[gmx-users] GPU job often stopped

Albert mailmd2011 at gmail.com
Mon Apr 29 14:41:58 CEST 2013

On 04/28/2013 05:45 PM, Justin Lemkul wrote:
> Frequent failures suggest instability in the simulated system. Check 
> your .log file or stderr for informative Gromacs diagnostic information.
> -Justin 

my log file didn't have any errors, the end of topped log file something 

DD  step 22599999  vol min/aver 0.967  load imb.: force  0.8%

            Step           Time         Lambda
        22600000    45200.00000        0.00000

    Energies (kJ/mol)
           Angle            U-B    Proper Dih.  Improper Dih.          LJ-14
     9.86437e+03    4.02406e+04    3.52809e+04    6.13542e+02 8.61815e+03
      Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
     1.25055e+04    3.05477e+04   -9.05956e+03   -6.02400e+05 1.58357e+03
  Position Rest.      Potential    Kinetic En.   Total Energy Temperature
     1.39149e+02   -4.72066e+05    1.37165e+05   -3.34901e+05 3.11958e+02
  Pres. DC (bar) Pressure (bar)   Constr. rmsd
    -2.94092e+02   -7.91535e+01    1.79812e-05

also in the information file I only obtained information:

step 13300, will finish Tue Apr 30 14:41
NOTE: Turning on dynamic load balancing

Probably the machine was restarted from time to time?


More information about the gromacs.org_gmx-users mailing list