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
