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1. RESOURCE USE:
------------------------------------------------------------------------
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| Flags:
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 5.010
| New format PARM file being parsed.
| Version = 1.000 Date = 02/22/05 Time = 16:40:53
NATOM = 11 NTYPES = 4 NBONH = 7 MBONA = 3
NTHETH = 16 MTHETA = 2 NPHIH = 17 MPHIA = 1
NHPARM = 0 NPARM = 0 NNB = 47 NRES = 1
NBONA = 3 NTHETA = 2 NPHIA = 1 NUMBND = 4
NUMANG = 7 NPTRA = 5 NATYP = 4 NPHB = 0
IFBOX = 1 NMXRS = 11 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 89727
| Hollerith 69
| Integer 42095
| Max Pairs 55
| Max Rstack 3564
| Max Istack 55
| Total 893 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
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2. CONTROL DATA FOR THE RUN
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SSH
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 10, ntrx = 1, ntwr =
500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe =
0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat=
0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb =
25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 3.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 1, ntr = 0
Energy minimization:
maxcyc = 1000, ncyc = 250, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 10.020 Box Y = 10.020 Box Z = 10.779
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 10 NFFT2 = 10 NFFT3 = 10
Cutoff= 3.000 Tol =0.100E-04
Ewald Coefficient = 0.98370
Interpolation order = 4
Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!
LOADING THE BELLY ATOMS AS GROUPS
Mask !.SA; matches 10 atoms
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3. ATOMIC COORDINATES AND VELOCITIES
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SSH
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 0
Sum of charges from parm topology file = 0.00000100
Forcing neutrality...
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4. RESULTS
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Exceeding lastrst in get_stack
lastrst = 3564
top_stk= 0
isize = 22133
request= 22133
Increase lastrst in the &cntrl namelist
localhost 129%
-----Original Message-----
From: owner-amber.scripps.edu
To: amber.scripps.edu
Sent: 2/23/2005 12:53 AM
Subject: Re: AMBER: lastrst
On Tue, Feb 22, 2005, Stern, Julie wrote:
>
> Exceeding lastrst in get_stack
> lastrst = 3564
> top_stk= 0
> isize = 22133
> request= 22133
> Increase lastrst in the &cntrl namelist
If this is amber8, it looks like a bug in the code: you are not supposed
to get "lastrst" errors, and there is no simple way to get around it.
It
presumably is arising from some combination of input parameters that is
causing the program to use more memory than it is expecting to.
Does it run if you set ibelly=0? If you can figure out what triggers
the error, that will help us; otherwise you will probably have to post
the
inputs that you are using.
....good luck...dac
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Received on Wed Feb 23 2005 - 21:53:02 PST