[CP2K:3935] Cray XE6 NAN Errors

[DEC014]

The job fails at Step 5251 with the NaN error as described before.  I've 
tried restarting from previous restart points and each time it fails at the 
same point.  Below I have placed my input file minus the majority of the 
atom coords to save space (it's just a water box.  I'm hoping there's an 
easy fix since getting the supercomputing center to recompile software is 
nearly impossible.

Input File:
@SET CP2K_DATA /u/dec014/QS

 &GLOBAL
  PROJECT watbox
  PRINT_LEVEL LOW
  PREFERRED_FFT_LIBRARY   FFTW
  &TIMINGS
     THRESHOLD 0.000001
  &END
  RUN_TYPE MD
 &END GLOBAL

 &MOTION
   &MD
     ENSEMBLE NPT_F
     STEPS 20000
     TIMESTEP 1
     TEMPERATURE 298.15
    &THERMOSTAT
      REGION MASSIVE
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 50
        MTS 2
      &END NOSE
    &END
    &BAROSTAT
      PRESSURE 1.0
      TIMECON 50
      &THERMOSTAT
        &NOSE
          LENGTH 3
          YOSHIDA 3
          TIMECON 50
          MTS 2
        &END NOSE
      &END THERMOSTAT
    &END BAROSTAT
   &END MD
   &PRINT
     &TRAJECTORY
       &EACH
        MD 20
       &END EACH
     &END TRAJECTORY
     &VELOCITIES
       &EACH
        MD 20
       &END EACH
     &END VELOCITIES
     &CELL
       &EACH
         MD 1
       &END EACH
     &END CELL
     &STRESS
       &EACH
         MD 1
       &END EACH
     &END STRESS
     &RESTART
       FILENAME rst-md
       &EACH
         MD 250
       &END EACH
     &END RESTART
   &END PRINT
 &END MOTION

 &FORCE_EVAL
   METHOD QS
   STRESS_TENSOR ANALYTICAL
   &DFT
    BASIS_SET_FILE_NAME ${CP2K_DATA}/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ${CP2K_DATA}/POTENTIAL
    &MGRID
      CUTOFF 400
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-14
      EXTRAPOLATION ASPC
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 20
      &OUTER_SCF
        MAX_SCF 20
      &END OUTER_SCF
      &OT ON
        MINIMIZER DIIS
      &END OT
        &PRINT
          &RESTART OFF
          &END RESTART
        &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PBE
         PARAMETRIZATION REVPBE
        &END
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD2
          SCALING 1.0e0
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
   &END DFT   
   &SUBSYS
     &KIND H
       BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q1
     &END KIND
     &KIND O
       BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q6
     &END KIND
     &CELL
       ABC 26.6800 27.7260 25.9569
       &CELL_REF
         ABC 26.6800 27.7260 25.9569
       &END CELL_REF
     &END CELL
     &COORD
O           8.4042      7.96733      3.94052
H          8.74996      6.96949      3.98698
H          7.54856      7.98758      4.41086
{ .... more water box coordinates ....}
O          22.2647      1.92667      12.3791
H           22.876      1.27983      11.8524
H          22.4165      1.57844      13.3125
     &END COORD
   &END SUBSYS
 &END FORCE_EVAL



On Wednesday, July 25, 2012 3:22:50 PM UTC-4, IBethune wrote:
>
> Hi, 
>
> I would be very surprised if a machine upgrade could cause the software to 
> start producing numerical nonsense, however it is always a good idea to 
> recompile the code after a new hardware or software upgrade to ensure you 
> are getting good performance.  You should also update your code to a recent 
> SVN version if possible, to pick up any relevant bug-fixes.  This *may* 
> also help with the numerical troubles. 
>
> Beyond that it's hard to say without seeing an input file and more 
> specific detail of the problem. 
>
> Cheers 
>
> - Iain 
>
> -- 
>
> Iain Bethune 
> Applications Consultant, EPCC 
>
> Email: ibet... at epcc.ed.ac.uk 
> Twitter: @IainBethune 
> Tel/Fax: +44 (0)131 650 5201/6555 
> Mob: +44 (0)7598317015 
> Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ 
>
>
>
>
>
>
> On 25 Jul 2012, at 17:34, DEC014 wrote: 
>
> > I am running DFT MD Simulations on a Cray XE-6 machine.  They used to 
> run perfectly fine, however, the machines underwent some upgrades.  Now, 
> periodically and seemingly at random, the simulations run into NAN or  MPI 
> errors. In the OUT file, Barostat, Energy Drift, and Conserved Quantity, 
> produce NaN and a corresponding NaN shows up in the ENER file.  I'm 
> re-running a job that completed before on the same system to see if it's a 
> job error or system error.  I'm guessing the upgrades are the problem, but 
> I'm curious if any other are running into similar situations. 
> > 
> > If the Upgrades are the problem, what will solve the problem?  Recompile 
> the software? 
> > 
> > -- 
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