[AMBER] ERROR: max pairlist cutoff must be less than unit cell max sphere radius!

From: Vijay Manickam Achari <vjrajamany.yahoo.com>
Date: Mon, 24 Dec 2012 06:23:42 +0000 (GMT)

Dear Sir,

I am trying to simulate only water molecules in a box for 100 ns. I am using 1445 water molecules in a box size 50.499  43.396  20.071 and the parameter input file I use is as below:

Dynamic Simulation with Constant Pressure
 &cntrl
 imin=0,
 irest=0, ntx=1,
 ntxo=1, iwrap=1, nscm=1000,
 ntt=3, gamma_ln=5, temp0=300.0,
 ntb=2, ntp=2, pres0=1.0, taup=3.0,
 ntc=2, ntf=2,
 nstlim=100000, dt=0.002,
 ntwe=100,ntwx=500, ntpr=100, ntwr=-50000,
 ntwv=-1,ioutfm=1, ntwe=500
 cut = 9
 /

Problem:
After 38 ns the simulation terminates saying "ERROR:   max pairlist cutoff must be less than unit cell max sphere radius!" in output file.

I tried to search mailing list which address this issue but none I could get as a solution for my problem.
How this problem could be overcome?

For additional info:
*****************************************************

NSTEP =    12900   TIME(PS) =   74625.800  TEMP(K) =   304.19  PRESS =   103.0
 Etot   =    -11157.1172  EKtot   =      2620.4187  EPtot      =    -13777.5359
 BOND   =         0.0000  ANGLE   =         0.0000  DIHED      =         0.0000
 1-4 NB =         0.0000  1-4 EEL =         0.0000  VDWAALS    =      2089.6594
 EELEC  =    -15867.1953  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      1301.0637  VIRIAL  =      1203.2483  VOLUME     =     43982.8576
                                                    Density    =         0.9829
 ------------------------------------------------------------------------------


 NSTEP =    13000   TIME(PS) =   74626.000  TEMP(K) =   300.86  PRESS =  -430.6
 Etot   =    -11217.5137  EKtot   =      2591.7881  EPtot      =    -13809.3018
 BOND   =         0.0000  ANGLE   =         0.0000  DIHED      =         0.0000
 1-4 NB =         0.0000  1-4 EEL =         0.0000  VDWAALS    =      1994.6749
 EELEC  =    -15803.9767  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      1290.8073  VIRIAL  =      1699.6048  VOLUME     =     43971.0664
                                                    Density    =         0.9831
 ------------------------------------------------------------------------------

| ERROR:   max pairlist cutoff must be less than unit cell max sphere radius!
(END) 
****************************************************

The above is a output file I get.

Many thanks in advance.

Regards

 

Vijay Manickam
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
vjramana.gmail.com
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Received on Sun Dec 23 2012 - 22:30:02 PST
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