Dear all,
I am equilibrating a huge system (>300,000 atoms) performing first
geometry optimization (2 step) and subsequent circles of NVT & NPT
runs with harmonic restrains on a specific set of atoms.
Unfortunately, when mooving in NVT from the optimization, the
simulation crashes with the following error.
As you see, the energetics are pretty big!!!
Do you have some insigths?
thank you very much
Giulia
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.33
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.80
|---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 14.80 PRESS = 0.0
Etot = -1319606.4877 EKtot = 8449.2471 EPtot = -1328055.7347
BOND = 707.2622 ANGLE = 3082.4391 DIHED = 9119.4148
1-4 NB = 3134.1167 1-4 EEL = -73928.7208 VDWAALS = 182131.8203
EELEC = -1452302.0670 EHBOND = 0.0000 RESTRAINT = 0.0000
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Received on Sun Oct 23 2016 - 14:00:02 PDT
