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wat_defrost.out
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-------------------------------------------------------
Amber 18 SANDER 2018
-------------------------------------------------------
| Run on 07/23/2018 at 18:26:57
| Executable path: /mnt/c/Users/detlab/Bin/amber18/bin/sander
| Working directory: /mnt/c/Users/detlab/Documents/Water-model/Water-Amber-Lab/Amber-Lab
| Hostname: Unknown
[-O]verwriting output
File Assignments:
| MDIN: 2_defrost.in.txt
| MDOUT: wat_defrost.out
|INPCRD: wat_min.rst
| PARM: wat.prmtop
|RESTRT: wat_defrost.rst
| REFC: refc
| MDVEL: mdvel
| MDFRC: mdfrc
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
| MTMD: mtmd
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
Here is the input file:
Step 2: Heat system from 0 K to target temperature. IMPORTANT: Change temp0 before running! Simulation time: 20 ps
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 9.287,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 10000, dt = 0.002,
ntpr = 100, ntwx = 0, ntwr = 1000
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting box info from netcdf restart file
| NetCDF restart box info found
|Largest sphere to fit in unit cell has radius = 11.703
| New format PARM file being parsed.
| Version = 1.000 Date = 06/15/18 Time = 18:36:46
NATOM = 1296 NTYPES = 2 NBONH = 1296 MBONA = 0
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 1728 NRES = 432
NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2
NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 1
IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 171885
| Hollerith 4322
| Integer 49385
| Max Pairs 621182
| nblistReal 15552
| nblist Int 51617
| Total 4302 kbytes
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
default_name
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 2, ntpr = 100, ntrx = 1, ntwr = 1000
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 9.28700, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 10000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = 20.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 24.934 Box Y = 23.406 Box Z = 28.564
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 24 NFFT2 = 24 NFFT3 = 30
Cutoff= 9.287 Tol =0.100E-04
Ewald Coefficient = 0.29759
Interpolation order = 4
| INFO: Old style inpcrd file read
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 432
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 2592.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 2592. NUM_NOSHAKE = 0 CORRECTED RNDFP = 2592.
| TOTAL # of degrees of freedom (RNDF) = 2592.
---------------------------------------------------
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 = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 310551
| TOTAL SIZE OF NONBOND LIST = 310551
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -6160.4273 EKtot = 0.0000 EPtot = -6160.4273
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1111.3153
EELEC = -7271.7426 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6126E-02
------------------------------------------------------------------------------
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 57.69 PRESS = 0.0
Etot = -5004.2636 EKtot = 148.5778 EPtot = -5152.8415
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1014.9697
EELEC = -6167.8112 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2249E-02
------------------------------------------------------------------------------
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 100.65 PRESS = 0.0
Etot = -4783.1840 EKtot = 259.2200 EPtot = -5042.4040
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.2915
EELEC = -5938.6955 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1019E-03
------------------------------------------------------------------------------
NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 126.78 PRESS = 0.0
Etot = -4600.6389 EKtot = 326.5011 EPtot = -4927.1400
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 819.2250
EELEC = -5746.3650 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2331E-03
------------------------------------------------------------------------------
NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 160.39 PRESS = 0.0
Etot = -4443.8831 EKtot = 413.0789 EPtot = -4856.9620
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 844.9031
EELEC = -5701.8651 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1875E-03
------------------------------------------------------------------------------
NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 184.42 PRESS = 0.0
Etot = -4316.7557 EKtot = 474.9610 EPtot = -4791.7167
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 883.5308
EELEC = -5675.2475 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7345E-03
------------------------------------------------------------------------------
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 194.03 PRESS = 0.0
Etot = -4206.3427 EKtot = 499.7172 EPtot = -4706.0599
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.8777
EELEC = -5567.9376 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2494E-03
------------------------------------------------------------------------------
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 211.74 PRESS = 0.0
Etot = -4105.4914 EKtot = 545.3216 EPtot = -4650.8129
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.8953
EELEC = -5566.7083 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5695E-03
------------------------------------------------------------------------------
NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 227.64 PRESS = 0.0
Etot = -4028.4249 EKtot = 586.2545 EPtot = -4614.6794
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 825.2591
EELEC = -5439.9385 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1839E-03
------------------------------------------------------------------------------
NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 229.22 PRESS = 0.0
Etot = -3941.7343 EKtot = 590.3330 EPtot = -4532.0673
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 752.1928
EELEC = -5284.2601 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2254E-03
------------------------------------------------------------------------------
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 261.24 PRESS = 0.0
Etot = -3853.8684 EKtot = 672.8007 EPtot = -4526.6690
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 741.9659
EELEC = -5268.6349 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1642E-03
------------------------------------------------------------------------------
NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 248.89 PRESS = 0.0
Etot = -3799.1288 EKtot = 641.0000 EPtot = -4440.1288
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 748.5081
EELEC = -5188.6369 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3373E-03
------------------------------------------------------------------------------
NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 256.39 PRESS = 0.0
Etot = -3742.9568 EKtot = 660.3071 EPtot = -4403.2639
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 776.1685
EELEC = -5179.4324 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1155E-03
------------------------------------------------------------------------------
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 270.93 PRESS = 0.0
Etot = -3677.8314 EKtot = 697.7507 EPtot = -4375.5821
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 777.2251
EELEC = -5152.8072 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1024E-04
------------------------------------------------------------------------------
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 275.88 PRESS = 0.0
Etot = -3644.8997 EKtot = 710.5033 EPtot = -4355.4030
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 762.1111
EELEC = -5117.5141 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4279E-03
------------------------------------------------------------------------------
NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 275.94 PRESS = 0.0
Etot = -3609.2566 EKtot = 710.6685 EPtot = -4319.9252
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 693.7452
EELEC = -5013.6703 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6281E-03
------------------------------------------------------------------------------
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 282.44 PRESS = 0.0
Etot = -3587.4969 EKtot = 727.4009 EPtot = -4314.8978
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 714.3551
EELEC = -5029.2528 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4379E-03
------------------------------------------------------------------------------
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 284.48 PRESS = 0.0
Etot = -3528.9604 EKtot = 732.6569 EPtot = -4261.6172
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 695.1253
EELEC = -4956.7426 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1711E-05
------------------------------------------------------------------------------
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 273.93 PRESS = 0.0
Etot = -3508.6834 EKtot = 705.4735 EPtot = -4214.1569
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 721.9532
EELEC = -4936.1100 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1048E-04
------------------------------------------------------------------------------
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 297.45 PRESS = 0.0
Etot = -3479.5490 EKtot = 766.0468 EPtot = -4245.5958
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 692.8402
EELEC = -4938.4360 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1089E-04
------------------------------------------------------------------------------
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 281.62 PRESS = 0.0
Etot = -3480.2581 EKtot = 725.2888 EPtot = -4205.5470
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 678.6000
EELEC = -4884.1470 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5355E-03
------------------------------------------------------------------------------
NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 279.38 PRESS = 0.0
Etot = -3449.6241 EKtot = 719.5059 EPtot = -4169.1301
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 726.4006
EELEC = -4895.5307 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1056E-03
------------------------------------------------------------------------------
NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 274.92 PRESS = 0.0
Etot = -3440.1076 EKtot = 708.0416 EPtot = -4148.1491
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 651.1011
EELEC = -4799.2503 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1461E-03
------------------------------------------------------------------------------
NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 268.64 PRESS = 0.0
Etot = -3392.9290 EKtot = 691.8661 EPtot = -4084.7952
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 689.0128
EELEC = -4773.8080 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4437E-03
------------------------------------------------------------------------------
NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 274.97 PRESS = 0.0
Etot = -3364.7415 EKtot = 708.1528 EPtot = -4072.8943
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 635.3064
EELEC = -4708.2007 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8965E-03
------------------------------------------------------------------------------
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 277.84 PRESS = 0.0
Etot = -3349.0281 EKtot = 715.5492 EPtot = -4064.5773
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 628.0208
EELEC = -4692.5981 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1535E-03
------------------------------------------------------------------------------
NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 289.92 PRESS = 0.0
Etot = -3338.4221 EKtot = 746.6660 EPtot = -4085.0882
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 634.2541
EELEC = -4719.3423 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6628E-03
------------------------------------------------------------------------------
NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 296.12 PRESS = 0.0
Etot = -3308.8761 EKtot = 762.6296 EPtot = -4071.5057
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 641.0113
EELEC = -4712.5170 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3445E-03
------------------------------------------------------------------------------
NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 285.67 PRESS = 0.0
Etot = -3311.1983 EKtot = 735.7104 EPtot = -4046.9088
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 646.0424
EELEC = -4692.9511 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2063E-03
------------------------------------------------------------------------------
NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 265.59 PRESS = 0.0
Etot = -3289.7998 EKtot = 684.0075 EPtot = -3973.8073
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 593.1596
EELEC = -4566.9669 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3132E-03
------------------------------------------------------------------------------
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 286.12 PRESS = 0.0
Etot = -3266.4831 EKtot = 736.8817 EPtot = -4003.3648
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 627.1058
EELEC = -4630.4706 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3157E-03
------------------------------------------------------------------------------
NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 285.37 PRESS = 0.0
Etot = -3278.1819 EKtot = 734.9457 EPtot = -4013.1276
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 598.2958
EELEC = -4611.4234 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1742E-03
------------------------------------------------------------------------------
NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 271.74 PRESS = 0.0
Etot = -3270.3423 EKtot = 699.8500 EPtot = -3970.1923
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 576.3204
EELEC = -4546.5127 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5185E-03
------------------------------------------------------------------------------
NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 294.64 PRESS = 0.0
Etot = -3238.5559 EKtot = 758.8070 EPtot = -3997.3629
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 640.5915
EELEC = -4637.9544 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3636E-03
------------------------------------------------------------------------------
NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 292.77 PRESS = 0.0
Etot = -3235.7263 EKtot = 754.0055 EPtot = -3989.7318
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 579.2475
EELEC = -4568.9793 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1964E-03
------------------------------------------------------------------------------
NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 303.99 PRESS = 0.0
Etot = -3188.2890 EKtot = 782.8897 EPtot = -3971.1786
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 613.9212
EELEC = -4585.0999 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5397E-04
------------------------------------------------------------------------------
NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 292.16 PRESS = 0.0
Etot = -3170.2617 EKtot = 752.4234 EPtot = -3922.6851
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 561.2669
EELEC = -4483.9521 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3389E-03
------------------------------------------------------------------------------
NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 296.36 PRESS = 0.0
Etot = -3146.1662 EKtot = 763.2553 EPtot = -3909.4215
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 587.4645
EELEC = -4496.8860 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1342E-04
------------------------------------------------------------------------------
NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 298.07 PRESS = 0.0
Etot = -3138.4314 EKtot = 767.6611 EPtot = -3906.0925
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 580.1440
EELEC = -4486.2365 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4544E-03
------------------------------------------------------------------------------
NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 301.53 PRESS = 0.0
Etot = -3128.1861 EKtot = 776.5684 EPtot = -3904.7545
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 581.9900
EELEC = -4486.7445 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1665E-04
------------------------------------------------------------------------------
NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 304.77 PRESS = 0.0
Etot = -3107.0468 EKtot = 784.9145 EPtot = -3891.9613
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 568.9239
EELEC = -4460.8852 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7476E-03
------------------------------------------------------------------------------
NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 300.62 PRESS = 0.0
Etot = -3128.4029 EKtot = 774.2295 EPtot = -3902.6325
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 498.5821
EELEC = -4401.2146 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1477E-03
------------------------------------------------------------------------------
NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 289.69 PRESS = 0.0
Etot = -3139.7780 EKtot = 746.0623 EPtot = -3885.8403
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 533.6629
EELEC = -4419.5032 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8632E-04
------------------------------------------------------------------------------
NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 310.24 PRESS = 0.0
Etot = -3161.4837 EKtot = 798.9938 EPtot = -3960.4775
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 584.5069
EELEC = -4544.9844 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2926E-03
------------------------------------------------------------------------------
NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 304.97 PRESS = 0.0
Etot = -3200.2511 EKtot = 785.4098 EPtot = -3985.6609
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 656.6750
EELEC = -4642.3360 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3116E-03
------------------------------------------------------------------------------
NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 295.93 PRESS = 0.0
Etot = -3197.6253 EKtot = 762.1290 EPtot = -3959.7544
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 612.4304
EELEC = -4572.1848 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1336E-03
------------------------------------------------------------------------------
NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 296.66 PRESS = 0.0
Etot = -3204.3844 EKtot = 764.0128 EPtot = -3968.3972
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 597.1454
EELEC = -4565.5426 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4819E-03
------------------------------------------------------------------------------
NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 298.49 PRESS = 0.0
Etot = -3172.2890 EKtot = 768.7370 EPtot = -3941.0260
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 602.1131
EELEC = -4543.1391 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1681E-03
------------------------------------------------------------------------------
NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 306.39 PRESS = 0.0
Etot = -3185.9097 EKtot = 789.0833 EPtot = -3974.9930
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 592.0379
EELEC = -4567.0309 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1326E-03
------------------------------------------------------------------------------
NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 297.41 PRESS = 0.0
Etot = -3159.9915 EKtot = 765.9602 EPtot = -3925.9518
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 564.5191
EELEC = -4490.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2386E-03
------------------------------------------------------------------------------
NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 297.87 PRESS = 0.0
Etot = -3116.8280 EKtot = 767.1275 EPtot = -3883.9556
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 557.2775
EELEC = -4441.2331 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1800E-03
------------------------------------------------------------------------------
NSTEP = 5100 TIME(PS) = 10.200 TEMP(K) = 296.43 PRESS = 0.0
Etot = -3150.9600 EKtot = 763.4231 EPtot = -3914.3830
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 616.5259
EELEC = -4530.9090 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3969E-03
------------------------------------------------------------------------------
NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 294.81 PRESS = 0.0
Etot = -3161.1449 EKtot = 759.2437 EPtot = -3920.3886
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 562.7632
EELEC = -4483.1517 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7094E-03
------------------------------------------------------------------------------
NSTEP = 5300 TIME(PS) = 10.600 TEMP(K) = 290.09 PRESS = 0.0
Etot = -3174.9212 EKtot = 747.0929 EPtot = -3922.0141
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 553.9319
EELEC = -4475.9460 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3517E-03
------------------------------------------------------------------------------
NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 290.03 PRESS = 0.0
Etot = -3191.6310 EKtot = 746.9527 EPtot = -3938.5838
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 623.6522
EELEC = -4562.2360 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4785E-03
------------------------------------------------------------------------------
NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 299.10 PRESS = 0.0
Etot = -3187.6484 EKtot = 770.3143 EPtot = -3957.9627
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 580.1448
EELEC = -4538.1076 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1390E-04
------------------------------------------------------------------------------
NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 293.65 PRESS = 0.0
Etot = -3180.4529 EKtot = 756.2688 EPtot = -3936.7217
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 604.3517
EELEC = -4541.0734 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1067E-03
------------------------------------------------------------------------------
NSTEP = 5700 TIME(PS) = 11.400 TEMP(K) = 294.84 PRESS = 0.0
Etot = -3179.0657 EKtot = 759.3318 EPtot = -3938.3975
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 563.3871
EELEC = -4501.7846 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1323E-03
------------------------------------------------------------------------------
NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 306.84 PRESS = 0.0
Etot = -3143.2686 EKtot = 790.2278 EPtot = -3933.4964
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 569.5076
EELEC = -4503.0039 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2023E-03
------------------------------------------------------------------------------
NSTEP = 5900 TIME(PS) = 11.800 TEMP(K) = 308.85 PRESS = 0.0
Etot = -3169.7303 EKtot = 795.3999 EPtot = -3965.1301
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 589.6691
EELEC = -4554.7993 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1912E-03
------------------------------------------------------------------------------
NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 299.70 PRESS = 0.0
Etot = -3153.6675 EKtot = 771.8543 EPtot = -3925.5218
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 574.3567
EELEC = -4499.8785 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7110E-03
------------------------------------------------------------------------------
NSTEP = 6100 TIME(PS) = 12.200 TEMP(K) = 305.54 PRESS = 0.0
Etot = -3144.4827 EKtot = 786.8990 EPtot = -3931.3817
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 555.7560
EELEC = -4487.1377 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4545E-03
------------------------------------------------------------------------------
NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 309.82 PRESS = 0.0
Etot = -3122.4997 EKtot = 797.9068 EPtot = -3920.4065
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 588.1999
EELEC = -4508.6064 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2700E-03
------------------------------------------------------------------------------
NSTEP = 6300 TIME(PS) = 12.600 TEMP(K) = 294.89 PRESS = 0.0
Etot = -3101.6696 EKtot = 759.4478 EPtot = -3861.1174
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 558.5084
EELEC = -4419.6259 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2729E-03
------------------------------------------------------------------------------
NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 317.00 PRESS = 0.0
Etot = -3075.4240 EKtot = 816.4000 EPtot = -3891.8240
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 537.0978
EELEC = -4428.9218 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1074E-03
------------------------------------------------------------------------------
NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 307.87 PRESS = 0.0
Etot = -3083.3012 EKtot = 792.8773 EPtot = -3876.1785
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 578.8556
EELEC = -4455.0341 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.6639E-04
------------------------------------------------------------------------------
NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 301.61 PRESS = 0.0
Etot = -3096.7223 EKtot = 776.7545 EPtot = -3873.4767
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 641.3552
EELEC = -4514.8320 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8281E-03
------------------------------------------------------------------------------
NSTEP = 6700 TIME(PS) = 13.400 TEMP(K) = 300.90 PRESS = 0.0
Etot = -3124.7534 EKtot = 774.9420 EPtot = -3899.6954
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 552.3623
EELEC = -4452.0577 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4643E-03
------------------------------------------------------------------------------
NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 306.82 PRESS = 0.0
Etot = -3138.1232 EKtot = 790.1931 EPtot = -3928.3162
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 552.3137
EELEC = -4480.6299 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3176E-03
------------------------------------------------------------------------------
NSTEP = 6900 TIME(PS) = 13.800 TEMP(K) = 298.04 PRESS = 0.0
Etot = -3145.4428 EKtot = 767.5845 EPtot = -3913.0273
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 629.1154
EELEC = -4542.1427 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1317E-03
------------------------------------------------------------------------------
NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 307.08 PRESS = 0.0
Etot = -3155.1380 EKtot = 790.8484 EPtot = -3945.9865
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 540.7132
EELEC = -4486.6996 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3369E-03
------------------------------------------------------------------------------
NSTEP = 7100 TIME(PS) = 14.200 TEMP(K) = 309.75 PRESS = 0.0
Etot = -3161.7154 EKtot = 797.7368 EPtot = -3959.4523
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 568.0333
EELEC = -4527.4856 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3923E-04
------------------------------------------------------------------------------
NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 296.45 PRESS = 0.0
Etot = -3167.3531 EKtot = 763.4707 EPtot = -3930.8238
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 593.1531
EELEC = -4523.9768 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3690E-03
------------------------------------------------------------------------------
NSTEP = 7300 TIME(PS) = 14.600 TEMP(K) = 304.56 PRESS = 0.0
Etot = -3157.5863 EKtot = 784.3570 EPtot = -3941.9433
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 584.6461
EELEC = -4526.5894 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1456E-03
------------------------------------------------------------------------------
NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 306.74 PRESS = 0.0
Etot = -3159.7435 EKtot = 789.9861 EPtot = -3949.7296
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 564.9106
EELEC = -4514.6402 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1801E-03
------------------------------------------------------------------------------
NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 312.47 PRESS = 0.0
Etot = -3151.6414 EKtot = 804.7262 EPtot = -3956.3676
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 582.4650
EELEC = -4538.8326 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8190E-04
------------------------------------------------------------------------------
NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 305.67 PRESS = 0.0
Etot = -3147.6835 EKtot = 787.2162 EPtot = -3934.8997
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 571.2779
EELEC = -4506.1776 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3212E-03
------------------------------------------------------------------------------
NSTEP = 7700 TIME(PS) = 15.400 TEMP(K) = 283.63 PRESS = 0.0
Etot = -3165.3893 EKtot = 730.4595 EPtot = -3895.8488
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 584.8925
EELEC = -4480.7413 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3397E-03
------------------------------------------------------------------------------
NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 302.91 PRESS = 0.0
Etot = -3148.6943 EKtot = 780.1167 EPtot = -3928.8111
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 556.5255
EELEC = -4485.3366 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1482E-04
------------------------------------------------------------------------------
NSTEP = 7900 TIME(PS) = 15.800 TEMP(K) = 304.51 PRESS = 0.0
Etot = -3155.8300 EKtot = 784.2430 EPtot = -3940.0730
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 571.8749
EELEC = -4511.9480 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5702E-03
------------------------------------------------------------------------------
NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 293.93 PRESS = 0.0
Etot = -3186.9146 EKtot = 756.9865 EPtot = -3943.9011
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 571.3620
EELEC = -4515.2631 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8321E-04
------------------------------------------------------------------------------
NSTEP = 8100 TIME(PS) = 16.200 TEMP(K) = 290.40 PRESS = 0.0
Etot = -3176.8972 EKtot = 747.8905 EPtot = -3924.7877
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 600.8562
EELEC = -4525.6440 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2312E-03
------------------------------------------------------------------------------
NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 295.34 PRESS = 0.0
Etot = -3170.8734 EKtot = 760.6088 EPtot = -3931.4822
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 586.6668
EELEC = -4518.1490 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3481E-03
------------------------------------------------------------------------------
NSTEP = 8300 TIME(PS) = 16.600 TEMP(K) = 303.61 PRESS = 0.0
Etot = -3151.4962 EKtot = 781.9193 EPtot = -3933.4155
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 575.2157
EELEC = -4508.6311 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1208E-03
------------------------------------------------------------------------------
NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 310.26 PRESS = 0.0
Etot = -3140.4966 EKtot = 799.0429 EPtot = -3939.5394
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 570.1556
EELEC = -4509.6951 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8233E-03
------------------------------------------------------------------------------
NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 292.69 PRESS = 0.0
Etot = -3148.3759 EKtot = 753.7828 EPtot = -3902.1586
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 583.2442
EELEC = -4485.4028 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3118E-03
------------------------------------------------------------------------------
NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 295.71 PRESS = 0.0
Etot = -3158.6998 EKtot = 761.5773 EPtot = -3920.2771
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 574.5866
EELEC = -4494.8637 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4750E-03
------------------------------------------------------------------------------
NSTEP = 8700 TIME(PS) = 17.400 TEMP(K) = 287.80 PRESS = 0.0
Etot = -3164.5406 EKtot = 741.1905 EPtot = -3905.7311
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 557.9078
EELEC = -4463.6389 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1934E-03
------------------------------------------------------------------------------
NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 300.62 PRESS = 0.0
Etot = -3144.0424 EKtot = 774.2284 EPtot = -3918.2708
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 567.7892
EELEC = -4486.0600 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3887E-03
------------------------------------------------------------------------------
NSTEP = 8900 TIME(PS) = 17.800 TEMP(K) = 295.30 PRESS = 0.0
Etot = -3144.6855 EKtot = 760.5048 EPtot = -3905.1903
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 543.5644
EELEC = -4448.7547 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.7640E-03
------------------------------------------------------------------------------
NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 301.13 PRESS = 0.0
Etot = -3148.6342 EKtot = 775.5374 EPtot = -3924.1716
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 586.8106
EELEC = -4510.9823 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.8918E-03
------------------------------------------------------------------------------
NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 301.16 PRESS = 0.0
Etot = -3163.2729 EKtot = 775.5969 EPtot = -3938.8698
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 589.4145
EELEC = -4528.2843 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1237E-03
------------------------------------------------------------------------------
NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 304.06 PRESS = 0.0
Etot = -3139.2268 EKtot = 783.0750 EPtot = -3922.3018
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 534.6951
EELEC = -4456.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1484E-04
------------------------------------------------------------------------------