[CP2K:4712] Problem on FERMI (BlueGeneQ)

[Jacopo Sgrignani]

Yes I can restart a water QM run.


2013/10/23 Teodoro Laino <teodor... at gmail.com>

> In this case, I would try restarting a simple job..
> can you restart just a water QM run?
>
> On Oct 23, 2013, at 10:09 AM, Jacopo Sgrignani <sgr... at gmail.com> wrote:
>
> > Hi
> > the out and error files are attached. However the error file only
> > concerns the wall clock limit of the machine.
> >
> > Also the submission script is attached.
> >
> > Thanks
> >
> > Jacopo
> >
> > 2013/10/22, Teodoro Laino <teodor... at gmail.com>:
> >> 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
> >>>
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