[gmx-users] Potential Energy = -nan
shikha agarwal
shikhaiiitabi at gmail.com
Mon Dec 27 20:35:58 CET 2010
hi,
I tried on other system , 4GB ram , core i3 ,64bit processor
; minim.mdp - used as input into grompp to generate em.tpr
; Parameters describing what to do, when to stop and what to save
integrator = steep ; Algorithm (steep = steepest descent
minimization)
emtol = 10.0 ; Stop minimization when the maximum force < 1000.0
kJ/mol/nm
emstep = 0.01 ; Energy step size
nsteps = 25000 ; Maximum number of (minimization) steps to
perform
; Parameters describing how to find the neighbors of each atom and how to
calculate the interactions
nstlist = 10 ; Frequency to update the neighbor list and long
range forces
ns_type = grid ; Method to determine neighbor list (simple,
grid)
rlist = 1.2 ; Cut-off for making neighbor list (short range
forces)
coulombtype = Shift ; Treatment of long range electrostatic
interactions
rcoulomb = 1.2 ; Short-range electrostatic cut-off
rvdw = 1.2 ; Short-range Van der Waals cut-off
pbc = xyz ; Periodic Boundary Conditions (yes/no)
nstxout = 1
result''''''''
Steepest Descents:
Tolerance (Fmax) = 1.00000e+01
Number of steps = 25000
Step= 14, Dmax= 1.2e-06 nm, Epot= -nan Fmax= 3.56233e+07, atom=
2455
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 10
Double precision normally gives you higher accuracy.
writing lowest energy coordinates.
Back Off! I just backed up after_em2.gro to ./#after_em2.gro.1#
Steepest Descents converged to machine precision in 15 steps,
but did not reach the requested Fmax < 10.
Potential Energy = -nan
Maximum force = 3.5637456e+07 on atom 2455
Norm of force = -nan
help me!
shikha
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