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1. RESOURCE USE:
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getting box info from netcdf restart file
NATOM = 238553 NTYPES = 19 NBONH = 231813 MBONA = 6906
NTHETH = 14792 MTHETA = 9416 NPHIH = 30808 MPHIA = 29876
NHPARM = 0 NPARM = 0 NNB = 373736 NRES = 75985
NBONA = 6906 NTHETA = 9416 NPHIA = 29876 NUMBND = 83
NUMANG = 180 NPTRA = 206 NATYP = 47 NPHB = 1
IFBOX = 1 NMXRS = 66 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Coordinate Index Table dimensions: 19 38 39
| Direct force subcell size = 4.6935 4.5396 4.5327
BOX TYPE: RECTILINEAR
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2. CONTROL DATA FOR THE RUN
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default_name
General flags:
imin = 0, nmropt = 1
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 2, ntpr = 5000, ntrx = 1, ntwr =
5000
iwrap = 0, ntwx = 0, ntwv = 0, ntwe =
0
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat=
0
Potential function:
ntf = 2, ntb = 2, igb = 0, nsnb =
25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 500000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = -1.00000
Langevin dynamics temperature regulation:
ig = 240918
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 5.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup = 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
NMR refinement options:
iscale = 0, noeskp = 1, ipnlty = 1, mxsub =
1
scalm = 100.00000, pencut = 0.10000, tausw = 0.10000
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 5000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 89.176 Box Y = 172.506 Box Z = 176.777
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 180 NFFT3 = 180
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
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3. ATOMIC COORDINATES AND VELOCITIES
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default_name
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
** No weight changes given **
RESTRAINTS:
Requested file redirections:
DISANG = disang.57.5
Restraints will be read from file: disang.57.5
Here are comments from the DISANG input file:
Number of restraints read = 1
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 75095
Sum of charges from parm topology file = 0.00299838
Forcing neutrality...
| Dynamic Memory, Types Used:
| Reals 9370003
| Integers 7010189
| Nonbonded Pairs Initial Allocation: 39844314
| GPU memory information (estimate):
| KB of GPU memory in use: 925850
| KB of CPU memory in use: 260980
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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 = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
33843.8
Etot = 799268359.5628 EKtot = 0.0000 EPtot =
799268359.5628
BOND = 438.8129 ANGLE = 1759.1345 DIHED =
9997.8663
1-4 NB = 2615.8612 1-4 EEL = 37243.5935 VDWAALS =
800538966.9396
EELEC = -1322662.6453 EHBOND = 0.0000 RESTRAINT =
0.0001
EAMBER (non-restraint) = 799268359.5627
EKCMT = 0.0000 VIRIAL = -1987167.2492 VOLUME =
2719428.9129
Density =
0.8847
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NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
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Received on Thu Nov 03 2016 - 05:30:04 PDT