[CP2K:4714] Problem on FERMI (BlueGeneQ)
Teodoro Laino
teodor... at gmail.com
Wed Oct 23 14:07:04 UTC 2013
Then you can add the keyword TRACE in &GLOBAL and debug a bit the output. You should be able to see where it stops..
On Oct 23, 2013, at 3:49 PM, Jacopo Sgrignani <sgr... at gmail.com> wrote:
> 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
> >>>
> >>> --
> >>> 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.
> >>
> >> --
> >> 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.
> >>
> >
> > --
> > 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.
> > <cp2k_2.err><cp2k_2.out><sub><qmmm.inp>
>
> --
> 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.
>
>
> --
> 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/20131023/1e322921/attachment.htm>
More information about the CP2K-user
mailing list