[CP2K:4707] Problem on FERMI (BlueGeneQ)

[Jacopo Sgrignani]

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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