Dear Sir
I am trying to run a minimization of a solid organical molecuar crystal . In it ,each monomer embraces 20 atoms. The structure is Triclinic . I established a 5*10*4 supercell containing 20000 atoms. when excuting process of minimization,I
came accross the fllowing error :
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 = 0.7766E-11 at 2.666360
---------------------------------------------------
* NB pairs 13761 38869173 exceeds capacity ( 38880000)
SIZE OF NONBOND LIST = 38880000
SANDER BOMB in subroutine nonbond_list
Non bond list overflow!
check MAXPR in locmem.f
Your Sincerely
2011-06-09
2011-06-09
hanlu0366
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Received on Thu Jun 09 2011 - 05:00:03 PDT
