[CP2K:1603] Re: output problems

Laino Teodoro teodor... at gmail.com
Thu Dec 4 21:51:54 CET 2008


Dear Jun,

1) you don't see nothing in the individual .out files because the IO  
is buffered.
Depending on the size of the IO buffer on the machine that you are  
using it may take a WHILE
to see something in the output file.
If you want to flush you can play with this keyword:
http://cp2k.berlios.de/manual/CP2K_INPUT/ 
GLOBAL.html#desc_FLUSH_SHOULD_FLUSH

2) Switching to medium you are activating some print_key, in this  
case DIPOLE, which for the
specific force_eval you are using (MIXED) requires that DIPOLE has to  
be defined in all
force_eval underneath. To skip this problem you can disable by hand  
the print_key DIPOLE:
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/ 
DIPOLE.html

.....
     &DIPOLE OFF
     &END
.....

This will solve your issue.
Teo

On 4 Dec 2008, at 19:15, Jun Cheng wrote:

> 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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