[gmx-users] Help: Potential energy = nan
a3arzi at vaidila.vdu.lt
Tue Sep 21 14:45:07 CEST 2004
Hello, dr. gmx-users,
There are problem porting my prepared MD files on cluster.
I simulate organic molecule clutser (MPI) in water. EM calculations
are made in my PC (Intel). For partial and full MD calcultations I
tried to move on cluster runing the same version of GROMACS (3.2.1,
After partial MD start:
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.97705e+02 3.02067e+02 9.27499e+02 3.75323e+03 3.42362e+01
LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) Potential
2.14049e+05 -1.36975e+03 -8.50726e+05 nan nan
Kinetic En. Total Energy Temperature Pressure (bar)
nan nan nan nan
Fatal error: ci = -2147483648 should be in 0 .. 4095 [FILE nsgrid.c, LINE 218]
Check EM calculation and reveald that there is no energy data!:
Steepest Descents converged to machine precision in 15 steps,
but did not reach the requested Fmax < 10.
Potential Energy = nan
Maximum force = 1.8116943e+04 on atom 2182
Norm of force = 1.6091888e+05
ALL the same calculation on another PC (Athlon) runs fine.
Have no idea abou that. I tryed to repeat all steps of job preparation
in cluster, but without any success.
With best wishes
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