[CP2K:4706] Problem on FERMI (BlueGeneQ)

[Teodoro Laino]

no log files? no error files? 
it's difficult to provide any help..

On Oct 22, 2013, at 4:37 PM, jacopos <sgr... at gmail.com> wrote:

> Dear All 
> I'm trying to run QM/MM calculation on FERMI the BlueGeneQ at CINECA (Italy), 
> after several tests I'm not able to restart my calculation (they regularly start).
> In particular if I add these lines 
> 
> 
> &EXT_RESTART
>  EXTERNAL_FILE md2.restart
> &END EXT_RESTART
> 
> in my input file, the calculation usually ands  at the beginning  of the FIST calculation without errors.
> 
> 
>  CELL_TOP| Volume [angstrom^3]:                                       669564.040
>  CELL_TOP| Vector a [angstrom    87.140     0.000     0.000    |a| =      87.140
>  CELL_TOP| Vector b [angstrom     0.000    97.870     0.000    |b| =      97.870
>  CELL_TOP| Vector c [angstrom     0.000    -0.000    78.510    |c| =      78.510
>  CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
>  CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
>  CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
>  CELL_TOP| Orthorhombic:                                                     YES
> 
>  *** 16:17:35 WARNING in atoms_input:read_atoms_input :: Overwriting  ***
>  *** coordinates. Active coordinates read from &COORD section. Active ***
>  *** coordinates READ from &COORD section atoms_input.F line 129      ***
> 
> 
>  AMBER_INFO| Reading Amber Topology File: cp2k.prmtop
>  AMBER_INFO| Amber PrmTop V.8 or greater.
>  AMBER_INFO| %VERSION  VERSION_STAMP = V0001.000  DATE = 02/22/11  10:48:46
>  AMBER_INFO| Information from AMBER topology file:
> 
> 
>  NATOM  =   64055 NTYPES =      19 NBONH =   60298 MBONA  =    3846
>  NTHETH =    8585 MTHETA =    5232 NPHIH =   16075 MPHIA  =   10244
>  NHPARM =       0 NPARM  =       0 NNB   =  117079 NRES   =   19302
>  NBONA  =    3846 NTHETA =    5232 NPHIA =   10244 NUMBND =      71
>  NUMANG =     149 NPTRA  =      53 NATYP =      48 NPHB   =       1
> 
> Do you have advices to overcome this problem?
> 
> Thanks 
> 
> Jacopo
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131022/6440a4b1/attachment.htm>