On Fri, Jul 08, 2011, Zhu Tong wrote:
>
> ***** Processor 7
> ***** System must be very inhomogeneous.
> ***** Readjusting recip sizes.
> In this slab, Atoms found: 15781 Allocated: 3616
>
>
> And the output file contains this:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1000 -2.2123E+05 NaN 0.0000E+00 N 1
>
> BOND = 0.0000 ANGLE = 0.0000 DIHED =
> 0.0000
> VDWAALS = -122.1316 EEL = -221112.5317 HBOND =
> 0.0000
> 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
You have wound up with two atoms almost of top of each other. I'd recommend
a serial run (you don't need parallel for a few minimization steps), and use
restraints (ntr=1) rather than ibelly to do minimization. Use SHAKE.
...good luck...dac
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Received on Fri Jul 08 2011 - 13:30:11 PDT
