chen... at googlemail.com
Thu Dec 4 17:35:47 UTC 2008


Hi all,

I updated my cp2k yesterday, and did some tests on mixed multi
force_eva calcuations. I've got some problems on the outputs:
(i) When I used print_level low, the job got running. Everything
looked fine except for the empty output files corresponding to the
individual force_eva.(the overall output file, *ener file and *xyz
were fine).
(ii) Then, I tried print_low medium. I got the individual output
files, but the job stopped after initialization. The error message
is:
=============================================================
 THERMOSTAT| Thermostat Info for PARTICLES
 THERMOSTAT| Type of thermostat                               Nose-
Hoover-Chains
 THERMOSTAT| Nose-Hoover-Chain
length                                          3
 THERMOSTAT| Nose-Hoover-Chain time constant
[  fs]                      1000.00
 THERMOSTAT| Order of Yoshida
integrator                                       3
 THERMOSTAT| Number of multiple time
steps                                     2
 THERMOSTAT| Initial Potential
Energy                                   0.000000
 THERMOSTAT| Initial Kinetic
Energy                                     0.000523
 THERMOSTAT| End of Thermostat Info for PARTICLES

 ********************** begin of velocity initialization
***********************
 Initial
Temperature                                                    330.00
K
 COM velocity:            0.000000000000      0.000000000000
0.000000000000
 *********************** end of velocity initialization
************************


 *** 17:07:15 WARNING in force_env_methods:mixed_energy_forces
err=-300   ***
 *** ASSERTION (cond) failed at line   1203 Error (0.259964E-11)
in       ***
 *** computing numerical derivatives larger then
(0.100000E-11) .          ***
 *
 *** 17:07:15 ERRORL2 in cp_result_methods:get_result_r1
processor      0   ***
 *** err=-300   Trying to access result ([DIPOLE]) which was never
stored!  ***
 *** /home/e89/e89/jc590/work/cp2k/makefiles/../src/
cp_result_methods.F     ***
 *** line
164                                                            ***
 *

 ===== Routine Calling Stack =====

            2 qs_mol_dyn_low
            1 CP2K
 CP2K|  Trying to access result ([DIPOLE]) which was never stored! /
home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F
line    164
 CP2K| Abnormal program termination, stopped by process number 0
 CP2K|  Trying to access result ([DIPOLE]) which was never stored! /
home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F
line    164
 CP2K|  Trying to access result ([DIPOLE]) which was never stored! /
home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F
line    164
 CP2K| Abnormal program termination, stopped by process number 65
 CP2K| Abnormal program termination, stopped by process number 64
 CP2K|  Trying to access result ([DIPOLE]) which was never stored! /
home/e89/e89/jc590/work/cp2k/makefiles/../src/cp_result_methods.F
line    164
 CP2K| Abnormal program termination, stopped by process number 14
===================================================================

Does anyone know what is the problem? Any reply will be appreciated.

Cheers,
Jun

P.S. I will upload my inputs if necessary.



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