[CP2K:4707] Problem on FERMI (BlueGeneQ)

Jacopo Sgrignani sgr... at gmail.com
Wed Oct 23 10:09:25 CEST 2013


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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