Thank you for your responses, Carlos and Simon.
On Fri, Jul 10, 2009 at 7:24 AM, Simon
Becker<simon.becker.uni-konstanz.de> wrote:
> The temperature spiked at the
> start but went back to normal quickly, and since the protein looked good
> after the run I decided it to be a bulk-solvent effekt.
Although the temperature does recover on some runs, and the density
later equilibrates to the expected value, the final structure after a
short "production" run (100 ps) and GB minimization has higher energy
than the starting structure. Thus, it is not an effective refinement.
On Fri, Jul 10, 2009 at 4:55 AM, Carlos
Simmerling<carlos.simmerling.gmail.com> wrote:
> can you send the earlier part of run 2? it looks here like there are already
> serious problems, maybe if we see what happens earlier it will help.
Below is the remainder of the run 2 output. It looks like the
restraint energy is already high after the first 500 steps. I will
see what other information I can gather. (I will also look at the end
of the heating phase, to see if there is anything obvious.)
Thank you for your help.
Sally
md1_NPT.out :
====
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 29.551
| New format PARM file being parsed.
| Version = 1.000 Date = 07/03/09 Time = 16:14:15
NATOM = 25279 NTYPES = 19 NBONH = 24228 MBONA = 1072
NTHETH = 2357 MTHETA = 1450 NPHIH = 4544 MPHIA = 3562
NHPARM = 0 NPARM = 0 NNB = 42437 NRES = 7860
NBONA = 1072 NTHETA = 1450 NPHIA = 3562 NUMBND = 47
NUMANG = 101 NPTRA = 46 NATYP = 33 NPHB = 1
IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 1475726
| Hollerith 159536
| Integer 723833
| Max Pairs 4213166
| nblistReal 303348
| nblist Int 939338
| Total 37476 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
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 = 500, ntrx = 1, ntwr = 20000
iwrap = 0, ntwx = 2000, ntwv = 0, ntwe = 0
ioutfm = 0, 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
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Molecular dynamics:
nstlim = 40000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00100, vlimit = 20.00000
Berendsen (weak-coupling) temperature regulation:
temp0 = 300.00000, tempi = 300.00000, tautp = 1.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup = 0.20000
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 = 72.386 Box Y = 72.386 Box Z = 72.386
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 72 NFFT2 = 72 NFFT3 = 72
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
Mask :1-130; matches 2091 atoms
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 120.000 ps
Number of triangulated 3-point waters found: 7729
| Atom division among processors:
| 0 12640 25279
Sum of charges from parm topology file = 0.00000091
Forcing neutrality...
| Running AMBER/MPI version on 2 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
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
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 2587401
| TOTAL SIZE OF NONBOND LIST = 4793054
NSTEP = 500 TIME(PS) = 120.500 TEMP(K) = 303.53 PRESS = -150.7
Etot = -61615.0372 EKtot = 15563.5915 EPtot = -77178.6287
BOND = 383.3759 ANGLE = 1137.2087 DIHED = 1417.6854
1-4 NB = 452.2162 1-4 EEL = 3449.2912 VDWAALS = 9946.7756
EELEC = -94295.8099 EHBOND = 0.0000 RESTRAINT = 330.6283
EAMBER (non-restraint) = -77509.2570
EKCMT = 7047.0122 VIRIAL = 7973.5274 VOLUME = 284760.8154
Density = 0.8993
Ewald error estimate: 0.5141E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001487 0.00(Removed)
NSTEP = 1000 TIME(PS) = 121.000 TEMP(K) = 302.89 PRESS = -212.7
Etot = -61781.5928 EKtot = 15530.9087 EPtot = -77312.5015
BOND = 391.2021 ANGLE = 1118.2358 DIHED = 1448.3512
1-4 NB = 442.7734 1-4 EEL = 3409.5761 VDWAALS = 9888.5710
EELEC = -94325.6909 EHBOND = 0.0000 RESTRAINT = 314.4798
EAMBER (non-restraint) = -77626.9813
EKCMT = 7017.0054 VIRIAL = 8303.1300 VOLUME = 280090.8129
Density = 0.9143
Ewald error estimate: 0.5249E-04
------------------------------------------------------------------------------
NSTEP = 1500 TIME(PS) = 121.500 TEMP(K) = 302.56 PRESS = -132.3
Etot = -61909.2903 EKtot = 15514.1304 EPtot = -77423.4208
BOND = 362.1140 ANGLE = 1125.4430 DIHED = 1427.6029
1-4 NB = 450.0503 1-4 EEL = 3419.8960 VDWAALS = 9891.3123
EELEC = -94415.1672 EHBOND = 0.0000 RESTRAINT = 315.3279
EAMBER (non-restraint) = -77738.7487
EKCMT = 6964.7642 VIRIAL = 7755.4769 VOLUME = 276796.7372
Density = 0.9252
Ewald error estimate: 0.5804E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002677 0.01(Removed)
NSTEP = 2000 TIME(PS) = 122.000 TEMP(K) = 302.80 PRESS = -135.2
Etot = -62006.5459 EKtot = 15526.2612 EPtot = -77532.8071
BOND = 403.0255 ANGLE = 1082.6058 DIHED = 1437.4637
1-4 NB = 445.2726 1-4 EEL = 3432.8529 VDWAALS = 9885.0710
EELEC = -94521.3814 EHBOND = 0.0000 RESTRAINT = 302.2828
EAMBER (non-restraint) = -77835.0899
EKCMT = 6957.6134 VIRIAL = 7758.9188 VOLUME = 274436.4837
Density = 0.9332
Ewald error estimate: 0.3326E-04
------------------------------------------------------------------------------
NSTEP = 2500 TIME(PS) = 122.500 TEMP(K) = 299.57 PRESS = 8.2
Etot = -62101.8855 EKtot = 15360.7689 EPtot = -77462.6544
BOND = 419.3060 ANGLE = 1116.6944 DIHED = 1412.8556
1-4 NB = 431.2881 1-4 EEL = 3424.7262 VDWAALS = 9864.2128
EELEC = -94439.5447 EHBOND = 0.0000 RESTRAINT = 307.8072
EAMBER (non-restraint) = -77770.4616
EKCMT = 6942.7474 VIRIAL = 6894.2559 VOLUME = 272850.5191
Density = 0.9386
Ewald error estimate: 0.2640E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001632 0.00(Removed)
NSTEP = 3000 TIME(PS) = 123.000 TEMP(K) = 302.16 PRESS = -200.3
Etot = -62185.1105 EKtot = 15493.3289 EPtot = -77678.4394
BOND = 390.6279 ANGLE = 1146.9663 DIHED = 1420.4301
1-4 NB = 445.0628 1-4 EEL = 3408.9186 VDWAALS = 9704.4425
EELEC = -94513.2172 EHBOND = 0.0000 RESTRAINT = 318.3296
EAMBER (non-restraint) = -77996.7689
EKCMT = 6911.3673 VIRIAL = 8081.6375 VOLUME = 270552.3452
Density = 0.9466
Ewald error estimate: 0.3916E-04
------------------------------------------------------------------------------
NSTEP = 3500 TIME(PS) = 123.500 TEMP(K) = 301.17 PRESS = -68.6
Etot = -62247.7128 EKtot = 15442.4375 EPtot = -77690.1503
BOND = 427.7753 ANGLE = 1107.2648 DIHED = 1439.4981
1-4 NB = 436.8058 1-4 EEL = 3399.5040 VDWAALS = 9896.2211
EELEC = -94693.1648 EHBOND = 0.0000 RESTRAINT = 295.9455
EAMBER (non-restraint) = -77986.0958
EKCMT = 6918.8903 VIRIAL = 7317.4354 VOLUME = 269030.6030
Density = 0.9519
Ewald error estimate: 0.4814E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.003441 0.02(Removed)
NSTEP = 4000 TIME(PS) = 124.000 TEMP(K) = 302.55 PRESS = -262.9
Etot = -62312.0198 EKtot = 15513.5783 EPtot = -77825.5981
BOND = 398.0041 ANGLE = 1122.2314 DIHED = 1441.6553
1-4 NB = 428.2703 1-4 EEL = 3405.8927 VDWAALS = 9730.6307
EELEC = -94666.9054 EHBOND = 0.0000 RESTRAINT = 314.6229
EAMBER (non-restraint) = -78140.2210
EKCMT = 6987.6726 VIRIAL = 8503.7838 VOLUME = 267080.0961
Density = 0.9589
Ewald error estimate: 0.1541E-03
------------------------------------------------------------------------------
NSTEP = 4500 TIME(PS) = 124.500 TEMP(K) = 301.82 PRESS = 111.6
Etot = -62367.6907 EKtot = 15475.7868 EPtot = -77843.4775
BOND = 368.8606 ANGLE = 1102.4248 DIHED = 1421.0116
1-4 NB = 458.4309 1-4 EEL = 3468.8056 VDWAALS = 9925.6029
EELEC = -94892.8774 EHBOND = 0.0000 RESTRAINT = 304.2636
EAMBER (non-restraint) = -78147.7410
EKCMT = 6989.6651 VIRIAL = 6349.9254 VOLUME = 265512.7761
Density = 0.9645
Ewald error estimate: 0.1531E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.003621 0.02(Removed)
NSTEP = 5000 TIME(PS) = 125.000 TEMP(K) = 303.27 PRESS = 72.1
Etot = -62381.4389 EKtot = 15550.2088 EPtot = -77931.6476
BOND = 374.1470 ANGLE = 1095.6503 DIHED = 1421.8199
1-4 NB = 444.2232 1-4 EEL = 3460.2682 VDWAALS = 9831.4804
EELEC = -94861.5982 EHBOND = 0.0000 RESTRAINT = 302.3616
EAMBER (non-restraint) = -78234.0092
EKCMT = 6941.8605 VIRIAL = 6530.1611 VOLUME = 264464.3517
Density = 0.9683
Ewald error estimate: 0.4070E-04
------------------------------------------------------------------------------
NSTEP = 5500 TIME(PS) = 125.500 TEMP(K) = 299.89 PRESS = -61.2
Etot = -62398.6703 EKtot = 15377.0468 EPtot = -77775.7171
BOND = 383.3345 ANGLE = 1108.0757 DIHED = 1425.4330
1-4 NB = 443.5743 1-4 EEL = 3439.3143 VDWAALS = 9736.6426
EELEC = -94623.7301 EHBOND = 0.0000 RESTRAINT = 311.6385
EAMBER (non-restraint) = -78087.3555
EKCMT = 6989.4572 VIRIAL = 7337.7942 VOLUME = 263740.9854
Density = 0.9710
Ewald error estimate: 0.9662E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.004431 0.03(Removed)
NSTEP = 6000 TIME(PS) = 126.000 TEMP(K) = 300.12 PRESS = 12.5
Etot = -62427.2882 EKtot = 15388.6763 EPtot = -77815.9645
BOND = 377.4643 ANGLE = 1100.0695 DIHED = 1421.3299
1-4 NB = 428.5873 1-4 EEL = 3384.0274 VDWAALS = 9789.0521
EELEC = -94631.1264 EHBOND = 0.0000 RESTRAINT = 314.6313
EAMBER (non-restraint) = -78130.5958
EKCMT = 6952.5093 VIRIAL = 6881.5083 VOLUME = 263119.4692
Density = 0.9733
Ewald error estimate: 0.1406E-03
------------------------------------------------------------------------------
NSTEP = 6500 TIME(PS) = 126.500 TEMP(K) = 300.12 PRESS = -153.3
Etot = -62458.1658 EKtot = 15389.0244 EPtot = -77847.1902
BOND = 373.5832 ANGLE = 1156.6982 DIHED = 1423.1794
1-4 NB = 446.2216 1-4 EEL = 3370.0348 VDWAALS = 9887.8502
EELEC = -94832.5233 EHBOND = 0.0000 RESTRAINT = 327.7657
EAMBER (non-restraint) = -78174.9559
EKCMT = 6943.2335 VIRIAL = 7811.1343 VOLUME = 262258.7192
Density = 0.9765
Ewald error estimate: 0.1258E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.003572 0.02(Removed)
NSTEP = 7000 TIME(PS) = 127.000 TEMP(K) = 301.84 PRESS = -154.8
Etot = -62500.1978 EKtot = 15477.0698 EPtot = -77977.2676
BOND = 380.5990 ANGLE = 1080.8792 DIHED = 1426.5461
1-4 NB = 445.4819 1-4 EEL = 3405.7793 VDWAALS = 9744.3514
EELEC = -94776.4249 EHBOND = 0.0000 RESTRAINT = 315.5203
EAMBER (non-restraint) = -78292.7879
EKCMT = 6988.5156 VIRIAL = 7862.2300 VOLUME = 261365.8738
Density = 0.9798
Ewald error estimate: 0.8463E-04
------------------------------------------------------------------------------
NSTEP = 7500 TIME(PS) = 127.500 TEMP(K) = 301.67 PRESS = 3.4
Etot = -62538.5614 EKtot = 15468.2905 EPtot = -78006.8519
BOND = 379.2925 ANGLE = 1120.5050 DIHED = 1419.1273
1-4 NB = 452.0555 1-4 EEL = 3429.3530 VDWAALS = 9740.2514
EELEC = -94866.0813 EHBOND = 0.0000 RESTRAINT = 318.6447
EAMBER (non-restraint) = -78325.4966
EKCMT = 7132.8819 VIRIAL = 7113.8434 VOLUME = 260126.3558
Density = 0.9845
Ewald error estimate: 0.2380E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002614 0.01(Removed)
NSTEP = 8000 TIME(PS) = 128.000 TEMP(K) = 301.03 PRESS = -93.0
Etot = -62552.7580 EKtot = 15435.3689 EPtot = -77988.1269
BOND = 381.5345 ANGLE = 1118.5564 DIHED = 1433.1646
1-4 NB = 450.1635 1-4 EEL = 3425.8015 VDWAALS = 9671.0365
EELEC = -94792.9975 EHBOND = 0.0000 RESTRAINT = 324.6137
EAMBER (non-restraint) = -78312.7405
EKCMT = 6969.9093 VIRIAL = 7490.3103 VOLUME = 259206.3804
Density = 0.9880
Ewald error estimate: 0.1432E-03
------------------------------------------------------------------------------
NSTEP = 8500 TIME(PS) = 128.500 TEMP(K) = 300.67 PRESS = -21.2
Etot = -62582.3449 EKtot = 15416.9408 EPtot = -77999.2858
BOND = 391.8046 ANGLE = 1095.3865 DIHED = 1433.7303
1-4 NB = 453.2916 1-4 EEL = 3432.6019 VDWAALS = 9706.1633
EELEC = -94824.6811 EHBOND = 0.0000 RESTRAINT = 312.4171
EAMBER (non-restraint) = -78311.7029
EKCMT = 7001.3139 VIRIAL = 7119.5178 VOLUME = 258355.1158
Density = 0.9912
Ewald error estimate: 0.6393E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001741 0.00(Removed)
NSTEP = 9000 TIME(PS) = 129.000 TEMP(K) = 298.95 PRESS = -6.2
Etot = -62596.0515 EKtot = 15328.8309 EPtot = -77924.8823
BOND = 365.8194 ANGLE = 1094.2393 DIHED = 1420.1260
1-4 NB = 457.1777 1-4 EEL = 3443.5933 VDWAALS = 9609.1279
EELEC = -94641.4772 EHBOND = 0.0000 RESTRAINT = 326.5112
EAMBER (non-restraint) = -78251.3936
EKCMT = 6906.0802 VIRIAL = 6940.3211 VOLUME = 257075.4645
Density = 0.9962
Ewald error estimate: 0.1110E-04
------------------------------------------------------------------------------
NSTEP = 9500 TIME(PS) = 129.500 TEMP(K) = 301.07 PRESS = -204.8
Etot = -62609.6140 EKtot = 15437.6007 EPtot = -78047.2147
BOND = 396.3760 ANGLE = 1151.5952 DIHED = 1403.2490
1-4 NB = 438.2748 1-4 EEL = 3444.8299 VDWAALS = 9648.7534
EELEC = -94869.3537 EHBOND = 0.0000 RESTRAINT = 339.0607
EAMBER (non-restraint) = -78386.2753
EKCMT = 7006.9227 VIRIAL = 8141.6456 VOLUME = 256631.4974
Density = 0.9979
Ewald error estimate: 0.4246E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001604 0.00(Removed)
NSTEP = 10000 TIME(PS) = 130.000 TEMP(K) = 298.34 PRESS = -127.7
Etot = -62621.2062 EKtot = 15297.5490 EPtot = -77918.7552
BOND = 434.8250 ANGLE = 1084.6241 DIHED = 1415.0902
1-4 NB = 421.7097 1-4 EEL = 3424.9993 VDWAALS = 9829.7546
EELEC = -94862.8556 EHBOND = 0.0000 RESTRAINT = 333.0974
EAMBER (non-restraint) = -78251.8526
EKCMT = 6810.1561 VIRIAL = 7520.5821 VOLUME = 257621.3240
Density = 0.9941
Ewald error estimate: 0.6473E-04
------------------------------------------------------------------------------
NSTEP = 10500 TIME(PS) = 130.500 TEMP(K) = 298.63 PRESS = -136.2
Etot = -62662.1067 EKtot = 15312.3843 EPtot = -77974.4910
BOND = 382.7487 ANGLE = 1116.8495 DIHED = 1411.3783
1-4 NB = 439.7332 1-4 EEL = 3420.0367 VDWAALS = 9648.5732
EELEC = -94725.6284 EHBOND = 0.0000 RESTRAINT = 331.8178
EAMBER (non-restraint) = -78306.3088
EKCMT = 6794.3291 VIRIAL = 7549.7323 VOLUME = 256784.0332
Density = 0.9973
Ewald error estimate: 0.2265E-05
------------------------------------------------------------------------------
check COM velocity, temp: 0.001379 0.00(Removed)
NSTEP = 11000 TIME(PS) = 131.000 TEMP(K) = 298.69 PRESS = -38.8
Etot = -62669.0406 EKtot = 15315.2971 EPtot = -77984.3377
BOND = 380.8797 ANGLE = 1088.6596 DIHED = 1402.8443
1-4 NB = 449.6961 1-4 EEL = 3398.9524 VDWAALS = 9704.3682
EELEC = -94725.0379 EHBOND = 0.0000 RESTRAINT = 315.2999
EAMBER (non-restraint) = -78299.6377
EKCMT = 6812.5372 VIRIAL = 7027.2950 VOLUME = 256204.6535
Density = 0.9996
Ewald error estimate: 0.3130E-04
------------------------------------------------------------------------------
NSTEP = 11500 TIME(PS) = 131.500 TEMP(K) = 300.80 PRESS = -0.6
Etot = -62655.0260 EKtot = 15423.8231 EPtot = -78078.8490
BOND = 419.1453 ANGLE = 1062.2480 DIHED = 1415.5088
1-4 NB = 445.3130 1-4 EEL = 3405.6483 VDWAALS = 9870.4367
EELEC = -95016.9945 EHBOND = 0.0000 RESTRAINT = 319.8455
EAMBER (non-restraint) = -78398.6945
EKCMT = 6947.9153 VIRIAL = 6951.2128 VOLUME = 256632.0731
Density = 0.9979
Ewald error estimate: 0.8853E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002094 0.01(Removed)
NSTEP = 12000 TIME(PS) = 132.000 TEMP(K) = 303.21 PRESS = 105.5
Etot = -62684.0577 EKtot = 15547.5005 EPtot = -78231.5582
BOND = 403.4315 ANGLE = 1095.6530 DIHED = 1414.4608
1-4 NB = 436.7664 1-4 EEL = 3399.5118 VDWAALS = 9839.9086
EELEC = -95123.7744 EHBOND = 0.0000 RESTRAINT = 302.4841
EAMBER (non-restraint) = -78534.0423
EKCMT = 6951.6533 VIRIAL = 6366.0924 VOLUME = 257120.3226
Density = 0.9960
Ewald error estimate: 0.3195E-04
------------------------------------------------------------------------------
NSTEP = 12500 TIME(PS) = 132.500 TEMP(K) = 300.59 PRESS = -155.7
Etot = -62716.8617 EKtot = 15413.0073 EPtot = -78129.8690
BOND = 367.4597 ANGLE = 1107.6108 DIHED = 1421.7274
1-4 NB = 448.9446 1-4 EEL = 3408.2972 VDWAALS = 9592.2634
EELEC = -94796.4607 EHBOND = 0.0000 RESTRAINT = 320.2888
EAMBER (non-restraint) = -78450.1578
EKCMT = 6934.7392 VIRIAL = 7796.6046 VOLUME = 256354.5229
Density = 0.9990
Ewald error estimate: 0.1692E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002711 0.01(Removed)
NSTEP = 13000 TIME(PS) = 133.000 TEMP(K) = 299.60 PRESS = -140.1
Etot = -62723.5107 EKtot = 15362.0579 EPtot = -78085.5686
BOND = 384.5606 ANGLE = 1096.2069 DIHED = 1415.1633
1-4 NB = 454.4173 1-4 EEL = 3441.1986 VDWAALS = 9553.7431
EELEC = -94750.7973 EHBOND = 0.0000 RESTRAINT = 319.9389
EAMBER (non-restraint) = -78405.5075
EKCMT = 6904.6604 VIRIAL = 7679.0345 VOLUME = 256024.1879
Density = 1.0003
Ewald error estimate: 0.1521E-03
------------------------------------------------------------------------------
NSTEP = 13500 TIME(PS) = 133.500 TEMP(K) = 298.35 PRESS = 106.4
Etot = -62707.9632 EKtot = 15298.1858 EPtot = -78006.1490
BOND = 378.7042 ANGLE = 1104.4765 DIHED = 1415.5936
1-4 NB = 449.3528 1-4 EEL = 3427.9243 VDWAALS = 9902.2317
EELEC = -95007.7626 EHBOND = 0.0000 RESTRAINT = 323.3304
EAMBER (non-restraint) = -78329.4794
EKCMT = 6903.9241 VIRIAL = 6313.8166 VOLUME = 256987.6060
Density = 0.9965
Ewald error estimate: 0.7203E-05
------------------------------------------------------------------------------
check COM velocity, temp: 0.003485 0.02(Removed)
NSTEP = 14000 TIME(PS) = 134.000 TEMP(K) = 297.30 PRESS = 10.4
Etot = -62710.2573 EKtot = 15244.1101 EPtot = -77954.3674
BOND = 418.4539 ANGLE = 1103.7970 DIHED = 1419.6035
1-4 NB = 438.2009 1-4 EEL = 3393.6588 VDWAALS = 9671.7112
EELEC = -94719.9542 EHBOND = 0.0000 RESTRAINT = 320.1616
EAMBER (non-restraint) = -78274.5290
EKCMT = 6873.1483 VIRIAL = 6815.1893 VOLUME = 256998.0453
Density = 0.9965
Ewald error estimate: 0.2204E-04
------------------------------------------------------------------------------
NSTEP = 14500 TIME(PS) = 134.500 TEMP(K) = 300.93 PRESS = -31.1
Etot = -62738.9967 EKtot = 15430.3212 EPtot = -78169.3179
BOND = 402.0656 ANGLE = 1077.6958 DIHED = 1424.6716
1-4 NB = 447.2111 1-4 EEL = 3420.1543 VDWAALS = 9847.8613
EELEC = -95118.4770 EHBOND = 0.0000 RESTRAINT = 329.4995
EAMBER (non-restraint) = -78498.8173
EKCMT = 6895.6088 VIRIAL = 7067.6635 VOLUME = 256353.6609
Density = 0.9990
Ewald error estimate: 0.4646E-05
------------------------------------------------------------------------------
check COM velocity, temp: 0.003398 0.02(Removed)
NSTEP = 15000 TIME(PS) = 135.000 TEMP(K) = 298.60 PRESS = -110.3
Etot = -62756.6626 EKtot = 15310.8147 EPtot = -78067.4773
BOND = 363.8118 ANGLE = 1086.1261 DIHED = 1420.7466
1-4 NB = 443.8925 1-4 EEL = 3427.5697 VDWAALS = 9548.6462
EELEC = -94690.2181 EHBOND = 0.0000 RESTRAINT = 331.9479
EAMBER (non-restraint) = -78399.4252
EKCMT = 6804.3747 VIRIAL = 7414.4637 VOLUME = 256221.4523
Density = 0.9995
Ewald error estimate: 0.3315E-04
------------------------------------------------------------------------------
NSTEP = 15500 TIME(PS) = 135.500 TEMP(K) = 299.03 PRESS = 180.6
Etot = -62756.7655 EKtot = 15333.1614 EPtot = -78089.9269
BOND = 396.7850 ANGLE = 1066.6349 DIHED = 1431.1611
1-4 NB = 447.8306 1-4 EEL = 3420.1912 VDWAALS = 9882.0365
EELEC = -95077.9694 EHBOND = 0.0000 RESTRAINT = 343.4033
EAMBER (non-restraint) = -78433.3302
EKCMT = 6922.0869 VIRIAL = 5923.5546 VOLUME = 256038.1841
Density = 1.0002
Ewald error estimate: 0.1335E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.000833 0.00(Removed)
NSTEP = 16000 TIME(PS) = 136.000 TEMP(K) = 299.46 PRESS = -183.3
Etot = -62770.1359 EKtot = 15354.7843 EPtot = -78124.9201
BOND = 388.3821 ANGLE = 1087.1386 DIHED = 1412.8512
1-4 NB = 458.1510 1-4 EEL = 3465.9937 VDWAALS = 9786.5967
EELEC = -95055.0807 EHBOND = 0.0000 RESTRAINT = 331.0473
EAMBER (non-restraint) = -78455.9674
EKCMT = 6896.1234 VIRIAL = 7907.4505 VOLUME = 255501.3506
Density = 1.0023
Ewald error estimate: 0.5987E-04
------------------------------------------------------------------------------
NSTEP = 16500 TIME(PS) = 136.500 TEMP(K) = 301.99 PRESS = -14.9
Etot = -62760.4070 EKtot = 15484.6191 EPtot = -78245.0261
BOND = 370.2378 ANGLE = 1094.8150 DIHED = 1412.5850
1-4 NB = 443.0423 1-4 EEL = 3418.4289 VDWAALS = 9723.4076
EELEC = -95011.4480 EHBOND = 0.0000 RESTRAINT = 303.9052
EAMBER (non-restraint) = -78548.9313
EKCMT = 6908.3367 VIRIAL = 6990.6774 VOLUME = 255946.7936
Density = 1.0006
Ewald error estimate: 0.1018E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002584 0.01(Removed)
NSTEP = 17000 TIME(PS) = 137.000 TEMP(K) = 300.96 PRESS = 56.9
Etot = -62764.9697 EKtot = 15431.7901 EPtot = -78196.7597
BOND = 403.7083 ANGLE = 1065.7793 DIHED = 1415.2913
1-4 NB = 443.5733 1-4 EEL = 3421.0191 VDWAALS = 9770.9646
EELEC = -95048.4451 EHBOND = 0.0000 RESTRAINT = 331.3493
EAMBER (non-restraint) = -78528.1090
EKCMT = 6921.5380 VIRIAL = 6606.8814 VOLUME = 256141.0125
Density = 0.9998
Ewald error estimate: 0.5563E-04
------------------------------------------------------------------------------
NSTEP = 17500 TIME(PS) = 137.500 TEMP(K) = 298.84 PRESS = 164.6
Etot = -62730.3673 EKtot = 15323.1807 EPtot = -78053.5480
BOND = 386.5596 ANGLE = 1084.9793 DIHED = 1411.1071
1-4 NB = 451.4618 1-4 EEL = 3455.2621 VDWAALS = 9974.6197
EELEC = -95123.9079 EHBOND = 0.0000 RESTRAINT = 306.3702
EAMBER (non-restraint) = -78359.9183
EKCMT = 6930.5928 VIRIAL = 6016.2383 VOLUME = 257286.5342
Density = 0.9954
Ewald error estimate: 0.5585E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002361 0.01(Removed)
NSTEP = 18000 TIME(PS) = 138.000 TEMP(K) = 302.27 PRESS = 42.6
Etot = -62706.2419 EKtot = 15498.8746 EPtot = -78205.1165
BOND = 406.8468 ANGLE = 1118.6046 DIHED = 1411.2982
1-4 NB = 442.4320 1-4 EEL = 3387.1868 VDWAALS = 9812.6301
EELEC = -95081.9652 EHBOND = 0.0000 RESTRAINT = 297.8503
EAMBER (non-restraint) = -78502.9669
EKCMT = 6942.0134 VIRIAL = 6705.4812 VOLUME = 256983.3106
Density = 0.9965
Ewald error estimate: 0.5976E-04
------------------------------------------------------------------------------
NSTEP = 18500 TIME(PS) = 138.500 TEMP(K) = 297.24 PRESS = -17.6
Etot = -62692.0448 EKtot = 15241.2195 EPtot = -77933.2643
BOND = 413.2203 ANGLE = 1104.1789 DIHED = 1420.9516
1-4 NB = 444.7985 1-4 EEL = 3413.5594 VDWAALS = 9950.9273
EELEC = -95011.5462 EHBOND = 0.0000 RESTRAINT = 330.6459
EAMBER (non-restraint) = -78263.9103
EKCMT = 6818.7500 VIRIAL = 6916.1052 VOLUME = 256855.1558
Density = 0.9970
Ewald error estimate: 0.2182E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002796 0.01(Removed)
NSTEP = 19000 TIME(PS) = 139.000 TEMP(K) = 301.53 PRESS = -64.9
Etot = -62689.1109 EKtot = 15461.3411 EPtot = -78150.4520
BOND = 427.2515 ANGLE = 1082.8213 DIHED = 1402.4975
1-4 NB = 451.4007 1-4 EEL = 3431.2872 VDWAALS = 9937.6272
EELEC = -95185.8518 EHBOND = 0.0000 RESTRAINT = 302.5145
EAMBER (non-restraint) = -78452.9664
EKCMT = 6880.9505 VIRIAL = 7240.1627 VOLUME = 256431.9156
Density = 0.9987
Ewald error estimate: 0.8942E-04
------------------------------------------------------------------------------
NSTEP = 19500 TIME(PS) = 139.500 TEMP(K) = 304.09 PRESS = -127.3
Etot = -62682.3051 EKtot = 15592.3967 EPtot = -78274.7017
BOND = 389.6275 ANGLE = 1090.3198 DIHED = 1419.1739
1-4 NB = 438.5918 1-4 EEL = 3408.2157 VDWAALS = 9748.7139
EELEC = -95089.5614 EHBOND = 0.0000 RESTRAINT = 320.2171
EAMBER (non-restraint) = -78594.9188
EKCMT = 7069.2449 VIRIAL = 7774.1825 VOLUME = 256537.0537
Density = 0.9983
Ewald error estimate: 0.9716E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001027 0.00(Removed)
NSTEP = 20000 TIME(PS) = 140.000 TEMP(K) = 300.66 PRESS = -87.0
Etot = -62705.2850 EKtot = 15416.4934 EPtot = -78121.7784
BOND = 401.4059 ANGLE = 1143.2669 DIHED = 1421.4828
1-4 NB = 442.5179 1-4 EEL = 3393.5640 VDWAALS = 9749.7619
EELEC = -95006.7483 EHBOND = 0.0000 RESTRAINT = 332.9706
EAMBER (non-restraint) = -78454.7490
EKCMT = 7025.3936 VIRIAL = 7506.6607 VOLUME = 256302.7889
Density = 0.9992
Ewald error estimate: 0.5038E-04
------------------------------------------------------------------------------
NSTEP = 20500 TIME(PS) = 140.500 TEMP(K) = 300.82 PRESS = 236.4
Etot = -62707.0874 EKtot = 15424.8948 EPtot = -78131.9822
BOND = 392.6579 ANGLE = 1093.2387 DIHED = 1428.6419
1-4 NB = 448.4675 1-4 EEL = 3429.6303 VDWAALS = 9891.6178
EELEC = -95136.1358 EHBOND = 0.0000 RESTRAINT = 319.8995
EAMBER (non-restraint) = -78451.8817
EKCMT = 6940.1028 VIRIAL = 5630.5060 VOLUME = 256600.3343
Density = 0.9980
Ewald error estimate: 0.1197E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001337 0.00(Removed)
NSTEP = 21000 TIME(PS) = 141.000 TEMP(K) = 299.49 PRESS = 50.5
Etot = -62730.2566 EKtot = 15356.6591 EPtot = -78086.9157
BOND = 385.4848 ANGLE = 1139.2427 DIHED = 1409.2433
1-4 NB = 450.7383 1-4 EEL = 3431.1291 VDWAALS = 9760.1427
EELEC = -94994.1993 EHBOND = 0.0000 RESTRAINT = 331.3027
EAMBER (non-restraint) = -78418.2184
EKCMT = 6960.7538 VIRIAL = 6681.9450 VOLUME = 255625.7607
Density = 1.0018
Ewald error estimate: 0.9295E-04
------------------------------------------------------------------------------
NSTEP = 21500 TIME(PS) = 141.500 TEMP(K) = 301.12 PRESS = -60.7
Etot = -62757.5987 EKtot = 15440.2247 EPtot = -78197.8234
BOND = 377.4466 ANGLE = 1113.4371 DIHED = 1417.2663
1-4 NB = 434.2696 1-4 EEL = 3425.4388 VDWAALS = 9638.8907
EELEC = -94926.6816 EHBOND = 0.0000 RESTRAINT = 322.1091
EAMBER (non-restraint) = -78519.9325
EKCMT = 6974.4155 VIRIAL = 7309.5223 VOLUME = 255756.3203
Density = 1.0013
Ewald error estimate: 0.1156E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002596 0.01(Removed)
NSTEP = 22000 TIME(PS) = 142.000 TEMP(K) = 300.07 PRESS = -35.4
Etot = -62773.2709 EKtot = 15386.0529 EPtot = -78159.3238
BOND = 388.1794 ANGLE = 1120.5224 DIHED = 1407.6471
1-4 NB = 450.0419 1-4 EEL = 3441.6713 VDWAALS = 9799.3572
EELEC = -95099.3810 EHBOND = 0.0000 RESTRAINT = 332.6379
EAMBER (non-restraint) = -78491.9617
EKCMT = 6965.6987 VIRIAL = 7161.4391 VOLUME = 256128.6912
Density = 0.9999
Ewald error estimate: 0.2301E-03
------------------------------------------------------------------------------
NSTEP = 22500 TIME(PS) = 142.500 TEMP(K) = 300.00 PRESS = 45.4
Etot = -62770.1748 EKtot = 15382.5696 EPtot = -78152.7444
BOND = 405.7970 ANGLE = 1089.5792 DIHED = 1407.3885
1-4 NB = 446.5821 1-4 EEL = 3449.2194 VDWAALS = 9922.1114
EELEC = -95180.6266 EHBOND = 0.0000 RESTRAINT = 307.2046
EAMBER (non-restraint) = -78459.9490
EKCMT = 6954.1449 VIRIAL = 6701.9459 VOLUME = 257404.0644
Density = 0.9949
Ewald error estimate: 0.1117E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001340 0.00(Removed)
NSTEP = 23000 TIME(PS) = 143.000 TEMP(K) = 304.87 PRESS = -13.9
Etot = -62787.1752 EKtot = 15632.5821 EPtot = -78419.7573
BOND = 413.8515 ANGLE = 1086.3774 DIHED = 1399.7613
1-4 NB = 456.6589 1-4 EEL = 3412.0295 VDWAALS = 9884.5600
EELEC = -95374.6416 EHBOND = 0.0000 RESTRAINT = 301.6456
EAMBER (non-restraint) = -78721.4029
EKCMT = 7023.3159 VIRIAL = 7100.4928 VOLUME = 257135.9590
Density = 0.9959
Ewald error estimate: 0.1526E-05
------------------------------------------------------------------------------
NSTEP = 23500 TIME(PS) = 143.500 TEMP(K) = 300.68 PRESS = -34.1
Etot = -62821.3878 EKtot = 15417.3054 EPtot = -78238.6932
BOND = 403.8172 ANGLE = 1107.3972 DIHED = 1421.5006
1-4 NB = 440.0264 1-4 EEL = 3452.5810 VDWAALS = 9816.3113
EELEC = -95195.3623 EHBOND = 0.0000 RESTRAINT = 315.0354
EAMBER (non-restraint) = -78553.7287
EKCMT = 6898.3737 VIRIAL = 7087.5090 VOLUME = 256715.5501
Density = 0.9976
Ewald error estimate: 0.1012E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.001667 0.00(Removed)
NSTEP = 24000 TIME(PS) = 144.000 TEMP(K) = 300.68 PRESS = 159.3
Etot = -62854.5696 EKtot = 15417.4414 EPtot = -78272.0110
BOND = 398.4536 ANGLE = 1083.0627 DIHED = 1413.6888
1-4 NB = 445.3824 1-4 EEL = 3428.3759 VDWAALS = 9949.7183
EELEC = -95316.2411 EHBOND = 0.0000 RESTRAINT = 325.5484
EAMBER (non-restraint) = -78597.5594
EKCMT = 6837.4583 VIRIAL = 5959.3915 VOLUME = 255316.6391
Density = 1.0030
Ewald error estimate: 0.1107E-03
------------------------------------------------------------------------------
NSTEP = 24500 TIME(PS) = 144.500 TEMP(K) = 298.83 PRESS = -25.2
Etot = -62853.2238 EKtot = 15322.6728 EPtot = -78175.8966
BOND = 422.2330 ANGLE = 1075.7904 DIHED = 1436.7732
1-4 NB = 452.0582 1-4 EEL = 3411.5786 VDWAALS = 9685.3553
EELEC = -94977.6864 EHBOND = 0.0000 RESTRAINT = 318.0011
EAMBER (non-restraint) = -78493.8977
EKCMT = 6858.5562 VIRIAL = 6997.5464 VOLUME = 255535.1328
Density = 1.0022
Ewald error estimate: 0.2501E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002812 0.01(Removed)
NSTEP = 25000 TIME(PS) = 145.000 TEMP(K) = 299.65 PRESS = 104.2
Etot = -62858.6062 EKtot = 15364.6749 EPtot = -78223.2811
BOND = 379.6424 ANGLE = 1106.3220 DIHED = 1421.0456
1-4 NB = 445.7121 1-4 EEL = 3447.0892 VDWAALS = 9822.3686
EELEC = -95162.4510 EHBOND = 0.0000 RESTRAINT = 316.9901
EAMBER (non-restraint) = -78540.2712
EKCMT = 6955.4356 VIRIAL = 6381.0066 VOLUME = 255305.6890
Density = 1.0031
Ewald error estimate: 0.8135E-04
------------------------------------------------------------------------------
NSTEP = 25500 TIME(PS) = 145.500 TEMP(K) = 297.45 PRESS = 68.9
Etot = -62844.3426 EKtot = 15252.0790 EPtot = -78096.4215
BOND = 389.2984 ANGLE = 1088.1424 DIHED = 1427.5830
1-4 NB = 444.2488 1-4 EEL = 3446.5204 VDWAALS = 9719.1250
EELEC = -94924.9069 EHBOND = 0.0000 RESTRAINT = 313.5673
EAMBER (non-restraint) = -78409.9889
EKCMT = 6844.5801 VIRIAL = 6463.9690 VOLUME = 256005.2597
Density = 1.0003
Ewald error estimate: 0.2731E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002435 0.01(Removed)
NSTEP = 26000 TIME(PS) = 146.000 TEMP(K) = 301.45 PRESS = 47.0
Etot = -62850.2018 EKtot = 15457.0278 EPtot = -78307.2296
BOND = 404.5477 ANGLE = 1104.8618 DIHED = 1419.8721
1-4 NB = 453.9005 1-4 EEL = 3404.1557 VDWAALS = 9768.7498
EELEC = -95182.9612 EHBOND = 0.0000 RESTRAINT = 319.6439
EAMBER (non-restraint) = -78626.8735
EKCMT = 6997.2068 VIRIAL = 6737.0575 VOLUME = 256119.5451
Density = 0.9999
Ewald error estimate: 0.3267E-04
------------------------------------------------------------------------------
NSTEP = 26500 TIME(PS) = 146.500 TEMP(K) = 300.80 PRESS = 3.4
Etot = -62834.6577 EKtot = 15423.4875 EPtot = -78258.1453
BOND = 418.4775 ANGLE = 1084.8002 DIHED = 1429.0835
1-4 NB = 444.0371 1-4 EEL = 3417.9054 VDWAALS = 9772.2262
EELEC = -95129.5834 EHBOND = 0.0000 RESTRAINT = 304.9083
EAMBER (non-restraint) = -78563.0535
EKCMT = 6926.5999 VIRIAL = 6907.9033 VOLUME = 256815.8604
Density = 0.9972
Ewald error estimate: 0.1830E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002537 0.01(Removed)
NSTEP = 27000 TIME(PS) = 147.000 TEMP(K) = 299.93 PRESS = 2.5
Etot = -62831.1019 EKtot = 15378.8124 EPtot = -78209.9143
BOND = 430.9705 ANGLE = 1097.6887 DIHED = 1425.4625
1-4 NB = 449.9948 1-4 EEL = 3429.1532 VDWAALS = 9763.1122
EELEC = -95133.1440 EHBOND = 0.0000 RESTRAINT = 326.8478
EAMBER (non-restraint) = -78536.7621
EKCMT = 7023.0955 VIRIAL = 7009.2078 VOLUME = 256762.7711
Density = 0.9974
Ewald error estimate: 0.5119E-04
------------------------------------------------------------------------------
NSTEP = 27500 TIME(PS) = 147.500 TEMP(K) = 299.60 PRESS = -190.3
Etot = -62821.1781 EKtot = 15362.2472 EPtot = -78183.4253
BOND = 409.1741 ANGLE = 1065.0107 DIHED = 1431.1545
1-4 NB = 433.8871 1-4 EEL = 3425.8799 VDWAALS = 9733.5020
EELEC = -94994.9697 EHBOND = 0.0000 RESTRAINT = 312.9362
EAMBER (non-restraint) = -78496.3615
EKCMT = 6935.9856 VIRIAL = 7991.4016 VOLUME = 256897.2072
Density = 0.9969
Ewald error estimate: 0.1123E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002643 0.01(Removed)
NSTEP = 28000 TIME(PS) = 148.000 TEMP(K) = 298.75 PRESS = -3.4
Etot = -62813.7598 EKtot = 15318.7433 EPtot = -78132.5031
BOND = 376.4883 ANGLE = 1137.7662 DIHED = 1424.5921
1-4 NB = 440.1165 1-4 EEL = 3448.9732 VDWAALS = 9918.3270
EELEC = -95206.3066 EHBOND = 0.0000 RESTRAINT = 327.5401
EAMBER (non-restraint) = -78460.0432
EKCMT = 6840.2208 VIRIAL = 6859.2714 VOLUME = 256833.1828
Density = 0.9971
Ewald error estimate: 0.7268E-04
------------------------------------------------------------------------------
NSTEP = 28500 TIME(PS) = 148.500 TEMP(K) = 299.79 PRESS = -33.0
Etot = -62827.9148 EKtot = 15371.8701 EPtot = -78199.7849
BOND = 373.0517 ANGLE = 1102.4334 DIHED = 1426.9009
1-4 NB = 452.9653 1-4 EEL = 3432.5285 VDWAALS = 9894.4615
EELEC = -95191.0557 EHBOND = 0.0000 RESTRAINT = 308.9296
EAMBER (non-restraint) = -78508.7145
EKCMT = 6924.7372 VIRIAL = 7107.0197 VOLUME = 255805.3088
Density = 1.0011
Ewald error estimate: 0.1174E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002786 0.01(Removed)
NSTEP = 29000 TIME(PS) = 149.000 TEMP(K) = 301.01 PRESS = -37.2
Etot = -62819.3357 EKtot = 15434.3628 EPtot = -78253.6985
BOND = 364.1790 ANGLE = 1142.4990 DIHED = 1412.5720
1-4 NB = 456.6543 1-4 EEL = 3436.1578 VDWAALS = 9729.1133
EELEC = -95120.0802 EHBOND = 0.0000 RESTRAINT = 325.2062
EAMBER (non-restraint) = -78578.9048
EKCMT = 7069.7293 VIRIAL = 7275.3287 VOLUME = 256108.5952
Density = 0.9999
Ewald error estimate: 0.5907E-05
------------------------------------------------------------------------------
NSTEP = 29500 TIME(PS) = 149.500 TEMP(K) = 298.37 PRESS = 59.2
Etot = -62816.6894 EKtot = 15299.1145 EPtot = -78115.8039
BOND = 424.5566 ANGLE = 1089.3526 DIHED = 1429.0181
1-4 NB = 442.2299 1-4 EEL = 3467.0433 VDWAALS = 9908.5241
EELEC = -95202.2238 EHBOND = 0.0000 RESTRAINT = 325.6950
EAMBER (non-restraint) = -78441.4990
EKCMT = 6879.6089 VIRIAL = 6551.5637 VOLUME = 256478.8398
Density = 0.9985
Ewald error estimate: 0.9087E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001680 0.00(Removed)
NSTEP = 30000 TIME(PS) = 150.000 TEMP(K) = 299.51 PRESS = -20.8
Etot = -62836.8367 EKtot = 15357.3732 EPtot = -78194.2099
BOND = 406.2143 ANGLE = 1085.0657 DIHED = 1416.5812
1-4 NB = 461.5276 1-4 EEL = 3457.5842 VDWAALS = 9922.4971
EELEC = -95256.9019 EHBOND = 0.0000 RESTRAINT = 313.2218
EAMBER (non-restraint) = -78507.4318
EKCMT = 6974.0502 VIRIAL = 7089.0205 VOLUME = 256017.4014
Density = 1.0003
Ewald error estimate: 0.6978E-04
------------------------------------------------------------------------------
NSTEP = 30500 TIME(PS) = 150.500 TEMP(K) = 298.74 PRESS = 175.9
Etot = -62827.0194 EKtot = 15318.2844 EPtot = -78145.3038
BOND = 368.5453 ANGLE = 1115.8288 DIHED = 1410.7322
1-4 NB = 439.7032 1-4 EEL = 3422.5974 VDWAALS = 10038.2298
EELEC = -95261.6298 EHBOND = 0.0000 RESTRAINT = 320.6892
EAMBER (non-restraint) = -78465.9930
EKCMT = 6894.7737 VIRIAL = 5919.9449 VOLUME = 256607.3109
Density = 0.9980
Ewald error estimate: 0.1969E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.002625 0.01(Removed)
NSTEP = 31000 TIME(PS) = 151.000 TEMP(K) = 295.37 PRESS = 151.2
Etot = -62825.1700 EKtot = 15145.2213 EPtot = -77970.3914
BOND = 411.0224 ANGLE = 1098.4373 DIHED = 1418.8579
1-4 NB = 437.1713 1-4 EEL = 3420.3456 VDWAALS = 9804.9153
EELEC = -94902.5387 EHBOND = 0.0000 RESTRAINT = 341.3977
EAMBER (non-restraint) = -78311.7890
EKCMT = 6844.9362 VIRIAL = 6009.1900 VOLUME = 256062.1007
Density = 1.0001
Ewald error estimate: 0.5284E-04
------------------------------------------------------------------------------
NSTEP = 31500 TIME(PS) = 151.500 TEMP(K) = 298.14 PRESS = -21.7
Etot = -62808.3674 EKtot = 15287.4063 EPtot = -78095.7737
BOND = 415.9896 ANGLE = 1108.3845 DIHED = 1426.8638
1-4 NB = 435.1558 1-4 EEL = 3395.7843 VDWAALS = 9745.5724
EELEC = -94932.1484 EHBOND = 0.0000 RESTRAINT = 308.6243
EAMBER (non-restraint) = -78404.3980
EKCMT = 6928.0708 VIRIAL = 7048.2234 VOLUME = 256266.7261
Density = 0.9993
Ewald error estimate: 0.2920E-05
------------------------------------------------------------------------------
check COM velocity, temp: 0.001327 0.00(Removed)
NSTEP = 32000 TIME(PS) = 152.000 TEMP(K) = 301.28 PRESS = -13.5
Etot = -62801.6631 EKtot = 15448.5202 EPtot = -78250.1833
BOND = 395.2828 ANGLE = 1144.5236 DIHED = 1419.0822
1-4 NB = 441.3584 1-4 EEL = 3383.5646 VDWAALS = 9901.1571
EELEC = -95251.5713 EHBOND = 0.0000 RESTRAINT = 316.4193
EAMBER (non-restraint) = -78566.6026
EKCMT = 6956.5523 VIRIAL = 7031.5859 VOLUME = 256624.6189
Density = 0.9979
Ewald error estimate: 0.3187E-04
------------------------------------------------------------------------------
NSTEP = 32500 TIME(PS) = 152.500 TEMP(K) = 301.92 PRESS = 86.2
Etot = -62813.9495 EKtot = 15481.1953 EPtot = -78295.1449
BOND = 394.6529 ANGLE = 1110.7678 DIHED = 1418.7317
1-4 NB = 451.8156 1-4 EEL = 3428.3958 VDWAALS = 9909.3572
EELEC = -95344.1529 EHBOND = 0.0000 RESTRAINT = 335.2870
EAMBER (non-restraint) = -78630.4319
EKCMT = 6893.0723 VIRIAL = 6416.7193 VOLUME = 256079.3640
Density = 1.0001
Ewald error estimate: 0.6471E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001992 0.01(Removed)
NSTEP = 33000 TIME(PS) = 153.000 TEMP(K) = 300.48 PRESS = 115.7
Etot = -62835.3214 EKtot = 15407.2227 EPtot = -78242.5442
BOND = 421.9826 ANGLE = 1077.2439 DIHED = 1420.0273
1-4 NB = 442.1243 1-4 EEL = 3451.3685 VDWAALS = 9954.0361
EELEC = -95330.6281 EHBOND = 0.0000 RESTRAINT = 321.3013
EAMBER (non-restraint) = -78563.8455
EKCMT = 6849.7528 VIRIAL = 6208.4683 VOLUME = 256616.4768
Density = 0.9980
Ewald error estimate: 0.4351E-05
------------------------------------------------------------------------------
NSTEP = 33500 TIME(PS) = 153.500 TEMP(K) = 300.09 PRESS = -44.1
Etot = -62874.0697 EKtot = 15387.0796 EPtot = -78261.1493
BOND = 391.4407 ANGLE = 1115.5208 DIHED = 1407.8367
1-4 NB = 448.4287 1-4 EEL = 3377.9346 VDWAALS = 9787.1459
EELEC = -95122.8209 EHBOND = 0.0000 RESTRAINT = 333.3643
EAMBER (non-restraint) = -78594.5136
EKCMT = 6829.5412 VIRIAL = 7072.8040 VOLUME = 255558.3586
Density = 1.0021
Ewald error estimate: 0.1110E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001422 0.00(Removed)
NSTEP = 34000 TIME(PS) = 154.000 TEMP(K) = 300.58 PRESS = 20.8
Etot = -62862.8832 EKtot = 15412.1747 EPtot = -78275.0579
BOND = 356.0308 ANGLE = 1113.6913 DIHED = 1403.9065
1-4 NB = 447.6156 1-4 EEL = 3444.0868 VDWAALS = 9824.2613
EELEC = -95190.4631 EHBOND = 0.0000 RESTRAINT = 325.8129
EAMBER (non-restraint) = -78600.8708
EKCMT = 6950.7898 VIRIAL = 6836.1013 VOLUME = 255626.5367
Density = 1.0018
Ewald error estimate: 0.1773E-03
------------------------------------------------------------------------------
NSTEP = 34500 TIME(PS) = 154.500 TEMP(K) = 299.36 PRESS = -13.5
Etot = -62853.7651 EKtot = 15349.6264 EPtot = -78203.3915
BOND = 389.0916 ANGLE = 1079.8146 DIHED = 1413.5274
1-4 NB = 454.6224 1-4 EEL = 3424.0924 VDWAALS = 9671.7547
EELEC = -94958.1019 EHBOND = 0.0000 RESTRAINT = 321.8073
EAMBER (non-restraint) = -78525.1988
EKCMT = 6832.3789 VIRIAL = 6906.8323 VOLUME = 255952.5375
Density = 1.0005
Ewald error estimate: 0.5133E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.002130 0.01(Removed)
NSTEP = 35000 TIME(PS) = 155.000 TEMP(K) = 297.84 PRESS = 22.0
Etot = -62857.2978 EKtot = 15271.8587 EPtot = -78129.1565
BOND = 392.2505 ANGLE = 1094.1092 DIHED = 1428.1382
1-4 NB = 461.4040 1-4 EEL = 3450.0007 VDWAALS = 9874.4377
EELEC = -95158.7424 EHBOND = 0.0000 RESTRAINT = 329.2457
EAMBER (non-restraint) = -78458.4021
EKCMT = 6926.9707 VIRIAL = 6805.6084 VOLUME = 255511.5156
Density = 1.0023
Ewald error estimate: 0.3546E-04
------------------------------------------------------------------------------
NSTEP = 35500 TIME(PS) = 155.500 TEMP(K) = 300.01 PRESS = -20.9
Etot = -62851.8521 EKtot = 15383.1778 EPtot = -78235.0300
BOND = 414.1732 ANGLE = 1106.4945 DIHED = 1398.5697
1-4 NB = 453.4189 1-4 EEL = 3446.7374 VDWAALS = 9743.2645
EELEC = -95128.0671 EHBOND = 0.0000 RESTRAINT = 330.3789
EAMBER (non-restraint) = -78565.4089
EKCMT = 6910.5442 VIRIAL = 7026.3909 VOLUME = 256551.8765
Density = 0.9982
Ewald error estimate: 0.1401E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.001757 0.00(Removed)
NSTEP = 36000 TIME(PS) = 156.000 TEMP(K) = 298.52 PRESS = -26.3
Etot = -62842.5970 EKtot = 15306.5395 EPtot = -78149.1365
BOND = 411.8217 ANGLE = 1117.5201 DIHED = 1415.7104
1-4 NB = 437.9912 1-4 EEL = 3453.3962 VDWAALS = 9679.8654
EELEC = -94980.6905 EHBOND = 0.0000 RESTRAINT = 315.2492
EAMBER (non-restraint) = -78464.3856
EKCMT = 6896.8911 VIRIAL = 7042.2800 VOLUME = 256016.9597
Density = 1.0003
Ewald error estimate: 0.2585E-04
------------------------------------------------------------------------------
NSTEP = 36500 TIME(PS) = 156.500 TEMP(K) = 301.48 PRESS = -12.5
Etot = -62841.2269 EKtot = 15458.4102 EPtot = -78299.6370
BOND = 413.1831 ANGLE = 1105.6093 DIHED = 1410.8915
1-4 NB = 457.8030 1-4 EEL = 3417.0022 VDWAALS = 9861.5286
EELEC = -95286.8510 EHBOND = 0.0000 RESTRAINT = 321.1963
EAMBER (non-restraint) = -78620.8333
EKCMT = 6933.9141 VIRIAL = 7002.8813 VOLUME = 255742.1853
Density = 1.0014
Ewald error estimate: 0.3429E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.003366 0.02(Removed)
NSTEP = 37000 TIME(PS) = 157.000 TEMP(K) = 299.82 PRESS = 48.7
Etot = -62858.5857 EKtot = 15373.3637 EPtot = -78231.9494
BOND = 389.3137 ANGLE = 1093.5426 DIHED = 1435.5588
1-4 NB = 437.4594 1-4 EEL = 3454.8509 VDWAALS = 9763.8137
EELEC = -95124.4619 EHBOND = 0.0000 RESTRAINT = 317.9735
EAMBER (non-restraint) = -78549.9229
EKCMT = 6963.1502 VIRIAL = 6694.9498 VOLUME = 255209.5375
Density = 1.0035
Ewald error estimate: 0.1190E-03
------------------------------------------------------------------------------
NSTEP = 37500 TIME(PS) = 157.500 TEMP(K) = 298.99 PRESS = -36.4
Etot = -62865.8908 EKtot = 15330.8410 EPtot = -78196.7317
BOND = 388.6179 ANGLE = 1094.3381 DIHED = 1417.2831
1-4 NB = 458.6520 1-4 EEL = 3410.4679 VDWAALS = 9677.6879
EELEC = -94958.9635 EHBOND = 0.0000 RESTRAINT = 315.1849
EAMBER (non-restraint) = -78511.9166
EKCMT = 6840.4675 VIRIAL = 7041.4545 VOLUME = 255453.5397
Density = 1.0025
Ewald error estimate: 0.1208E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.003312 0.02(Removed)
NSTEP = 38000 TIME(PS) = 158.000 TEMP(K) = 299.91 PRESS = -50.0
Etot = -62836.6664 EKtot = 15377.8544 EPtot = -78214.5207
BOND = 405.7414 ANGLE = 1160.6974 DIHED = 1421.9419
1-4 NB = 433.2127 1-4 EEL = 3383.8157 VDWAALS = 9845.2486
EELEC = -95189.6034 EHBOND = 0.0000 RESTRAINT = 324.4250
EAMBER (non-restraint) = -78538.9458
EKCMT = 6902.0785 VIRIAL = 7178.8784 VOLUME = 256176.1281
Density = 0.9997
Ewald error estimate: 0.4048E-04
------------------------------------------------------------------------------
NSTEP = 38500 TIME(PS) = 158.500 TEMP(K) = 296.46 PRESS = 57.0
Etot = -62838.1921 EKtot = 15201.2990 EPtot = -78039.4911
BOND = 409.0226 ANGLE = 1116.0761 DIHED = 1397.3177
1-4 NB = 431.0232 1-4 EEL = 3434.1261 VDWAALS = 9875.1355
EELEC = -95018.9321 EHBOND = 0.0000 RESTRAINT = 316.7399
EAMBER (non-restraint) = -78356.2310
EKCMT = 6895.0546 VIRIAL = 6579.2501 VOLUME = 256461.5468
Density = 0.9986
Ewald error estimate: 0.9067E-05
------------------------------------------------------------------------------
check COM velocity, temp: 0.003565 0.02(Removed)
NSTEP = 39000 TIME(PS) = 159.000 TEMP(K) = 299.79 PRESS = -25.9
Etot = -62836.4828 EKtot = 15371.7114 EPtot = -78208.1942
BOND = 386.3910 ANGLE = 1146.7504 DIHED = 1438.7754
1-4 NB = 439.3043 1-4 EEL = 3432.0241 VDWAALS = 9728.4557
EELEC = -95101.3517 EHBOND = 0.0000 RESTRAINT = 321.4566
EAMBER (non-restraint) = -78529.6508
EKCMT = 6931.4682 VIRIAL = 7074.5264 VOLUME = 255988.1753
Density = 1.0004
Ewald error estimate: 0.1156E-03
------------------------------------------------------------------------------
NSTEP = 39500 TIME(PS) = 159.500 TEMP(K) = 299.97 PRESS = 88.3
Etot = -62840.3117 EKtot = 15380.9444 EPtot = -78221.2561
BOND = 403.6733 ANGLE = 1106.5545 DIHED = 1414.6290
1-4 NB = 456.1883 1-4 EEL = 3430.3858 VDWAALS = 9789.7319
EELEC = -95136.9546 EHBOND = 0.0000 RESTRAINT = 314.5359
EAMBER (non-restraint) = -78535.7920
EKCMT = 6958.6845 VIRIAL = 6472.0213 VOLUME = 255342.8973
Density = 1.0029
Ewald error estimate: 0.3046E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.001720 0.00(Removed)
NSTEP = 40000 TIME(PS) = 160.000 TEMP(K) = 298.53 PRESS = -16.0
Etot = -62826.2928 EKtot = 15307.2402 EPtot = -78133.5330
BOND = 397.9615 ANGLE = 1129.7260 DIHED = 1422.9532
1-4 NB = 450.2222 1-4 EEL = 3405.7787 VDWAALS = 9825.9915
EELEC = -95069.2046 EHBOND = 0.0000 RESTRAINT = 303.0384
EAMBER (non-restraint) = -78436.5715
EKCMT = 6924.0838 VIRIAL = 7012.4230 VOLUME = 256073.5477
Density = 1.0001
Ewald error estimate: 0.9295E-04
------------------------------------------------------------------------------
A V E R A G E S O V E R 40000 S T E P S
NSTEP = 40000 TIME(PS) = 160.000 TEMP(K) = 300.24 PRESS = -13.7
Etot = -62660.2834 EKtot = 15395.0727 EPtot = -78055.3560
BOND = 395.9384 ANGLE = 1106.0447 DIHED = 1417.1549
1-4 NB = 444.9742 1-4 EEL = 3428.4524 VDWAALS = 9794.6675
EELEC = -94961.7665 EHBOND = 0.0000 RESTRAINT = 319.1783
EAMBER (non-restraint) = -78374.5343
EKCMT = 6934.5099 VIRIAL = 7015.8141 VOLUME = 258937.1979
Density = 0.9896
Ewald error estimate: 0.6336E-04
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 40000 TIME(PS) = 160.000 TEMP(K) = 1.59 PRESS = 99.0
Etot = 274.2779 EKtot = 81.7028 EPtot = 251.8786
BOND = 15.8161 ANGLE = 21.9277 DIHED = 10.5646
1-4 NB = 7.3627 1-4 EEL = 21.0463 VDWAALS = 94.7523
EELEC = 254.3587 EHBOND = 0.0000 RESTRAINT = 10.8263
EAMBER (non-restraint) = 241.0523
EKCMT = 59.6722 VIRIAL = 575.3798 VOLUME = 6365.1963
Density = 0.0228
Ewald error estimate: 0.4788E-04
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
|>>>>>>>>PROFILE of Average TIMES>>>>>>>>>
| Build the list 781.62 (97.16% of List )
| Other 22.82 ( 2.84% of List )
| List time 804.43 ( 5.68% of Nonbo)
| Short_ene time 7750.48 (97.91% of Direc)
| Other 165.52 ( 2.09% of Direc)
| Direct Ewald time 7916.00 (59.28% of Ewald)
| Adjust Ewald time 90.13 ( 0.67% of Ewald)
| Fill Bspline coeffs 136.84 ( 2.92% of Recip)
| Fill charge grid 223.69 ( 4.77% of Recip)
| Scalar sum 826.19 (17.61% of Recip)
| Grad sum 349.19 ( 7.44% of Recip)
| FFT back comm time 970.98 (40.99% of FFT t)
| Other 1397.71 (59.01% of FFT t)
| FFT time 2368.69 (50.50% of Recip)
| Other 786.10 (16.76% of Recip)
| Recip Ewald time 4690.71 (35.13% of Ewald)
| Force Adjust 564.75 ( 4.23% of Ewald)
| Virial junk 91.77 ( 0.69% of Ewald)
| Ewald time 13353.81 (94.32% of Nonbo)
| Nonbond force 14158.33 (97.96% of Force)
| Bond/Angle/Dihedral 108.40 ( 0.75% of Force)
| FRC Collect time 116.35 ( 0.80% of Force)
| Other 70.62 ( 0.49% of Force)
| Force time 14453.71 (95.41% of Runmd)
| Shake time 86.06 ( 0.57% of Runmd)
| Verlet update time 182.88 ( 1.21% of Runmd)
| Ekcmr time 325.62 ( 2.15% of Runmd)
| CRD distribute time 85.29 ( 0.56% of Runmd)
| Other 14.96 ( 0.10% of Runmd)
| Runmd Time 15148.50 (100.0% of Total)
| Other 1.19 ( 0.01% of Total)
| Total time 15149.79 (100.0% of ALL )
| Number of list builds : 2237
| Highest rstack allocated: 1092501
| Highest istack allocated: 18257
| Job began at 03:53:57.764 on 07/04/2009
| Setup done at 03:53:59.051 on 07/04/2009
| Run done at 08:06:27.925 on 07/04/2009
| wallclock() was called 2284484 times
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Received on Fri Jul 10 2009 - 10:10:45 PDT
