AMBER Archive (2005)

Subject: AMBER: Minimization of avg structure-SANDER Bomb

From: Vineet Pande (pande_vineet_at_hotmail.com)
Date: Thu Mar 17 2005 - 08:50:03 CST

Dear All:
I was trying to minimize an average structure with BOX info....got from
Ptraj (as a restart file), but the following error occurs:

---------------------------------------------------
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 = 0.8987E-11 at 2.875760
---------------------------------------------------

* NB pairs 394 11607260 exceeds capacity ( 11607624) 0
     SIZE OF NONBOND LIST = 11607624
SANDER BOMB in subroutine nonbond_list
Non bond list overflow!
check MAXPR in locmem.f
.......................................................................................................................................

MY INPUT IS:
Total minimization
&cntrl
ntx = 1, ntrx = 1,
ntpr = 100,
ntf = 1, ntb = 2, dielc = 1,
cut = 8.0, nsnb = 25,
scnb = 2.0, scee = 1.2,
ntr = 0,
imin = 1, maxcyc =15000, ncyc = 2500,
ntmin = 1, dx0 = 0.1, drms = 0.01,
temp0 = 300.0, tempi = 300.0, ntt = 0,
vlimit = 20.0,
ntp = 1, npscal = 1, ntc = 1,
&end
&ewald
a=66.778, b=78.941, c=90.444,
alpha=90, beta=90, gamma=90,
order=4, verbose=0, netfrc=1,
ew_type=0, dsum_tol=0.000001,
vdwmeth=1,skinnb=1, nbflag=1,use_pme=1, eedmeth=1,
&end
............................................................................................................................................................................

How to solve the problem of NB pairs....i tried different cutoffs but no
rescue!
Thanks in advance,
Vineet

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