Hi all,
I was running a minimisation on AMBER9 in windows using cygwin and
the computer went off due to a power surge while the job was running. Now
when i'm trying to run it again it's giving the following problem. What
should I do? Please help...
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------
Amber 9 SANDER 2006
-------------------------------------------------------
| Run on 07/11/2006 at 20:02:28
[-O]verwriting output
File Assignments:
| MDIN: min1.in
| MDOUT: min4.out
|INPCRD:
aptase_neutral.inpcrd
| PARM:
atpase_neutral.prmtop
|RESTRT: min4.rst
| REFC:
refc
| MDVEL:
mdvel
| MDEN:
mden
| MDCRD:
mdcrd
|MDINFO:
mdinfo
|INPDIP:
inpdip
|RSTDIP:
rstdip
Here is the input file:
minimisation run for
F1ATpase
&cntrl
imin =
1,
ntpr=5,
maxcyc
=500,
ncyc =
250,
ntb =
0,
igb=1,
ntr =
0,
cut =
10,
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
|
Flags:
| New format PARM file being parsed.
| Version = 1.000 Date = 07/11/06 Time = 19:58:22
NATOM = 49825 NTYPES = 21 NBONH = 25164 MBONA = 24977
NTHETH = 57073 MTHETA = 33827 NPHIH = 107156 MPHIA = 66222
NHPARM = 0 NPARM = 0 NNB = 274472 NRES = 3290
NBONA = 24977 NTHETA = 33827 NPHIA = 66222 NUMBND = 60
NUMANG = 125 NPTRA = 61 NATYP = 42 NPHB = 1
IFBOX = 0 NMXRS = 43 IFCAP = 0 NEXTRA = 0
NCOPY = 0
Implicit solvent radii are modified Bondi radii
(mbondi)
| Memory Use Allocated
| Real 3190341
| Hollerith 302242
| Integer 2505589
| Max Pairs 1
| nblistReal 0
| nblist Int 0
| Total 35892 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
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 = 5, 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 = 0, igb = 1, nsnb =
25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000
gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500
rdt = 0.00000, rgbmax = 25.00000
alpb = 0
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 500, ncyc = 250, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Unit 30 Error on OPEN:
aptase_neutral.inpcrd
--
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Gobind Singh Bisht
Department Of Biotechnology
IIT Kharagpur, Kharagpur-721302
West Bengal,
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Received on Wed Jul 12 2006 - 06:07:16 PDT
