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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