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
like:
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?
best
Albert
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