[CP2K:1602] Re: output problems

[Jun Cheng]

Hi Teo,

I am very sorry about this.
The file (test.tgz) is uploaded in group files.
Thanks.

Jun

On Thu, Dec 4, 2008 at 6:00 PM, Teodoro Laino <teodor... at gmail.com>wrote:

>
> and where is your input file?
> What you describe has not too much sense..anyway..
> Provide your input file and all files necessary to investigate the
> problem (i.e. run it).
> This is a general rule when asking for help, and I'm surprised to see
> that one has always to remind that.
> Teo
>
> Jun wrote:
> > 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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