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|
-------------------------------------------------------
Amber 11 SANDER 2010
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 11
| Run on 07/12/2011 at 09:06:18
[-O]verwriting output
File Assignments:
| MDIN: run2.in
| MDOUT: run2.out
| INPCRD: run1.rst7
| PARM: ../Struct-mbondi/trpzip2.ff10.mbondi.parm7
| RESTRT: run2.rst7
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: run2.nc
| MDINFO: mdinfo
|LOGFILE: logfile
Here is the input file:
short md with igb1
&cntrl
imin = 0, nstlim = 100000, dt = 0.001, nrespa = 1,
ntx=5, irest = 1, ig = -1,
ntwx = 1000, ioutfm = 1, ntpr = 1000, ntwr = 10000,
ntt = 3, gamma_ln = 5, temp0 = 300.0, tempi = 300.0,
ntc = 2, ntf = 2, ntb = 0, cut = 999.0,
igb = 1, saltcon = 0.0, gbsa = 0,
&end
Note: ig = -1. Setting random seed based on wallclock time in microseconds
and disabling the synchronization of random numbers between 1 tasks
to improve performance.
| Conditional Compilation Defines Used:
| DIRFRC_COMTRANS
| DIRFRC_EFS
| DIRFRC_NOVEC
| MPI
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| New format PARM file being parsed.
| Version = 1.000 Date = 07/12/11 Time = 08:34:45
| Note: 1-4 EEL scale factors were NOT found in the topology file.
| Using default value of 1.2.
| Note: 1-4 VDW scale factors were NOT found in the topology file.
| Using default value of 2.0.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
NATOM = 220 NTYPES = 12 NBONH = 104 MBONA = 123
NTHETH = 233 MTHETA = 169 NPHIH = 481 MPHIA = 372
NHPARM = 0 NPARM = 0 NNB = 1211 NRES = 13
NBONA = 123 NTHETA = 169 NPHIA = 372 NUMBND = 31
NUMANG = 68 NPTRA = 35 NATYP = 21 NPHB = 0
IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0
NCOPY = 0
Implicit solvent radii are modified Bondi radii (mbondi)
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 5, irest = 1, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 10000
iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 0
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 0, igb = 1, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 999.00000, 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 extdiel = 78.50000
alpb = 0
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 100000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00100, vlimit = 20.00000
Langevin dynamics temperature regulation:
ig = 533925
temp0 = 300.00000, tempi = 300.00000, gamma_ln= 5.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 1000
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 11.000 ps
Number of triangulated 3-point waters found: 0
| Dynamic Memory, Types Used:
| Reals 9899
| Integers 119322
| Running AMBER/MPI version on 4 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| RE_POSITION Moving by 0.545960 -0.027039 0.578138
NSTEP = 1000 TIME(PS) = 12.000 TEMP(K) = 275.64 PRESS = 0.0
Etot = -115.8913 EKtot = 152.2741 EPtot = -268.1654
BOND = 38.1638 ANGLE = 95.5998 DIHED = 125.9497
1-4 NB = 40.8750 1-4 EEL = 656.3905 VDWAALS = -78.0638
EELEC = -878.0981 EGB = -268.9823 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.320162 -0.055048 -1.205269
NSTEP = 2000 TIME(PS) = 13.000 TEMP(K) = 288.75 PRESS = 0.0
Etot = -112.2597 EKtot = 159.5166 EPtot = -271.7763
BOND = 44.9075 ANGLE = 98.1778 DIHED = 112.2959
1-4 NB = 41.4875 1-4 EEL = 644.4110 VDWAALS = -78.3713
EELEC = -864.9037 EGB = -269.7811 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.608014 -0.442146 -0.221524
NSTEP = 3000 TIME(PS) = 14.000 TEMP(K) = 274.33 PRESS = 0.0
Etot = -119.8365 EKtot = 151.5481 EPtot = -271.3847
BOND = 38.3079 ANGLE = 95.3644 DIHED = 117.9482
1-4 NB = 41.0426 1-4 EEL = 664.8826 VDWAALS = -81.8372
EELEC = -865.3530 EGB = -281.7401 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.460498 0.181229 -0.571006
NSTEP = 4000 TIME(PS) = 15.000 TEMP(K) = 287.18 PRESS = 0.0
Etot = -100.6242 EKtot = 158.6483 EPtot = -259.2725
BOND = 45.1637 ANGLE = 93.4170 DIHED = 118.6862
1-4 NB = 46.2722 1-4 EEL = 654.5648 VDWAALS = -82.1371
EELEC = -855.3579 EGB = -279.8814 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.100740 0.137336 0.736661
NSTEP = 5000 TIME(PS) = 16.000 TEMP(K) = 287.20 PRESS = 0.0
Etot = -126.1586 EKtot = 158.6598 EPtot = -284.8184
BOND = 44.9850 ANGLE = 86.2323 DIHED = 116.1201
1-4 NB = 41.0810 1-4 EEL = 645.7279 VDWAALS = -80.3067
EELEC = -857.5986 EGB = -281.0592 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.268521 -0.304929 0.226466
NSTEP = 6000 TIME(PS) = 17.000 TEMP(K) = 289.93 PRESS = 0.0
Etot = -111.3244 EKtot = 160.1694 EPtot = -271.4938
BOND = 46.7768 ANGLE = 87.7092 DIHED = 121.8789
1-4 NB = 41.4571 1-4 EEL = 656.9017 VDWAALS = -75.9060
EELEC = -880.4044 EGB = -269.9072 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.687450 -0.109666 -0.343111
NSTEP = 7000 TIME(PS) = 18.000 TEMP(K) = 317.38 PRESS = 0.0
Etot = -89.7801 EKtot = 175.3323 EPtot = -265.1124
BOND = 44.5049 ANGLE = 91.5809 DIHED = 120.5976
1-4 NB = 38.8074 1-4 EEL = 657.9216 VDWAALS = -74.2889
EELEC = -852.0943 EGB = -292.1417 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.094920 0.256182 -0.260856
NSTEP = 8000 TIME(PS) = 19.000 TEMP(K) = 301.54 PRESS = 0.0
Etot = -91.3343 EKtot = 166.5826 EPtot = -257.9169
BOND = 39.5293 ANGLE = 106.2868 DIHED = 123.7510
1-4 NB = 46.1660 1-4 EEL = 640.7342 VDWAALS = -80.6670
EELEC = -866.7160 EGB = -267.0013 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.873154 -0.275193 0.322490
NSTEP = 9000 TIME(PS) = 20.000 TEMP(K) = 330.39 PRESS = 0.0
Etot = -80.5758 EKtot = 182.5181 EPtot = -263.0939
BOND = 45.6919 ANGLE = 91.8700 DIHED = 127.0291
1-4 NB = 40.8845 1-4 EEL = 644.4467 VDWAALS = -75.7705
EELEC = -862.6223 EGB = -274.6234 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.131994 -0.097661 0.571516
NSTEP = 10000 TIME(PS) = 21.000 TEMP(K) = 302.29 PRESS = 0.0
Etot = -100.6640 EKtot = 166.9976 EPtot = -267.6617
BOND = 44.9542 ANGLE = 91.1619 DIHED = 122.7701
1-4 NB = 40.5360 1-4 EEL = 649.9783 VDWAALS = -74.1749
EELEC = -868.7465 EGB = -274.1408 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.498649 0.328657 0.235281
NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 285.44 PRESS = 0.0
Etot = -88.3037 EKtot = 157.6901 EPtot = -245.9937
BOND = 39.6333 ANGLE = 101.8058 DIHED = 126.3836
1-4 NB = 43.2532 1-4 EEL = 651.7635 VDWAALS = -77.9105
EELEC = -830.9537 EGB = -299.9690 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.381670 -0.437090 -0.607746
NSTEP = 12000 TIME(PS) = 23.000 TEMP(K) = 282.12 PRESS = 0.0
Etot = -111.8759 EKtot = 155.8569 EPtot = -267.7328
BOND = 35.0788 ANGLE = 88.3406 DIHED = 133.2627
1-4 NB = 39.4656 1-4 EEL = 653.5093 VDWAALS = -80.5640
EELEC = -852.3183 EGB = -284.5075 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.287659 0.024301 0.240852
NSTEP = 13000 TIME(PS) = 24.000 TEMP(K) = 285.81 PRESS = 0.0
Etot = -114.4053 EKtot = 157.8945 EPtot = -272.2998
BOND = 39.2791 ANGLE = 81.3327 DIHED = 121.7973
1-4 NB = 43.9249 1-4 EEL = 652.8643 VDWAALS = -72.6115
EELEC = -853.5709 EGB = -285.3156 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.361294 -0.007970 -0.186837
NSTEP = 14000 TIME(PS) = 25.000 TEMP(K) = 310.96 PRESS = 0.0
Etot = -95.7795 EKtot = 171.7891 EPtot = -267.5686
BOND = 44.5523 ANGLE = 89.9096 DIHED = 125.0177
1-4 NB = 39.4345 1-4 EEL = 648.0170 VDWAALS = -78.9285
EELEC = -843.0551 EGB = -292.5161 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.554482 -0.722370 0.108968
NSTEP = 15000 TIME(PS) = 26.000 TEMP(K) = 271.81 PRESS = 0.0
Etot = -90.8937 EKtot = 150.1597 EPtot = -241.0534
BOND = 51.6559 ANGLE = 101.5448 DIHED = 122.1274
1-4 NB = 43.8653 1-4 EEL = 657.3733 VDWAALS = -80.2205
EELEC = -840.8252 EGB = -296.5744 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.062383 -0.343198 0.775828
NSTEP = 16000 TIME(PS) = 27.000 TEMP(K) = 329.30 PRESS = 0.0
Etot = -70.9778 EKtot = 181.9176 EPtot = -252.8954
BOND = 47.1398 ANGLE = 96.1023 DIHED = 126.2013
1-4 NB = 40.2448 1-4 EEL = 642.5326 VDWAALS = -74.1706
EELEC = -851.5282 EGB = -279.4175 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.342265 -0.116702 0.236360
NSTEP = 17000 TIME(PS) = 28.000 TEMP(K) = 281.65 PRESS = 0.0
Etot = -91.2010 EKtot = 155.5963 EPtot = -246.7973
BOND = 46.6469 ANGLE = 91.1836 DIHED = 136.8883
1-4 NB = 45.0586 1-4 EEL = 651.5283 VDWAALS = -79.7906
EELEC = -848.5393 EGB = -289.7731 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.200474 -0.156589 0.202271
NSTEP = 18000 TIME(PS) = 29.000 TEMP(K) = 270.89 PRESS = 0.0
Etot = -94.2153 EKtot = 149.6487 EPtot = -243.8641
BOND = 58.3137 ANGLE = 94.5661 DIHED = 119.7866
1-4 NB = 44.2152 1-4 EEL = 662.8097 VDWAALS = -72.8360
EELEC = -860.7042 EGB = -290.0151 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.217925 1.052859 -1.164798
NSTEP = 19000 TIME(PS) = 30.000 TEMP(K) = 316.63 PRESS = 0.0
Etot = -81.5815 EKtot = 174.9162 EPtot = -256.4977
BOND = 49.1570 ANGLE = 87.3692 DIHED = 129.4732
1-4 NB = 39.5810 1-4 EEL = 658.8920 VDWAALS = -76.3588
EELEC = -864.7340 EGB = -279.8773 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.010564 -0.850154 0.193466
NSTEP = 20000 TIME(PS) = 31.000 TEMP(K) = 274.27 PRESS = 0.0
Etot = -100.1451 EKtot = 151.5155 EPtot = -251.6606
BOND = 38.4605 ANGLE = 101.2048 DIHED = 125.1055
1-4 NB = 51.4739 1-4 EEL = 656.2268 VDWAALS = -76.9275
EELEC = -868.7043 EGB = -278.5003 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.491965 0.907341 0.667455
NSTEP = 21000 TIME(PS) = 32.000 TEMP(K) = 283.37 PRESS = 0.0
Etot = -98.4384 EKtot = 156.5459 EPtot = -254.9843
BOND = 46.1310 ANGLE = 107.1539 DIHED = 120.8311
1-4 NB = 43.3491 1-4 EEL = 649.6163 VDWAALS = -78.5398
EELEC = -858.0278 EGB = -285.4980 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.143025 0.109964 0.691068
NSTEP = 22000 TIME(PS) = 33.000 TEMP(K) = 300.57 PRESS = 0.0
Etot = -80.7006 EKtot = 166.0455 EPtot = -246.7462
BOND = 39.9872 ANGLE = 118.6333 DIHED = 122.5691
1-4 NB = 42.8326 1-4 EEL = 669.0676 VDWAALS = -75.5038
EELEC = -885.1434 EGB = -279.1886 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.766167 0.177089 -0.844962
NSTEP = 23000 TIME(PS) = 34.000 TEMP(K) = 266.08 PRESS = 0.0
Etot = -113.6239 EKtot = 146.9941 EPtot = -260.6180
BOND = 38.8562 ANGLE = 93.3419 DIHED = 127.1617
1-4 NB = 43.6937 1-4 EEL = 663.1576 VDWAALS = -80.0388
EELEC = -865.9386 EGB = -280.8516 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.321531 -0.112926 0.177540
NSTEP = 24000 TIME(PS) = 35.000 TEMP(K) = 307.74 PRESS = 0.0
Etot = -102.4587 EKtot = 170.0094 EPtot = -272.4680
BOND = 45.4217 ANGLE = 84.2410 DIHED = 124.3007
1-4 NB = 40.6837 1-4 EEL = 663.4881 VDWAALS = -81.9356
EELEC = -846.8073 EGB = -301.8604 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.939867 0.065232 0.305577
NSTEP = 25000 TIME(PS) = 36.000 TEMP(K) = 304.38 PRESS = 0.0
Etot = -106.1278 EKtot = 168.1511 EPtot = -274.2789
BOND = 36.9604 ANGLE = 88.4759 DIHED = 128.2693
1-4 NB = 44.2298 1-4 EEL = 677.5804 VDWAALS = -83.2762
EELEC = -892.6505 EGB = -273.8680 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.248172 -0.249428 0.095068
NSTEP = 26000 TIME(PS) = 37.000 TEMP(K) = 313.46 PRESS = 0.0
Etot = -95.9188 EKtot = 173.1702 EPtot = -269.0890
BOND = 36.2101 ANGLE = 97.3380 DIHED = 124.2339
1-4 NB = 43.0246 1-4 EEL = 665.6129 VDWAALS = -79.7103
EELEC = -874.5243 EGB = -281.2739 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.569299 -0.351088 -1.000582
NSTEP = 27000 TIME(PS) = 38.000 TEMP(K) = 315.43 PRESS = 0.0
Etot = -77.8232 EKtot = 174.2544 EPtot = -252.0776
BOND = 43.1352 ANGLE = 108.6960 DIHED = 127.8997
1-4 NB = 43.4397 1-4 EEL = 671.6351 VDWAALS = -78.8526
EELEC = -900.3587 EGB = -267.6719 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.228839 0.374270 0.061736
NSTEP = 28000 TIME(PS) = 39.000 TEMP(K) = 304.97 PRESS = 0.0
Etot = -106.7096 EKtot = 168.4769 EPtot = -275.1865
BOND = 38.5575 ANGLE = 96.0976 DIHED = 120.2609
1-4 NB = 40.4223 1-4 EEL = 662.9806 VDWAALS = -79.7315
EELEC = -875.2458 EGB = -278.5281 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.093975 -0.179080 -0.451526
NSTEP = 29000 TIME(PS) = 40.000 TEMP(K) = 308.39 PRESS = 0.0
Etot = -72.0834 EKtot = 170.3683 EPtot = -242.4517
BOND = 50.4384 ANGLE = 98.8627 DIHED = 136.8284
1-4 NB = 39.4622 1-4 EEL = 666.7266 VDWAALS = -79.4129
EELEC = -894.3352 EGB = -261.0219 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.006163 0.106589 0.149319
NSTEP = 30000 TIME(PS) = 41.000 TEMP(K) = 301.32 PRESS = 0.0
Etot = -110.1683 EKtot = 166.4592 EPtot = -276.6275
BOND = 39.9374 ANGLE = 91.5192 DIHED = 126.4415
1-4 NB = 42.7616 1-4 EEL = 671.6713 VDWAALS = -84.7136
EELEC = -902.5537 EGB = -261.6913 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.277575 -0.795219 0.770110
NSTEP = 31000 TIME(PS) = 42.000 TEMP(K) = 333.97 PRESS = 0.0
Etot = -78.6813 EKtot = 184.5003 EPtot = -263.1815
BOND = 37.3482 ANGLE = 95.1056 DIHED = 124.2011
1-4 NB = 43.2443 1-4 EEL = 669.5802 VDWAALS = -74.5596
EELEC = -878.2911 EGB = -279.8102 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.989051 1.063557 0.219606
NSTEP = 32000 TIME(PS) = 43.000 TEMP(K) = 288.88 PRESS = 0.0
Etot = -110.3973 EKtot = 159.5908 EPtot = -269.9881
BOND = 37.0644 ANGLE = 93.8465 DIHED = 128.6297
1-4 NB = 43.3729 1-4 EEL = 667.0655 VDWAALS = -80.3886
EELEC = -896.7851 EGB = -262.7934 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.139593 -0.835966 0.156711
NSTEP = 33000 TIME(PS) = 44.000 TEMP(K) = 302.56 PRESS = 0.0
Etot = -105.5877 EKtot = 167.1478 EPtot = -272.7355
BOND = 36.4739 ANGLE = 88.8513 DIHED = 124.1813
1-4 NB = 40.1016 1-4 EEL = 678.0705 VDWAALS = -81.2709
EELEC = -877.8134 EGB = -281.3299 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.590484 0.488183 0.169377
NSTEP = 34000 TIME(PS) = 45.000 TEMP(K) = 283.86 PRESS = 0.0
Etot = -89.7593 EKtot = 156.8172 EPtot = -246.5764
BOND = 48.2489 ANGLE = 112.4611 DIHED = 126.4472
1-4 NB = 40.3785 1-4 EEL = 657.7022 VDWAALS = -77.8080
EELEC = -879.5342 EGB = -274.4721 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.388338 -0.808964 -0.473950
NSTEP = 35000 TIME(PS) = 46.000 TEMP(K) = 308.70 PRESS = 0.0
Etot = -113.0953 EKtot = 170.5400 EPtot = -283.6353
BOND = 42.2817 ANGLE = 84.0025 DIHED = 122.5258
1-4 NB = 43.4215 1-4 EEL = 661.3437 VDWAALS = -77.5459
EELEC = -897.3169 EGB = -262.3477 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.417005 0.727902 0.033260
NSTEP = 36000 TIME(PS) = 47.000 TEMP(K) = 257.95 PRESS = 0.0
Etot = -122.6105 EKtot = 142.5045 EPtot = -265.1150
BOND = 40.6229 ANGLE = 100.3242 DIHED = 123.2603
1-4 NB = 41.3051 1-4 EEL = 657.5888 VDWAALS = -85.0408
EELEC = -868.8892 EGB = -274.2864 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.675547 0.981326 -0.044462
NSTEP = 37000 TIME(PS) = 48.000 TEMP(K) = 318.39 PRESS = 0.0
Etot = -97.4605 EKtot = 175.8905 EPtot = -273.3509
BOND = 40.0540 ANGLE = 93.5139 DIHED = 124.3017
1-4 NB = 42.6836 1-4 EEL = 655.7366 VDWAALS = -80.3093
EELEC = -845.8743 EGB = -303.4570 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.540738 0.451995 0.538785
NSTEP = 38000 TIME(PS) = 49.000 TEMP(K) = 270.74 PRESS = 0.0
Etot = -104.7273 EKtot = 149.5698 EPtot = -254.2971
BOND = 35.8169 ANGLE = 109.4232 DIHED = 118.5821
1-4 NB = 45.8531 1-4 EEL = 671.7004 VDWAALS = -76.9542
EELEC = -818.4453 EGB = -340.2734 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.428006 -0.473666 -0.528702
NSTEP = 39000 TIME(PS) = 50.000 TEMP(K) = 316.87 PRESS = 0.0
Etot = -62.5950 EKtot = 175.0508 EPtot = -237.6458
BOND = 45.2333 ANGLE = 108.5065 DIHED = 124.5565
1-4 NB = 40.2951 1-4 EEL = 648.2900 VDWAALS = -74.5511
EELEC = -784.9844 EGB = -344.9917 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.379824 -0.261859 0.318394
NSTEP = 40000 TIME(PS) = 51.000 TEMP(K) = 300.74 PRESS = 0.0
Etot = -92.1319 EKtot = 166.1386 EPtot = -258.2705
BOND = 47.9193 ANGLE = 88.7611 DIHED = 122.8409
1-4 NB = 42.2657 1-4 EEL = 671.5777 VDWAALS = -68.7998
EELEC = -832.5216 EGB = -330.3137 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -1.658628 0.110049 0.532235
NSTEP = 41000 TIME(PS) = 52.000 TEMP(K) = 294.52 PRESS = 0.0
Etot = -107.6539 EKtot = 162.7027 EPtot = -270.3566
BOND = 42.6574 ANGLE = 88.5072 DIHED = 115.5934
1-4 NB = 43.0888 1-4 EEL = 673.7025 VDWAALS = -75.6342
EELEC = -827.5332 EGB = -330.7385 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.465137 -0.304229 0.330637
NSTEP = 42000 TIME(PS) = 53.000 TEMP(K) = 302.20 PRESS = 0.0
Etot = -96.9563 EKtot = 166.9463 EPtot = -263.9026
BOND = 38.6525 ANGLE = 93.1969 DIHED = 121.1617
1-4 NB = 41.9715 1-4 EEL = 670.7740 VDWAALS = -75.4359
EELEC = -814.4381 EGB = -339.7852 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.033452 -0.028971 -0.006771
NSTEP = 43000 TIME(PS) = 54.000 TEMP(K) = 294.75 PRESS = 0.0
Etot = -107.8717 EKtot = 162.8289 EPtot = -270.7006
BOND = 40.6569 ANGLE = 94.1391 DIHED = 121.0191
1-4 NB = 40.9221 1-4 EEL = 660.3168 VDWAALS = -77.3391
EELEC = -830.6223 EGB = -319.7933 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.434451 0.586757 -0.700762
NSTEP = 44000 TIME(PS) = 55.000 TEMP(K) = 301.78 PRESS = 0.0
Etot = -94.8809 EKtot = 166.7141 EPtot = -261.5951
BOND = 42.5848 ANGLE = 104.4644 DIHED = 114.9856
1-4 NB = 40.3898 1-4 EEL = 670.8077 VDWAALS = -68.5103
EELEC = -830.0124 EGB = -336.3047 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.348531 -0.217567 -0.042202
NSTEP = 45000 TIME(PS) = 56.000 TEMP(K) = 294.24 PRESS = 0.0
Etot = -117.0051 EKtot = 162.5520 EPtot = -279.5571
BOND = 41.6421 ANGLE = 84.2992 DIHED = 118.4483
1-4 NB = 38.7495 1-4 EEL = 667.4290 VDWAALS = -73.3238
EELEC = -828.9418 EGB = -327.8595 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.396776 -0.069035 0.018892
NSTEP = 46000 TIME(PS) = 57.000 TEMP(K) = 309.53 PRESS = 0.0
Etot = -95.2236 EKtot = 170.9972 EPtot = -266.2208
BOND = 41.9670 ANGLE = 97.8821 DIHED = 124.7060
1-4 NB = 36.4010 1-4 EEL = 655.9092 VDWAALS = -74.7657
EELEC = -816.6668 EGB = -331.6536 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.500149 -0.324399 -0.583833
NSTEP = 47000 TIME(PS) = 58.000 TEMP(K) = 283.57 PRESS = 0.0
Etot = -102.2649 EKtot = 156.6563 EPtot = -258.9212
BOND = 34.5845 ANGLE = 96.8372 DIHED = 129.5751
1-4 NB = 42.3361 1-4 EEL = 664.3161 VDWAALS = -79.4335
EELEC = -846.2233 EGB = -300.9134 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.062122 -0.395155 -0.931822
NSTEP = 48000 TIME(PS) = 59.000 TEMP(K) = 321.33 PRESS = 0.0
Etot = -78.8515 EKtot = 177.5150 EPtot = -256.3665
BOND = 48.9346 ANGLE = 107.3094 DIHED = 123.6751
1-4 NB = 37.2473 1-4 EEL = 658.0077 VDWAALS = -80.3688
EELEC = -867.6781 EGB = -283.4937 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.561507 -0.031247 0.413626
NSTEP = 49000 TIME(PS) = 60.000 TEMP(K) = 314.38 PRESS = 0.0
Etot = -92.6572 EKtot = 173.6766 EPtot = -266.3337
BOND = 45.6412 ANGLE = 84.6075 DIHED = 126.6985
1-4 NB = 40.7582 1-4 EEL = 668.2741 VDWAALS = -76.4335
EELEC = -863.0984 EGB = -292.7813 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.521785 0.117609 0.065534
NSTEP = 50000 TIME(PS) = 61.000 TEMP(K) = 273.45 PRESS = 0.0
Etot = -102.8722 EKtot = 151.0656 EPtot = -253.9378
BOND = 34.1375 ANGLE = 97.8170 DIHED = 136.7770
1-4 NB = 45.0335 1-4 EEL = 666.7120 VDWAALS = -80.3853
EELEC = -884.2548 EGB = -269.7747 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.188974 -0.136950 -0.323501
NSTEP = 51000 TIME(PS) = 62.000 TEMP(K) = 300.63 PRESS = 0.0
Etot = -104.1805 EKtot = 166.0808 EPtot = -270.2613
BOND = 37.8848 ANGLE = 98.5368 DIHED = 127.9761
1-4 NB = 37.6899 1-4 EEL = 668.6155 VDWAALS = -80.6652
EELEC = -876.2844 EGB = -284.0149 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.179225 0.336085 -0.273321
NSTEP = 52000 TIME(PS) = 63.000 TEMP(K) = 306.43 PRESS = 0.0
Etot = -90.9888 EKtot = 169.2822 EPtot = -260.2710
BOND = 41.9016 ANGLE = 96.7534 DIHED = 130.9616
1-4 NB = 39.8287 1-4 EEL = 662.8996 VDWAALS = -73.6910
EELEC = -882.1360 EGB = -276.7890 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.557024 -0.369439 0.661208
NSTEP = 53000 TIME(PS) = 64.000 TEMP(K) = 288.08 PRESS = 0.0
Etot = -113.8772 EKtot = 159.1442 EPtot = -273.0214
BOND = 41.5415 ANGLE = 93.1203 DIHED = 123.0444
1-4 NB = 41.0244 1-4 EEL = 663.6351 VDWAALS = -75.7724
EELEC = -881.7654 EGB = -277.8494 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.256513 -0.025811 -0.594155
NSTEP = 54000 TIME(PS) = 65.000 TEMP(K) = 302.35 PRESS = 0.0
Etot = -115.7005 EKtot = 167.0276 EPtot = -282.7281
BOND = 37.2434 ANGLE = 92.5193 DIHED = 118.3005
1-4 NB = 42.6640 1-4 EEL = 670.8050 VDWAALS = -80.4765
EELEC = -894.3170 EGB = -269.4666 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.199277 -0.552963 0.064542
NSTEP = 55000 TIME(PS) = 66.000 TEMP(K) = 293.69 PRESS = 0.0
Etot = -102.0097 EKtot = 162.2477 EPtot = -264.2574
BOND = 43.7810 ANGLE = 90.6091 DIHED = 128.5222
1-4 NB = 41.5262 1-4 EEL = 660.2508 VDWAALS = -76.2627
EELEC = -866.5479 EGB = -286.1361 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.064216 -0.058608 0.498133
NSTEP = 56000 TIME(PS) = 67.000 TEMP(K) = 351.16 PRESS = 0.0
Etot = -64.7799 EKtot = 193.9927 EPtot = -258.7726
BOND = 51.8423 ANGLE = 89.9773 DIHED = 121.3650
1-4 NB = 39.5550 1-4 EEL = 667.6626 VDWAALS = -75.0084
EELEC = -866.1556 EGB = -288.0108 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.048751 -0.277782 -0.116260
NSTEP = 57000 TIME(PS) = 68.000 TEMP(K) = 290.08 PRESS = 0.0
Etot = -110.1354 EKtot = 160.2501 EPtot = -270.3856
BOND = 43.3307 ANGLE = 89.1369 DIHED = 127.0417
1-4 NB = 45.3155 1-4 EEL = 652.3652 VDWAALS = -79.1140
EELEC = -879.2730 EGB = -269.1886 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.753772 0.461029 -0.534447
NSTEP = 58000 TIME(PS) = 69.000 TEMP(K) = 286.99 PRESS = 0.0
Etot = -106.8481 EKtot = 158.5471 EPtot = -265.3952
BOND = 36.8591 ANGLE = 92.9483 DIHED = 129.4216
1-4 NB = 47.2723 1-4 EEL = 671.4278 VDWAALS = -77.1642
EELEC = -905.2336 EGB = -260.9264 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.348018 0.700290 0.155099
NSTEP = 59000 TIME(PS) = 70.000 TEMP(K) = 309.30 PRESS = 0.0
Etot = -103.1604 EKtot = 170.8701 EPtot = -274.0305
BOND = 33.5788 ANGLE = 91.0825 DIHED = 125.5625
1-4 NB = 43.6855 1-4 EEL = 669.9099 VDWAALS = -75.3287
EELEC = -897.1643 EGB = -265.3568 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.268624 -0.455314 0.470320
NSTEP = 60000 TIME(PS) = 71.000 TEMP(K) = 325.23 PRESS = 0.0
Etot = -83.8026 EKtot = 179.6698 EPtot = -263.4725
BOND = 49.7739 ANGLE = 106.2492 DIHED = 119.7428
1-4 NB = 40.6274 1-4 EEL = 656.4695 VDWAALS = -75.6158
EELEC = -892.1664 EGB = -268.5531 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.144680 0.398791 -0.386626
NSTEP = 61000 TIME(PS) = 72.000 TEMP(K) = 271.24 PRESS = 0.0
Etot = -120.8968 EKtot = 149.8429 EPtot = -270.7396
BOND = 40.3340 ANGLE = 89.9535 DIHED = 130.3547
1-4 NB = 42.4380 1-4 EEL = 656.6706 VDWAALS = -75.9749
EELEC = -872.1342 EGB = -282.3812 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.027688 -0.590661 0.497350
NSTEP = 62000 TIME(PS) = 73.000 TEMP(K) = 300.60 PRESS = 0.0
Etot = -100.3934 EKtot = 166.0616 EPtot = -266.4550
BOND = 43.9596 ANGLE = 96.0535 DIHED = 121.7664
1-4 NB = 43.7770 1-4 EEL = 664.2336 VDWAALS = -78.9865
EELEC = -879.8671 EGB = -277.3916 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.614457 0.575031 -0.393518
NSTEP = 63000 TIME(PS) = 74.000 TEMP(K) = 283.39 PRESS = 0.0
Etot = -117.0062 EKtot = 156.5576 EPtot = -273.5637
BOND = 41.3906 ANGLE = 89.4031 DIHED = 122.9604
1-4 NB = 44.7198 1-4 EEL = 661.2204 VDWAALS = -77.4858
EELEC = -883.1535 EGB = -272.6187 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.253957 -0.769699 0.250898
NSTEP = 64000 TIME(PS) = 75.000 TEMP(K) = 331.19 PRESS = 0.0
Etot = -86.5683 EKtot = 182.9616 EPtot = -269.5299
BOND = 44.2382 ANGLE = 96.4277 DIHED = 127.0926
1-4 NB = 38.6041 1-4 EEL = 654.3024 VDWAALS = -83.0366
EELEC = -861.1277 EGB = -286.0305 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.045190 -0.294261 -0.456341
NSTEP = 65000 TIME(PS) = 76.000 TEMP(K) = 319.66 PRESS = 0.0
Etot = -94.6103 EKtot = 176.5918 EPtot = -271.2021
BOND = 59.5516 ANGLE = 82.8333 DIHED = 123.0593
1-4 NB = 37.8598 1-4 EEL = 654.2664 VDWAALS = -74.9627
EELEC = -879.2608 EGB = -274.5490 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.029713 -0.833371 1.132446
NSTEP = 66000 TIME(PS) = 77.000 TEMP(K) = 272.78 PRESS = 0.0
Etot = -132.4277 EKtot = 150.6926 EPtot = -283.1203
BOND = 34.5164 ANGLE = 93.6520 DIHED = 124.6399
1-4 NB = 40.1614 1-4 EEL = 660.7225 VDWAALS = -77.2693
EELEC = -905.3378 EGB = -254.2055 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.020325 0.253732 -0.410842
NSTEP = 67000 TIME(PS) = 78.000 TEMP(K) = 292.32 PRESS = 0.0
Etot = -111.8938 EKtot = 161.4875 EPtot = -273.3812
BOND = 44.7202 ANGLE = 83.1922 DIHED = 122.2033
1-4 NB = 42.7514 1-4 EEL = 661.0546 VDWAALS = -74.0283
EELEC = -888.7874 EGB = -264.4873 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.157629 0.610857 -0.637712
NSTEP = 68000 TIME(PS) = 79.000 TEMP(K) = 292.39 PRESS = 0.0
Etot = -86.5344 EKtot = 161.5288 EPtot = -248.0632
BOND = 37.6504 ANGLE = 107.5804 DIHED = 130.3257
1-4 NB = 44.9339 1-4 EEL = 667.9086 VDWAALS = -79.8054
EELEC = -881.6967 EGB = -274.9601 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.445458 -0.617628 0.767830
NSTEP = 69000 TIME(PS) = 80.000 TEMP(K) = 286.73 PRESS = 0.0
Etot = -107.1751 EKtot = 158.4002 EPtot = -265.5753
BOND = 43.3850 ANGLE = 90.2247 DIHED = 126.8439
1-4 NB = 39.6191 1-4 EEL = 661.9211 VDWAALS = -84.4643
EELEC = -871.0402 EGB = -272.0645 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.035157 -0.060130 0.279726
NSTEP = 70000 TIME(PS) = 81.000 TEMP(K) = 302.75 PRESS = 0.0
Etot = -97.3936 EKtot = 167.2506 EPtot = -264.6442
BOND = 41.9780 ANGLE = 100.6197 DIHED = 122.3101
1-4 NB = 40.6778 1-4 EEL = 652.1313 VDWAALS = -72.5212
EELEC = -873.7333 EGB = -276.1066 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.141198 0.057634 -0.432848
NSTEP = 71000 TIME(PS) = 82.000 TEMP(K) = 291.32 PRESS = 0.0
Etot = -97.7386 EKtot = 160.9383 EPtot = -258.6769
BOND = 43.1157 ANGLE = 95.7389 DIHED = 121.5376
1-4 NB = 38.4490 1-4 EEL = 671.8746 VDWAALS = -70.1373
EELEC = -882.7748 EGB = -276.4807 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.515178 0.167477 0.827082
NSTEP = 72000 TIME(PS) = 83.000 TEMP(K) = 309.46 PRESS = 0.0
Etot = -125.3766 EKtot = 170.9571 EPtot = -296.3337
BOND = 34.7027 ANGLE = 75.3902 DIHED = 127.7820
1-4 NB = 41.8941 1-4 EEL = 656.6084 VDWAALS = -78.5958
EELEC = -882.9482 EGB = -271.1671 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.172937 0.808749 -0.009534
NSTEP = 73000 TIME(PS) = 84.000 TEMP(K) = 323.16 PRESS = 0.0
Etot = -79.3463 EKtot = 178.5270 EPtot = -257.8732
BOND = 37.8746 ANGLE = 106.4642 DIHED = 122.6795
1-4 NB = 45.1389 1-4 EEL = 669.6491 VDWAALS = -77.7174
EELEC = -900.2319 EGB = -261.7303 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.063611 -0.495127 0.359717
NSTEP = 74000 TIME(PS) = 85.000 TEMP(K) = 289.83 PRESS = 0.0
Etot = -116.1346 EKtot = 160.1156 EPtot = -276.2502
BOND = 43.3430 ANGLE = 87.2567 DIHED = 123.4358
1-4 NB = 43.1001 1-4 EEL = 668.4833 VDWAALS = -78.8905
EELEC = -893.4880 EGB = -269.4905 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.491188 0.613383 -1.225191
NSTEP = 75000 TIME(PS) = 86.000 TEMP(K) = 292.46 PRESS = 0.0
Etot = -104.8382 EKtot = 161.5663 EPtot = -266.4045
BOND = 40.3420 ANGLE = 102.7044 DIHED = 125.0320
1-4 NB = 42.7974 1-4 EEL = 639.7955 VDWAALS = -78.4117
EELEC = -878.9403 EGB = -259.7239 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.023848 1.118783 0.273324
NSTEP = 76000 TIME(PS) = 87.000 TEMP(K) = 286.69 PRESS = 0.0
Etot = -104.8552 EKtot = 158.3796 EPtot = -263.2348
BOND = 48.9472 ANGLE = 92.4451 DIHED = 123.8160
1-4 NB = 40.2436 1-4 EEL = 671.7885 VDWAALS = -74.5685
EELEC = -892.4584 EGB = -273.4483 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.378534 -0.297566 -1.275995
NSTEP = 77000 TIME(PS) = 88.000 TEMP(K) = 316.06 PRESS = 0.0
Etot = -98.3309 EKtot = 174.6032 EPtot = -272.9341
BOND = 43.5545 ANGLE = 88.2876 DIHED = 121.5351
1-4 NB = 41.4543 1-4 EEL = 665.4773 VDWAALS = -76.3088
EELEC = -895.4417 EGB = -261.4924 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.603846 0.087159 -0.397008
NSTEP = 78000 TIME(PS) = 89.000 TEMP(K) = 273.29 PRESS = 0.0
Etot = -129.1107 EKtot = 150.9770 EPtot = -280.0877
BOND = 39.0359 ANGLE = 83.2904 DIHED = 122.2085
1-4 NB = 43.8858 1-4 EEL = 675.2996 VDWAALS = -74.6347
EELEC = -899.3416 EGB = -269.8316 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.090592 -0.295908 -0.133566
NSTEP = 79000 TIME(PS) = 90.000 TEMP(K) = 279.94 PRESS = 0.0
Etot = -116.2545 EKtot = 154.6484 EPtot = -270.9029
BOND = 48.4932 ANGLE = 89.7394 DIHED = 126.0138
1-4 NB = 41.9117 1-4 EEL = 653.7850 VDWAALS = -76.3410
EELEC = -900.6777 EGB = -253.8275 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.491009 0.307282 -0.004564
NSTEP = 80000 TIME(PS) = 91.000 TEMP(K) = 319.53 PRESS = 0.0
Etot = -100.5721 EKtot = 176.5203 EPtot = -277.0924
BOND = 43.6532 ANGLE = 92.8517 DIHED = 121.5239
1-4 NB = 40.1095 1-4 EEL = 660.9723 VDWAALS = -80.3245
EELEC = -894.2935 EGB = -261.5850 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.007186 0.263436 0.342007
NSTEP = 81000 TIME(PS) = 92.000 TEMP(K) = 295.38 PRESS = 0.0
Etot = -108.1563 EKtot = 163.1794 EPtot = -271.3357
BOND = 39.5296 ANGLE = 89.4950 DIHED = 122.1247
1-4 NB = 44.6788 1-4 EEL = 661.1593 VDWAALS = -75.6354
EELEC = -882.4158 EGB = -270.2721 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.112319 0.271256 -0.324028
NSTEP = 82000 TIME(PS) = 93.000 TEMP(K) = 288.70 PRESS = 0.0
Etot = -103.3645 EKtot = 159.4902 EPtot = -262.8547
BOND = 43.6523 ANGLE = 100.3690 DIHED = 121.3503
1-4 NB = 42.6280 1-4 EEL = 654.1347 VDWAALS = -78.1492
EELEC = -874.4258 EGB = -272.4140 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.611304 0.586652 -0.295165
NSTEP = 83000 TIME(PS) = 94.000 TEMP(K) = 276.30 PRESS = 0.0
Etot = -121.9050 EKtot = 152.6406 EPtot = -274.5456
BOND = 41.1634 ANGLE = 96.4380 DIHED = 121.3419
1-4 NB = 41.0462 1-4 EEL = 655.7489 VDWAALS = -77.3740
EELEC = -877.7515 EGB = -275.1586 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.008512 -0.542281 -0.036696
NSTEP = 84000 TIME(PS) = 95.000 TEMP(K) = 298.27 PRESS = 0.0
Etot = -99.4562 EKtot = 164.7784 EPtot = -264.2347
BOND = 45.0342 ANGLE = 92.9302 DIHED = 127.0586
1-4 NB = 47.9501 1-4 EEL = 666.1327 VDWAALS = -81.2552
EELEC = -889.0766 EGB = -273.0087 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.068386 0.412595 0.148097
NSTEP = 85000 TIME(PS) = 96.000 TEMP(K) = 289.95 PRESS = 0.0
Etot = -126.6002 EKtot = 160.1813 EPtot = -286.7816
BOND = 42.1623 ANGLE = 82.3395 DIHED = 124.7156
1-4 NB = 39.2668 1-4 EEL = 675.8251 VDWAALS = -84.5790
EELEC = -895.8409 EGB = -270.6709 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.239661 -0.233001 0.025821
NSTEP = 86000 TIME(PS) = 97.000 TEMP(K) = 273.09 PRESS = 0.0
Etot = -119.1039 EKtot = 150.8666 EPtot = -269.9704
BOND = 51.8413 ANGLE = 84.3848 DIHED = 119.4450
1-4 NB = 42.3727 1-4 EEL = 659.2002 VDWAALS = -79.4355
EELEC = -880.7521 EGB = -267.0267 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.095381 0.736469 -0.382351
NSTEP = 87000 TIME(PS) = 98.000 TEMP(K) = 305.10 PRESS = 0.0
Etot = -103.3382 EKtot = 168.5467 EPtot = -271.8849
BOND = 45.7107 ANGLE = 93.3477 DIHED = 122.6463
1-4 NB = 37.1300 1-4 EEL = 674.5464 VDWAALS = -76.9804
EELEC = -901.6640 EGB = -266.6217 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.203560 -0.023694 0.353679
NSTEP = 88000 TIME(PS) = 99.000 TEMP(K) = 300.58 PRESS = 0.0
Etot = -111.7212 EKtot = 166.0510 EPtot = -277.7721
BOND = 45.0960 ANGLE = 84.5985 DIHED = 129.8014
1-4 NB = 36.5657 1-4 EEL = 655.0722 VDWAALS = -78.1935
EELEC = -874.0226 EGB = -276.6897 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.194910 0.165519 -0.157729
NSTEP = 89000 TIME(PS) = 100.000 TEMP(K) = 311.61 PRESS = 0.0
Etot = -73.5919 EKtot = 172.1467 EPtot = -245.7386
BOND = 53.5995 ANGLE = 102.6657 DIHED = 124.6469
1-4 NB = 44.4205 1-4 EEL = 667.1841 VDWAALS = -72.5031
EELEC = -896.4172 EGB = -269.3351 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.168884 -0.633870 0.711765
NSTEP = 90000 TIME(PS) = 101.000 TEMP(K) = 301.69 PRESS = 0.0
Etot = -99.8433 EKtot = 166.6634 EPtot = -266.5067
BOND = 41.4036 ANGLE = 93.4551 DIHED = 125.6152
1-4 NB = 40.8576 1-4 EEL = 670.5068 VDWAALS = -74.4789
EELEC = -895.0723 EGB = -268.7938 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.494239 0.147874 -0.467088
NSTEP = 91000 TIME(PS) = 102.000 TEMP(K) = 315.46 PRESS = 0.0
Etot = -87.9174 EKtot = 174.2752 EPtot = -262.1926
BOND = 49.3914 ANGLE = 81.8769 DIHED = 126.4765
1-4 NB = 41.9313 1-4 EEL = 661.7806 VDWAALS = -69.5561
EELEC = -890.5849 EGB = -263.5084 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.023400 -0.168818 -0.411461
NSTEP = 92000 TIME(PS) = 103.000 TEMP(K) = 303.55 PRESS = 0.0
Etot = -93.6180 EKtot = 167.6933 EPtot = -261.3112
BOND = 49.7436 ANGLE = 89.4857 DIHED = 129.5818
1-4 NB = 43.4483 1-4 EEL = 665.4652 VDWAALS = -82.7676
EELEC = -887.7878 EGB = -268.4804 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.247827 0.490497 0.035610
NSTEP = 93000 TIME(PS) = 104.000 TEMP(K) = 294.78 PRESS = 0.0
Etot = -111.0484 EKtot = 162.8470 EPtot = -273.8954
BOND = 44.4203 ANGLE = 102.4718 DIHED = 112.8073
1-4 NB = 41.7917 1-4 EEL = 657.6204 VDWAALS = -77.2386
EELEC = -883.8370 EGB = -271.9314 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.016248 -1.579093 -0.574476
NSTEP = 94000 TIME(PS) = 105.000 TEMP(K) = 300.19 PRESS = 0.0
Etot = -97.9100 EKtot = 165.8380 EPtot = -263.7480
BOND = 46.8203 ANGLE = 90.2603 DIHED = 125.0602
1-4 NB = 40.8946 1-4 EEL = 666.7723 VDWAALS = -76.5154
EELEC = -878.7217 EGB = -278.3187 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.334100 0.474551 0.210903
NSTEP = 95000 TIME(PS) = 106.000 TEMP(K) = 310.25 PRESS = 0.0
Etot = -94.7556 EKtot = 171.3959 EPtot = -266.1514
BOND = 35.0722 ANGLE = 100.6124 DIHED = 125.0314
1-4 NB = 42.8872 1-4 EEL = 669.8206 VDWAALS = -76.7348
EELEC = -888.0836 EGB = -274.7568 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -1.018497 0.549655 0.425275
NSTEP = 96000 TIME(PS) = 107.000 TEMP(K) = 319.07 PRESS = 0.0
Etot = -95.2386 EKtot = 176.2659 EPtot = -271.5046
BOND = 31.9295 ANGLE = 103.4346 DIHED = 117.0954
1-4 NB = 44.5630 1-4 EEL = 669.7632 VDWAALS = -73.7668
EELEC = -899.0308 EGB = -265.4928 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.380145 -0.293751 -0.079784
NSTEP = 97000 TIME(PS) = 108.000 TEMP(K) = 278.21 PRESS = 0.0
Etot = -118.6459 EKtot = 153.6946 EPtot = -272.3405
BOND = 36.1292 ANGLE = 95.6368 DIHED = 127.6980
1-4 NB = 40.5023 1-4 EEL = 659.0251 VDWAALS = -75.3507
EELEC = -880.0704 EGB = -275.9108 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by -0.318791 -0.166372 -0.432475
NSTEP = 98000 TIME(PS) = 109.000 TEMP(K) = 282.64 PRESS = 0.0
Etot = -106.6995 EKtot = 156.1427 EPtot = -262.8421
BOND = 36.8434 ANGLE = 101.5239 DIHED = 124.5558
1-4 NB = 42.2650 1-4 EEL = 658.1364 VDWAALS = -78.6956
EELEC = -888.3365 EGB = -259.1345 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.355571 0.162690 0.371888
NSTEP = 99000 TIME(PS) = 110.000 TEMP(K) = 271.04 PRESS = 0.0
Etot = -103.4987 EKtot = 149.7324 EPtot = -253.2311
BOND = 51.8479 ANGLE = 97.8648 DIHED = 122.8581
1-4 NB = 40.1770 1-4 EEL = 663.2348 VDWAALS = -70.9563
EELEC = -886.7502 EGB = -271.5073 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| RE_POSITION Moving by 0.159862 -0.228941 -0.262106
NSTEP = 100000 TIME(PS) = 111.000 TEMP(K) = 301.84 PRESS = 0.0
Etot = -114.4775 EKtot = 166.7472 EPtot = -281.2247
BOND = 38.1044 ANGLE = 90.4508 DIHED = 122.3703
1-4 NB = 43.6916 1-4 EEL = 658.7189 VDWAALS = -72.4891
EELEC = -888.8252 EGB = -273.2465 RESTRAINT = 0.0000
------------------------------------------------------------------------------
A V E R A G E S O V E R 100 S T E P S
NSTEP = 100000 TIME(PS) = 111.000 TEMP(K) = 297.48 PRESS = 0.0
Etot = -101.3899 EKtot = 164.3401 EPtot = -265.7300
BOND = 42.6308 ANGLE = 94.3766 DIHED = 124.1537
1-4 NB = 41.9563 1-4 EEL = 661.4997 VDWAALS = -77.3863
EELEC = -872.4958 EGB = -280.4649 RESTRAINT = 0.0000
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 100000 TIME(PS) = 111.000 TEMP(K) = 17.31 PRESS = 0.0
Etot = 14.2373 EKtot = 9.5614 EPtot = 10.7172
BOND = 5.3138 ANGLE = 7.6841 DIHED = 4.4410
1-4 NB = 2.4951 1-4 EEL = 8.4499 VDWAALS = 3.4285
EELEC = 23.2502 EGB = 19.5488 RESTRAINT = 0.0000
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| NonSetup CPU Time in Major Routines, Average for All Tasks:
|
| Routine Sec %
| ------------------------------
| DataDistrib 0.77 0.49
| Nonbond 143.56 91.91
| Bond 0.12 0.08
| Angle 1.37 0.88
| Dihedral 6.30 4.03
| Shake 0.25 0.16
| RunMD 3.80 2.43
| Other 0.04 0.03
| ------------------------------
| Total 156.20
| Generalized Born CPU Time, Average for All Tasks:
|
| Routine Sec %
| ------------------------------------
| Radii Calc 29.85 19.11
| Diagonal Calc 52.24 33.44
| Off Diagonal Calc 58.84 37.67
| GBSA LCPO Calc 0.05 0.03
| Radii Distrib 1.95 1.25
| ---------------------------------
| Total 142.87 91.46
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 21000 steps:
| Elapsed(s) = 32.75 Per Step(ms) = 1.56
| ns/day = 55.40 seconds/ns = 1559.56
|
| Average timings for all steps:
| Elapsed(s) = 156.23 Per Step(ms) = 1.56
| ns/day = 55.30 seconds/ns = 1562.27
| -----------------------------------------------------
| Master Setup CPU time: 0.02 seconds
| Master NonSetup CPU time: 156.20 seconds
| Master Total CPU time: 156.22 seconds 0.04 hours
| Master Setup wall time: 0 seconds
| Master NonSetup wall time: 156 seconds
| Master Total wall time: 156 seconds 0.04 hours
|
