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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
| New format PARM file being parsed.
| Version = 1.000 Date = 02/28/03 Time = 14:54:24
NATOM = 31962 NTYPES = 18 NBONH = 30378 MBONA = 1605
NTHETH = 3785 MTHETA = 2178 NPHIH = 6978 MPHIA = 4116
NHPARM = 0 NPARM = 0 NNB = 56273 NRES = 9783
NBONA = 1605 NTHETA = 2178 NPHIA = 4116 NUMBND = 57
NUMANG = 119 NPTRA = 46 NATYP = 42 NPHB = 1
IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 0
| Memory Use Allocated Used
| Real 3800000 3260956
| Hollerith 1000000 680987
| Integer 3000000 2176651
| Max Nonbonded Pairs:12000000
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
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2. CONTROL DATA FOR THE RUN
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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 = 250, ntwv = 0, ntwe =
0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat=
0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb =
10
ipol = 1, gbsa = 0
dielc = 1.00000, cut = 10.00000, 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, dxm = 0.50000, drms = 0.10000
Polarizable options:
indmeth = 1, maxiter = 20, irstdip = 0, scaldip =
1
diptau = 11.00000, dipmass = 0.33000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc =
1
Box X = 65.253 Box Y = 76.336 Box Z = 79.146
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 72 NFFT2 = 80 NFFT3 = 80
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
Move Hydrogens
ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED
IN GROUP BELOW
GRAPH NAME = * SYMBOL = H TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HC TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = H1 TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HA TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HO TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HS TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HW TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = HP TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = H4 TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = H5 TREE SYMBOL = * RESIDUE TYPE
= *
GRP 1 RES 1 TO 9783
Number of atoms in this group = 20763
----- READING GROUP 2; TITLE:
Move inhibitor Hydrogens
ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED
IN GROUP BELOW
GRAPH NAME = * SYMBOL = hn TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = hc TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = h1 TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = ha TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = ho TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = hs TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = hw TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = hp TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = h4 TREE SYMBOL = * RESIDUE TYPE
= *
GRAPH NAME = * SYMBOL = h5 TREE SYMBOL = * RESIDUE TYPE
= *
GRP 2 RES 1 TO 9783
Number of atoms in this group = 49
----- END OF GROUP READ -----
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3. ATOMIC COORDINATES AND VELOCITIES
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begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 0
Sum of charges from parm topology file = 0.00001987
Forcing neutrality...
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4. RESULTS
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---------------------------------------------------
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 = 0.3251E-14 at 2.581700
| CHECK d/dx switch(x): max rel err = 0.8030E-11 at 2.732560
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| Local SIZE OF NONBOND LIST = 8378093
| TOTAL SIZE OF NONBOND LIST = 8378093
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -7.4890E+05 1.4374E+01 8.9147E+02 HG13 2363
BOND = 110.8935 ANGLE = 488.4841 DIHED =
458.4901
VDWAALS = 246.8441 EEL = -714096.7052 HBOND =
0.0000
1-4 VDW = 303.6799 1-4 EEL = -4677.1823 RESTRAINT =
0.0000
EPOLAR = -31739.0017 ETHREEB = 0.0000
Dipole convergence: rms = 0.403E-03 iters = 21.00
NSTEP ENERGY RMS GMAX NAME NUMBER
10 -7.4971E+05 1.1858E+01 4.5947E+02 HD2 1121
BOND = 124.7912 ANGLE = 480.9032 DIHED =
458.0102
VDWAALS = 75.9157 EEL = -714553.3230 HBOND =
0.0000
1-4 VDW = 303.4675 1-4 EEL = -4678.5193 RESTRAINT =
0.0000
EPOLAR = -31916.3046 ETHREEB = 0.0000
Dipole convergence: rms = 0.960E-04 iters = 9.00
NSTEP ENERGY RMS GMAX NAME NUMBER
20 -7.5353E+05 8.2393E+00 9.0293E+01 H3 1571
BOND = 889.1446 ANGLE = 427.5981 DIHED =
454.3842
VDWAALS = -213.5300 EEL = -717630.9078 HBOND =
0.0000
1-4 VDW = 301.1970 1-4 EEL = -4686.9452 RESTRAINT =
0.0000
EPOLAR = -33067.2745 ETHREEB = 0.0000
Dipole convergence: rms = 0.342E-04 iters = 2.00
NSTEP ENERGY RMS GMAX NAME NUMBER
30 -5.0563E+35 1.6097E+34 3.9360E+36 H1 3593
BOND = 11083.7352 ANGLE = 312.1750 DIHED =
437.6997
VDWAALS = -455.0935 EEL = ************* HBOND =
0.0000
1-4 VDW = 287.4668 1-4 EEL = -4694.0398 RESTRAINT =
0.0000
EPOLAR = ************* ETHREEB = 0.0000
Dipole convergence: rms = 0.219E+16 iters = 21.00
NSTEP ENERGY RMS GMAX NAME NUMBER
40 NAN NAN 0.0000E+00 N 1
BOND = nan ANGLE = nan DIHED =
nan
VDWAALS = -463.5263 EEL = nan HBOND =
0.0000
1-4 VDW = nan 1-4 EEL = nan RESTRAINT =
0.0000
EPOLAR = nan ETHREEB = 0.0000
Dipole convergence: rms = NAN iters = 21.00
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FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
271 NAN NAN 0.0000E+00 N 1
BOND = nan ANGLE = nan DIHED =
nan
VDWAALS = -463.5263 EEL = nan HBOND =
0.0000
1-4 VDW = nan 1-4 EEL = nan RESTRAINT =
0.0000
EPOLAR = nan ETHREEB = 0.0000
Dipole convergence: rms = NAN iters = 21.00
***** REPEATED LINMIN FAILURE *****
Received on Tue Apr 01 2003 - 13:53:01 PST