Dear All,
I have been running MD for diphosphoric acid anion with the following input
but I get the error message below. Helps will be welcomed!
INPUT
&cntrl
imin=0, irest=1, ntx=5,
nstlim=250000, dt=0.002,
ntc=4, ntf=4,
ntt=1, tautp=0.5,
tempi=600.0, temp0=600.0,
ntpr=500, ntwx=500,
ntb=0, igb=0,
cut=999
/
ERROR MESSAGE!!!
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 1
| TOTAL SIZE OF NONBOND LIST = 1
vlimit exceeded for step 369; vmax = 22.0998
vlimit exceeded for step 373; vmax = 54.3352
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 1 1 2
--
Necmettin Pirinccioglu (BSc, PhD)
Department of Chemistry
University of Dicle
21280 Diyarbakir
TURKEY
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Received on Thu Feb 25 2016 - 01:00:05 PST
