Dear Amber Users,
i have tried to do the MD simulation of organic
molcules (about 14592 atoms). i am got the following error..
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Amber 7 SANDER Scripps/UCSF 2002
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| Fri Sep 2 12:35:40 2005
[-O]verwriting output
File Assignments:
| MDIN: dyn.in
| MDOUT: sander.out
|INPCRD: inpcrd
| PARM: prmtop
|RESTRT: dyn.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
MD_simulation (heating)
&cntrl
imin = 0, irest = 0, ntx = 1,
ntt = 1, temp0 = 300.0, tautp = 1.0,
ntp = 2, pres0 = 1.0, taup = 0.2,
ntb = 1, ntc = 2, tol = 0.00001, ntf = 2,
nstlim = 60000,
tempi = 0.0, dt = .001,
cut = 8.0,
ntpr = 200, ntwx = 200,
&end
END
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1. RESOURCE USE:
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| Flags: ISTAR2 MPI
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
| New format PARM file being parsed.
| Version = 1.000 Date = 09/02/05 Time = 10:15:16
NATOM = 14592 NTYPES = 8 NBONH = 7168 MBONA = 7936
NTHETH = 16128 MTHETA = 9984 NPHIH = 25342 MPHIA = 15104
NHPARM = 0 NPARM = 0 NNB = 76544 NRES = 128
NBONA = 7936 NTHETA = 9984 NPHIA = 15104 NUMBND = 13
NUMANG = 20 NPTRA = 16 NATYP = 10 NPHB = 0
IFBOX = 0 NMXRS = 114 IFCAP = 0 NEXTRA = 0
Static Integer Memory requirement of:13815257 exceeds MAXINT of
2000000
| Memory Use Allocated Used
| Real 2000000 1071496
| Hollerith 400000 87682
| Integer 2000000 13815257
| Max Nonbonded Pairs: 5400000
** Redimension and recompile
so i tried to reduce the cutoff value..but the result was the
same..could anyone tell the reason for this error...anand
ANANDA RAMA KRISHNAN .S
PhD Student
c/o. Prof. Rudolf Friedemann
Department of organic chemistry
Martin Luther university
Kurt-mothes-str.2
D-06120 Halle (saale),Germany
e-mail: ananda.selvaraj.chemie.uni-halle.de
Ph(lab) : (+int) 345 - 5525683
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Received on Fri Sep 02 2005 - 11:53:00 PDT
