On Sat, Jun 22, 2013, Chinthaka Ratnaweera wrote:
> Complete error msg as follows
> ***** System must be very inhomogeneous.
> ***** Readjusting recip sizes.
> In this slab, Atoms found: 119297 Allocated: 91707
>
>
> * NB pairs 216 21628899 exceeds capacity ( 21629083) 3
> SIZE OF NONBOND LIST = 21629083
> SANDER BOMB in subroutine nonbond_list
> Non bond list overflow!
> check MAXPR in locmem.f
Lots of debugging type questions:
1. Did you equilibrate the system in pure water (with NPT to a good final
density) before adding a small amount of ethanol? That might help see if the
problem is with the initial packmol setup.
2. Can you post your input file? It looks like you might have a large value
of cut(?).
3. Do short simulations and print often. Does the error happen right at the
beginning? Look carefuly at the density vs. time: is the system volume
changing quickly?
4. Try some runs with the serial version of the code (it doesn't care about
how atoms are allocated among processors.) Again, these should be short runs,
printing out often, so you can try to figure out what is happening.
...dac
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Received on Sat Jun 22 2013 - 06:00:03 PDT
