------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/26/2004 at 17:47:29 File Assignments: | MDIN: adna_md5.in | MDOUT: adna_md5.out |INPCRD: adna_md4.rst | PARM: adna_wat.prmtop |RESTRT: adna_md5.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: adna_md5.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: A-DA! 10-mer: 620-820ps MD &cntrl imin = 0, irest = 1, ntx = 7, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 100000, dt = 0.002, ntpr = 250, ntwx = 250, ntwr = 10000 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 21.584 | New format PARM file being parsed. | Version = 1.000 Date = 02/26/04 Time = 10:40:20 NATOM = 11372 NTYPES = 17 NBONH = 10950 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 17850 NRES = 3610 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 34 NUMANG = 59 NPTRA = 39 NATYP = 27 NPHB = 1 IFBOX = 2 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 863100 | Hollerith 71844 | Integer 598146 | Max Pairs 818784 | Max Rstack 368464 | Max Istack 56860 | Total 15659 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 = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 250, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 250, 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 = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 52.871 Box Y = 52.871 Box Z = 52.871 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 54 NFFT2 = 54 NFFT3 = 54 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 620.000 ps Number of triangulated 3-point waters found: 3572 | Atom division among processors: | 0 1421 2843 4265 5687 7109 8531 9953 | 11372 | Running AMBER/MPI version on 8 nodes Sum of charges from parm topology file = 0.00000008 Forcing neutrality... -------------------------------------------------------------------------------- 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 = 0.3338E-14 at 2.509280 | CHECK d/dx switch(x): max rel err = 0.8155E-11 at 2.730040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 535427 | TOTAL SIZE OF NONBOND LIST = 4097964 NSTEP = 250 TIME(PS) = 620.500 TEMP(K) = 304.30 PRESS = 274.6 Etot = -32149.7629 EKtot = 7003.2494 EPtot = -39153.0123 BOND = 153.3232 ANGLE = 352.6872 DIHED = 462.4698 1-4 NB = 166.2836 1-4 EEL = -365.4548 VDWAALS = 4796.6583 EELEC = -44718.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3271.8404 VIRIAL = 2596.6846 VOLUME = 113859.7136 Density = 1.0326 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 621.000 TEMP(K) = 300.09 PRESS = -178.4 Etot = -32209.3388 EKtot = 6906.5004 EPtot = -39115.8392 BOND = 159.0873 ANGLE = 355.6174 DIHED = 475.3013 1-4 NB = 168.4487 1-4 EEL = -357.8223 VDWAALS = 4571.2609 EELEC = -44487.7326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.8651 VIRIAL = 3682.4195 VOLUME = 113866.7667 Density = 1.0325 Ewald error estimate: 0.3980E-04 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 621.500 TEMP(K) = 299.98 PRESS = -268.5 Etot = -32379.8580 EKtot = 6903.8632 EPtot = -39283.7213 BOND = 149.1643 ANGLE = 336.0459 DIHED = 473.5976 1-4 NB = 165.5885 1-4 EEL = -367.9833 VDWAALS = 4721.1553 EELEC = -44761.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3229.4935 VIRIAL = 3889.0469 VOLUME = 113773.4947 Density = 1.0333 Ewald error estimate: 0.7781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002948 0.01(Removed) NSTEP = 1000 TIME(PS) = 622.000 TEMP(K) = 304.13 PRESS = -92.4 Etot = -32299.6264 EKtot = 6999.3742 EPtot = -39299.0006 BOND = 156.0839 ANGLE = 336.4005 DIHED = 456.2399 1-4 NB = 165.1581 1-4 EEL = -338.1395 VDWAALS = 4698.8558 EELEC = -44773.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3273.1505 VIRIAL = 3499.9285 VOLUME = 113630.1717 Density = 1.0346 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 622.500 TEMP(K) = 302.08 PRESS = 181.8 Etot = -32287.4137 EKtot = 6952.2042 EPtot = -39239.6179 BOND = 163.9076 ANGLE = 332.2075 DIHED = 459.8761 1-4 NB = 155.9595 1-4 EEL = -364.6850 VDWAALS = 4774.7212 EELEC = -44761.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.0907 VIRIAL = 2793.2976 VOLUME = 113816.4504 Density = 1.0329 Ewald error estimate: 0.1637E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 623.000 TEMP(K) = 300.26 PRESS = -186.9 Etot = -32393.2611 EKtot = 6910.4687 EPtot = -39303.7297 BOND = 139.6973 ANGLE = 324.1883 DIHED = 452.6928 1-4 NB = 171.5784 1-4 EEL = -351.2994 VDWAALS = 4612.3975 EELEC = -44652.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3197.2517 VIRIAL = 3655.9503 VOLUME = 113639.3607 Density = 1.0346 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 623.500 TEMP(K) = 296.19 PRESS = -231.1 Etot = -32517.1135 EKtot = 6816.7700 EPtot = -39333.8835 BOND = 154.9913 ANGLE = 333.9250 DIHED = 461.0661 1-4 NB = 167.6717 1-4 EEL = -345.9935 VDWAALS = 4641.1435 EELEC = -44746.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3148.7163 VIRIAL = 3715.0833 VOLUME = 113524.4066 Density = 1.0356 Ewald error estimate: 0.1745E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004548 0.03(Removed) NSTEP = 2000 TIME(PS) = 624.000 TEMP(K) = 293.85 PRESS = -113.7 Etot = -32564.9960 EKtot = 6762.9544 EPtot = -39327.9504 BOND = 165.6419 ANGLE = 358.2626 DIHED = 443.6129 1-4 NB = 167.5524 1-4 EEL = -363.9273 VDWAALS = 4671.0518 EELEC = -44770.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.6373 VIRIAL = 3497.8656 VOLUME = 113369.9240 Density = 1.0370 Ewald error estimate: 0.2748E-03 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 624.500 TEMP(K) = 302.65 PRESS = 300.7 Etot = -32392.4975 EKtot = 6965.2905 EPtot = -39357.7879 BOND = 162.4619 ANGLE = 366.0986 DIHED = 454.9501 1-4 NB = 167.9166 1-4 EEL = -364.0190 VDWAALS = 4757.3323 EELEC = -44902.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3260.7779 VIRIAL = 2523.8074 VOLUME = 113492.9152 Density = 1.0359 Ewald error estimate: 0.1205E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 625.000 TEMP(K) = 299.12 PRESS = 207.6 Etot = -32379.9815 EKtot = 6884.0415 EPtot = -39264.0230 BOND = 160.0060 ANGLE = 329.3021 DIHED = 454.1920 1-4 NB = 168.8828 1-4 EEL = -365.1773 VDWAALS = 4834.5880 EELEC = -44845.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3178.9781 VIRIAL = 2670.4071 VOLUME = 113471.3433 Density = 1.0361 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 625.500 TEMP(K) = 296.74 PRESS = 47.0 Etot = -32434.3708 EKtot = 6829.4238 EPtot = -39263.7946 BOND = 158.5850 ANGLE = 331.1730 DIHED = 462.4113 1-4 NB = 169.8260 1-4 EEL = -343.9099 VDWAALS = 4749.6898 EELEC = -44791.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.9904 VIRIAL = 3085.6348 VOLUME = 113634.5140 Density = 1.0346 Ewald error estimate: 0.3011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005265 0.04(Removed) NSTEP = 3000 TIME(PS) = 626.000 TEMP(K) = 300.55 PRESS = -162.9 Etot = -32439.2865 EKtot = 6916.9695 EPtot = -39356.2560 BOND = 155.2224 ANGLE = 331.2253 DIHED = 448.9929 1-4 NB = 169.8695 1-4 EEL = -359.2262 VDWAALS = 4666.6651 EELEC = -44769.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3263.0589 VIRIAL = 3662.9408 VOLUME = 113665.8325 Density = 1.0343 Ewald error estimate: 0.1341E-03 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 626.500 TEMP(K) = 294.40 PRESS = -103.6 Etot = -32467.6652 EKtot = 6775.4473 EPtot = -39243.1125 BOND = 146.7050 ANGLE = 339.9273 DIHED = 446.8021 1-4 NB = 173.0528 1-4 EEL = -355.2129 VDWAALS = 4603.6600 EELEC = -44598.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3239.7846 VIRIAL = 3494.1159 VOLUME = 113658.8276 Density = 1.0344 Ewald error estimate: 0.3214E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 627.000 TEMP(K) = 301.21 PRESS = 146.3 Etot = -32458.5602 EKtot = 6932.3066 EPtot = -39390.8669 BOND = 154.1483 ANGLE = 341.3863 DIHED = 454.7805 1-4 NB = 172.0001 1-4 EEL = -359.6749 VDWAALS = 4896.9992 EELEC = -45050.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3257.3737 VIRIAL = 2898.4773 VOLUME = 113595.2657 Density = 1.0350 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 627.500 TEMP(K) = 294.86 PRESS = -118.4 Etot = -32522.7106 EKtot = 6785.9988 EPtot = -39308.7094 BOND = 153.1243 ANGLE = 350.9831 DIHED = 450.3430 1-4 NB = 170.7574 1-4 EEL = -350.6058 VDWAALS = 4773.6714 EELEC = -44856.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3203.2150 VIRIAL = 3493.5463 VOLUME = 113593.5939 Density = 1.0350 Ewald error estimate: 0.2013E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007013 0.08(Removed) NSTEP = 4000 TIME(PS) = 628.000 TEMP(K) = 296.21 PRESS = -483.3 Etot = -32545.4566 EKtot = 6817.2249 EPtot = -39362.6814 BOND = 156.1330 ANGLE = 339.0389 DIHED = 458.0025 1-4 NB = 165.6662 1-4 EEL = -337.2456 VDWAALS = 4601.5198 EELEC = -44745.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.1187 VIRIAL = 4400.8024 VOLUME = 113533.4080 Density = 1.0355 Ewald error estimate: 0.7104E-04 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 628.500 TEMP(K) = 295.73 PRESS = -12.3 Etot = -32578.4816 EKtot = 6806.0830 EPtot = -39384.5646 BOND = 153.1378 ANGLE = 333.3883 DIHED = 448.3169 1-4 NB = 161.8186 1-4 EEL = -355.9766 VDWAALS = 4761.0004 EELEC = -44886.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3182.3805 VIRIAL = 3212.3851 VOLUME = 113406.6271 Density = 1.0367 Ewald error estimate: 0.2024E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 629.000 TEMP(K) = 297.22 PRESS = -150.0 Etot = -32471.7906 EKtot = 6840.4854 EPtot = -39312.2759 BOND = 141.4650 ANGLE = 349.5084 DIHED = 473.1065 1-4 NB = 164.3860 1-4 EEL = -380.1785 VDWAALS = 4733.5666 EELEC = -44794.1299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.2664 VIRIAL = 3563.1980 VOLUME = 113580.3370 Density = 1.0351 Ewald error estimate: 0.1192E-03 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 629.500 TEMP(K) = 302.80 PRESS = -114.0 Etot = -32401.2906 EKtot = 6968.8143 EPtot = -39370.1049 BOND = 150.0397 ANGLE = 363.1866 DIHED = 447.7980 1-4 NB = 168.3002 1-4 EEL = -349.9604 VDWAALS = 4658.7839 EELEC = -44808.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3254.5295 VIRIAL = 3534.3191 VOLUME = 113713.6792 Density = 1.0339 Ewald error estimate: 0.3450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006487 0.06(Removed) NSTEP = 5000 TIME(PS) = 630.000 TEMP(K) = 297.91 PRESS = -31.0 Etot = -32435.7514 EKtot = 6856.2056 EPtot = -39291.9570 BOND = 151.4991 ANGLE = 324.4396 DIHED = 441.8546 1-4 NB = 167.2344 1-4 EEL = -324.9719 VDWAALS = 4738.9071 EELEC = -44790.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3194.0901 VIRIAL = 3270.3139 VOLUME = 113756.1287 Density = 1.0335 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 630.500 TEMP(K) = 300.21 PRESS = -34.9 Etot = -32351.6801 EKtot = 6909.2017 EPtot = -39260.8818 BOND = 162.3308 ANGLE = 365.4738 DIHED = 444.1919 1-4 NB = 176.4994 1-4 EEL = -365.6577 VDWAALS = 4753.2742 EELEC = -44796.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3182.1520 VIRIAL = 3267.7973 VOLUME = 113675.1113 Density = 1.0342 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 631.000 TEMP(K) = 301.03 PRESS = -439.1 Etot = -32325.6179 EKtot = 6927.9902 EPtot = -39253.6081 BOND = 172.8368 ANGLE = 360.3047 DIHED = 441.8592 1-4 NB = 173.4501 1-4 EEL = -360.0148 VDWAALS = 4661.4981 EELEC = -44703.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3230.2180 VIRIAL = 4307.4239 VOLUME = 113613.8699 Density = 1.0348 Ewald error estimate: 0.5964E-04 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 631.500 TEMP(K) = 300.76 PRESS = -413.0 Etot = -32386.9242 EKtot = 6921.8989 EPtot = -39308.8231 BOND = 157.7726 ANGLE = 340.9221 DIHED = 443.2814 1-4 NB = 168.9616 1-4 EEL = -381.6715 VDWAALS = 4615.5796 EELEC = -44653.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.7891 VIRIAL = 4230.6437 VOLUME = 113467.9789 Density = 1.0361 Ewald error estimate: 0.5972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002590 0.01(Removed) NSTEP = 6000 TIME(PS) = 632.000 TEMP(K) = 302.04 PRESS = 132.1 Etot = -32341.8812 EKtot = 6951.2883 EPtot = -39293.1695 BOND = 152.2627 ANGLE = 330.4326 DIHED = 440.3606 1-4 NB = 162.6454 1-4 EEL = -355.2671 VDWAALS = 4705.9394 EELEC = -44729.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3295.1613 VIRIAL = 2971.5824 VOLUME = 113471.6559 Density = 1.0361 Ewald error estimate: 0.1220E-03 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 632.500 TEMP(K) = 297.84 PRESS = -34.7 Etot = -32462.7696 EKtot = 6854.5962 EPtot = -39317.3658 BOND = 142.2083 ANGLE = 328.7556 DIHED = 455.8909 1-4 NB = 172.4885 1-4 EEL = -353.5781 VDWAALS = 4626.3803 EELEC = -44689.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3242.5282 VIRIAL = 3327.7101 VOLUME = 113532.3502 Density = 1.0355 Ewald error estimate: 0.1304E-03 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 633.000 TEMP(K) = 288.96 PRESS = 234.1 Etot = -32636.5363 EKtot = 6650.3824 EPtot = -39286.9187 BOND = 155.4286 ANGLE = 332.6254 DIHED = 446.8257 1-4 NB = 166.3914 1-4 EEL = -367.3973 VDWAALS = 4815.0426 EELEC = -44835.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3102.3452 VIRIAL = 2528.9762 VOLUME = 113454.2080 Density = 1.0362 Ewald error estimate: 0.1021E-03 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 633.500 TEMP(K) = 301.22 PRESS = 181.2 Etot = -32460.7287 EKtot = 6932.4371 EPtot = -39393.1658 BOND = 156.3861 ANGLE = 329.7778 DIHED = 454.7627 1-4 NB = 174.5480 1-4 EEL = -355.6701 VDWAALS = 4754.9003 EELEC = -44907.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3260.2569 VIRIAL = 2816.4500 VOLUME = 113460.9393 Density = 1.0362 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004619 0.03(Removed) NSTEP = 7000 TIME(PS) = 634.000 TEMP(K) = 296.74 PRESS = 104.6 Etot = -32447.2273 EKtot = 6829.3059 EPtot = -39276.5333 BOND = 160.2167 ANGLE = 343.5630 DIHED = 438.2601 1-4 NB = 160.5678 1-4 EEL = -360.4595 VDWAALS = 4757.6324 EELEC = -44776.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.6143 VIRIAL = 2943.3902 VOLUME = 113420.5454 Density = 1.0366 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 634.500 TEMP(K) = 302.68 PRESS = 253.5 Etot = -32318.5743 EKtot = 6965.9711 EPtot = -39284.5454 BOND = 162.7297 ANGLE = 356.2491 DIHED = 428.7626 1-4 NB = 169.2608 1-4 EEL = -359.2939 VDWAALS = 4704.8047 EELEC = -44747.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3277.9035 VIRIAL = 2656.9648 VOLUME = 113439.0660 Density = 1.0364 Ewald error estimate: 0.1982E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 635.000 TEMP(K) = 301.41 PRESS = -308.2 Etot = -32263.1998 EKtot = 6936.8223 EPtot = -39200.0221 BOND = 172.6038 ANGLE = 360.4707 DIHED = 439.6312 1-4 NB = 170.4605 1-4 EEL = -364.6455 VDWAALS = 4612.2643 EELEC = -44590.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3244.2881 VIRIAL = 3998.8149 VOLUME = 113395.8876 Density = 1.0368 Ewald error estimate: 0.9487E-04 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 635.500 TEMP(K) = 299.55 PRESS = 131.0 Etot = -32396.6089 EKtot = 6893.9836 EPtot = -39290.5924 BOND = 168.4443 ANGLE = 326.5624 DIHED = 460.0804 1-4 NB = 160.1172 1-4 EEL = -379.1176 VDWAALS = 4802.4265 EELEC = -44829.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3197.3248 VIRIAL = 2876.2703 VOLUME = 113471.4190 Density = 1.0361 Ewald error estimate: 0.7520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002447 0.01(Removed) NSTEP = 8000 TIME(PS) = 636.000 TEMP(K) = 302.82 PRESS = 78.7 Etot = -32353.2305 EKtot = 6969.2762 EPtot = -39322.5066 BOND = 150.4939 ANGLE = 337.2030 DIHED = 448.6350 1-4 NB = 171.0264 1-4 EEL = -359.6007 VDWAALS = 4722.6442 EELEC = -44792.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3280.3062 VIRIAL = 3087.6225 VOLUME = 113420.7473 Density = 1.0366 Ewald error estimate: 0.9758E-04 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 636.500 TEMP(K) = 298.44 PRESS = 68.6 Etot = -32364.8836 EKtot = 6868.4708 EPtot = -39233.3544 BOND = 136.9260 ANGLE = 350.9861 DIHED = 455.0713 1-4 NB = 171.3887 1-4 EEL = -373.5911 VDWAALS = 4692.7277 EELEC = -44666.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.7544 VIRIAL = 3052.4534 VOLUME = 113549.3230 Density = 1.0354 Ewald error estimate: 0.2916E-03 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 637.000 TEMP(K) = 299.80 PRESS = 102.4 Etot = -32243.8366 EKtot = 6899.7609 EPtot = -39143.5974 BOND = 166.5639 ANGLE = 374.4495 DIHED = 469.1820 1-4 NB = 172.8506 1-4 EEL = -370.7202 VDWAALS = 4807.6433 EELEC = -44763.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.9114 VIRIAL = 2980.6627 VOLUME = 113652.2725 Density = 1.0344 Ewald error estimate: 0.2392E-03 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 637.500 TEMP(K) = 298.49 PRESS = -4.8 Etot = -32508.5157 EKtot = 6869.7431 EPtot = -39378.2588 BOND = 166.9074 ANGLE = 358.6554 DIHED = 436.3516 1-4 NB = 177.5833 1-4 EEL = -366.7948 VDWAALS = 4684.4563 EELEC = -44835.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3177.7872 VIRIAL = 3189.4701 VOLUME = 113812.9612 Density = 1.0330 Ewald error estimate: 0.4024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004376 0.03(Removed) NSTEP = 9000 TIME(PS) = 638.000 TEMP(K) = 297.67 PRESS = 40.1 Etot = -32471.0890 EKtot = 6850.6803 EPtot = -39321.7693 BOND = 188.9245 ANGLE = 336.8401 DIHED = 438.6053 1-4 NB = 162.3975 1-4 EEL = -374.0598 VDWAALS = 4733.9491 EELEC = -44808.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3167.2670 VIRIAL = 3068.8289 VOLUME = 113811.4403 Density = 1.0330 Ewald error estimate: 0.1921E-03 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 638.500 TEMP(K) = 300.38 PRESS = -86.1 Etot = -32391.8682 EKtot = 6913.1606 EPtot = -39305.0289 BOND = 146.9610 ANGLE = 327.4651 DIHED = 448.8762 1-4 NB = 180.3469 1-4 EEL = -359.8470 VDWAALS = 4720.1925 EELEC = -44769.0236 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.9265 VIRIAL = 3452.0532 VOLUME = 113608.3488 Density = 1.0348 Ewald error estimate: 0.1494E-03 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 639.000 TEMP(K) = 297.66 PRESS = -312.8 Etot = -32509.0968 EKtot = 6850.5799 EPtot = -39359.6767 BOND = 147.4563 ANGLE = 325.1417 DIHED = 462.6468 1-4 NB = 177.9151 1-4 EEL = -358.8369 VDWAALS = 4588.0548 EELEC = -44702.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3227.3462 VIRIAL = 3995.0496 VOLUME = 113684.5403 Density = 1.0341 Ewald error estimate: 0.9036E-04 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 639.500 TEMP(K) = 301.49 PRESS = 375.3 Etot = -32393.7645 EKtot = 6938.7564 EPtot = -39332.5209 BOND = 160.3353 ANGLE = 326.3848 DIHED = 458.7678 1-4 NB = 169.9396 1-4 EEL = -364.4345 VDWAALS = 4852.6385 EELEC = -44936.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3251.0447 VIRIAL = 2330.3568 VOLUME = 113627.5769 Density = 1.0347 Ewald error estimate: 0.3445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002597 0.01(Removed) NSTEP = 10000 TIME(PS) = 640.000 TEMP(K) = 302.33 PRESS = -140.9 Etot = -32290.1083 EKtot = 6958.1264 EPtot = -39248.2347 BOND = 137.7715 ANGLE = 340.7531 DIHED = 447.1630 1-4 NB = 176.0575 1-4 EEL = -363.3058 VDWAALS = 4663.5960 EELEC = -44650.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3274.6519 VIRIAL = 3620.5972 VOLUME = 113697.3172 Density = 1.0340 Ewald error estimate: 0.2364E-03 ------------------------------------------------------------------------------ NSTEP = 10250 TIME(PS) = 640.500 TEMP(K) = 300.61 PRESS = 265.0 Etot = -32219.0260 EKtot = 6918.5327 EPtot = -39137.5587 BOND = 165.9224 ANGLE = 337.5297 DIHED = 436.4666 1-4 NB = 164.4296 1-4 EEL = -363.8204 VDWAALS = 4654.8959 EELEC = -44532.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3315.5716 VIRIAL = 2664.9101 VOLUME = 113702.8643 Density = 1.0340 Ewald error estimate: 0.1378E-03 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 641.000 TEMP(K) = 297.89 PRESS = -25.6 Etot = -32170.7678 EKtot = 6855.9302 EPtot = -39026.6980 BOND = 153.8663 ANGLE = 344.3768 DIHED = 449.5102 1-4 NB = 175.0760 1-4 EEL = -352.9334 VDWAALS = 4531.2752 EELEC = -44327.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3179.8759 VIRIAL = 3242.7142 VOLUME = 113730.8127 Density = 1.0337 Ewald error estimate: 0.4266E-03 ------------------------------------------------------------------------------ NSTEP = 10750 TIME(PS) = 641.500 TEMP(K) = 301.28 PRESS = 159.9 Etot = -32336.6970 EKtot = 6933.8206 EPtot = -39270.5176 BOND = 153.5112 ANGLE = 337.3431 DIHED = 439.5690 1-4 NB = 169.4361 1-4 EEL = -335.5595 VDWAALS = 4693.3650 EELEC = -44728.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3201.6996 VIRIAL = 2808.8783 VOLUME = 113748.4507 Density = 1.0336 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005102 0.04(Removed) NSTEP = 11000 TIME(PS) = 642.000 TEMP(K) = 293.80 PRESS = -32.4 Etot = -32432.9112 EKtot = 6761.8150 EPtot = -39194.7261 BOND = 151.3681 ANGLE = 353.8257 DIHED = 453.0918 1-4 NB = 163.7013 1-4 EEL = -370.5724 VDWAALS = 4743.3534 EELEC = -44689.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3189.0150 VIRIAL = 3268.6670 VOLUME = 113804.5387 Density = 1.0331 Ewald error estimate: 0.1735E-03 ------------------------------------------------------------------------------ NSTEP = 11250 TIME(PS) = 642.500 TEMP(K) = 301.43 PRESS = -15.3 Etot = -32346.5546 EKtot = 6937.3126 EPtot = -39283.8671 BOND = 156.6631 ANGLE = 339.5565 DIHED = 452.7278 1-4 NB = 175.0037 1-4 EEL = -349.7492 VDWAALS = 4753.8916 EELEC = -44811.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.9463 VIRIAL = 3281.5387 VOLUME = 113823.2475 Density = 1.0329 Ewald error estimate: 0.2830E-03 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 643.000 TEMP(K) = 302.61 PRESS = -435.1 Etot = -32363.9434 EKtot = 6964.5252 EPtot = -39328.4687 BOND = 156.1134 ANGLE = 314.3700 DIHED = 459.6272 1-4 NB = 174.7549 1-4 EEL = -363.4509 VDWAALS = 4607.8382 EELEC = -44677.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3284.2759 VIRIAL = 4353.2617 VOLUME = 113786.1617 Density = 1.0332 Ewald error estimate: 0.1268E-03 ------------------------------------------------------------------------------ NSTEP = 11750 TIME(PS) = 643.500 TEMP(K) = 296.45 PRESS = -190.8 Etot = -32390.1918 EKtot = 6822.7942 EPtot = -39212.9861 BOND = 161.7022 ANGLE = 347.5231 DIHED = 454.4382 1-4 NB = 166.1753 1-4 EEL = -362.5196 VDWAALS = 4679.3244 EELEC = -44659.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.3686 VIRIAL = 3648.9922 VOLUME = 113751.8105 Density = 1.0335 Ewald error estimate: 0.1374E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005964 0.05(Removed) NSTEP = 12000 TIME(PS) = 644.000 TEMP(K) = 297.97 PRESS = -10.4 Etot = -32398.5684 EKtot = 6857.7432 EPtot = -39256.3116 BOND = 162.8151 ANGLE = 346.3921 DIHED = 465.0665 1-4 NB = 165.4860 1-4 EEL = -363.7899 VDWAALS = 4759.9180 EELEC = -44792.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3160.5755 VIRIAL = 3186.1974 VOLUME = 113784.8292 Density = 1.0332 Ewald error estimate: 0.2955E-03 ------------------------------------------------------------------------------ NSTEP = 12250 TIME(PS) = 644.500 TEMP(K) = 300.92 PRESS = -43.4 Etot = -32356.2934 EKtot = 6925.5647 EPtot = -39281.8581 BOND = 165.0063 ANGLE = 338.8979 DIHED = 449.4343 1-4 NB = 168.9888 1-4 EEL = -363.6330 VDWAALS = 4789.9554 EELEC = -44830.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.5096 VIRIAL = 3306.0912 VOLUME = 113827.1318 Density = 1.0329 Ewald error estimate: 0.5358E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 645.000 TEMP(K) = 305.21 PRESS = 25.8 Etot = -32306.7777 EKtot = 7024.2394 EPtot = -39331.0171 BOND = 144.6261 ANGLE = 385.7648 DIHED = 453.6006 1-4 NB = 176.3546 1-4 EEL = -367.8315 VDWAALS = 4768.8475 EELEC = -44892.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.2964 VIRIAL = 3157.0051 VOLUME = 113799.2406 Density = 1.0331 Ewald error estimate: 0.6130E-04 ------------------------------------------------------------------------------ NSTEP = 12750 TIME(PS) = 645.500 TEMP(K) = 303.07 PRESS = 69.9 Etot = -32190.2823 EKtot = 6974.9799 EPtot = -39165.2622 BOND = 153.0884 ANGLE = 353.3344 DIHED = 446.8788 1-4 NB = 161.7030 1-4 EEL = -394.9678 VDWAALS = 4750.3782 EELEC = -44635.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3269.3789 VIRIAL = 3097.5707 VOLUME = 113889.0561 Density = 1.0323 Ewald error estimate: 0.5742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006658 0.07(Removed) NSTEP = 13000 TIME(PS) = 646.000 TEMP(K) = 303.11 PRESS = 67.7 Etot = -32051.4707 EKtot = 6975.8670 EPtot = -39027.3377 BOND = 144.8085 ANGLE = 365.0273 DIHED = 466.2413 1-4 NB = 167.6449 1-4 EEL = -356.8669 VDWAALS = 4581.6138 EELEC = -44395.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3292.3419 VIRIAL = 3125.7126 VOLUME = 113958.2551 Density = 1.0317 Ewald error estimate: 0.7858E-04 ------------------------------------------------------------------------------ NSTEP = 13250 TIME(PS) = 646.500 TEMP(K) = 302.77 PRESS = -280.2 Etot = -32229.7819 EKtot = 6968.1812 EPtot = -39197.9630 BOND = 147.5420 ANGLE = 340.9516 DIHED = 451.9889 1-4 NB = 164.7136 1-4 EEL = -342.9658 VDWAALS = 4664.3667 EELEC = -44624.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.7719 VIRIAL = 3911.1990 VOLUME = 113953.4638 Density = 1.0317 Ewald error estimate: 0.2965E-03 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 647.000 TEMP(K) = 300.80 PRESS = -95.8 Etot = -32142.5243 EKtot = 6922.8438 EPtot = -39065.3681 BOND = 155.5156 ANGLE = 328.6227 DIHED = 455.3558 1-4 NB = 164.8877 1-4 EEL = -339.8086 VDWAALS = 4573.2371 EELEC = -44403.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.0153 VIRIAL = 3469.9439 VOLUME = 114074.1298 Density = 1.0306 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ NSTEP = 13750 TIME(PS) = 647.500 TEMP(K) = 300.30 PRESS = -138.3 Etot = -32191.1640 EKtot = 6911.3077 EPtot = -39102.4717 BOND = 142.4109 ANGLE = 346.8520 DIHED = 448.0458 1-4 NB = 167.1789 1-4 EEL = -345.5893 VDWAALS = 4643.8111 EELEC = -44505.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3265.3460 VIRIAL = 3605.9673 VOLUME = 114058.8252 Density = 1.0308 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005023 0.04(Removed) NSTEP = 14000 TIME(PS) = 648.000 TEMP(K) = 300.73 PRESS = -9.8 Etot = -32209.9673 EKtot = 6921.2329 EPtot = -39131.2002 BOND = 156.1225 ANGLE = 321.3524 DIHED = 453.8750 1-4 NB = 170.1877 1-4 EEL = -355.4337 VDWAALS = 4712.8576 EELEC = -44590.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.2742 VIRIAL = 3270.4439 VOLUME = 114152.4697 Density = 1.0299 Ewald error estimate: 0.9346E-05 ------------------------------------------------------------------------------ NSTEP = 14250 TIME(PS) = 648.500 TEMP(K) = 299.66 PRESS = 319.6 Etot = -32115.1795 EKtot = 6896.5808 EPtot = -39011.7603 BOND = 151.3026 ANGLE = 324.4826 DIHED = 454.7445 1-4 NB = 171.7612 1-4 EEL = -349.9975 VDWAALS = 4803.1180 EELEC = -44567.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3245.2243 VIRIAL = 2456.4716 VOLUME = 114303.4317 Density = 1.0285 Ewald error estimate: 0.1560E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 649.000 TEMP(K) = 301.89 PRESS = -29.6 Etot = -32204.4219 EKtot = 6947.8141 EPtot = -39152.2360 BOND = 158.4960 ANGLE = 331.2562 DIHED = 457.9626 1-4 NB = 166.6362 1-4 EEL = -377.2602 VDWAALS = 4671.5022 EELEC = -44560.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3261.5599 VIRIAL = 3334.5214 VOLUME = 114179.3229 Density = 1.0297 Ewald error estimate: 0.4160E-04 ------------------------------------------------------------------------------ NSTEP = 14750 TIME(PS) = 649.500 TEMP(K) = 302.64 PRESS = -471.6 Etot = -32221.9130 EKtot = 6965.1409 EPtot = -39187.0539 BOND = 160.5078 ANGLE = 343.5034 DIHED = 466.5631 1-4 NB = 164.3938 1-4 EEL = -385.1589 VDWAALS = 4542.7629 EELEC = -44479.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3212.1498 VIRIAL = 4372.9416 VOLUME = 114005.1351 Density = 1.0312 Ewald error estimate: 0.1099E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005562 0.05(Removed) NSTEP = 15000 TIME(PS) = 650.000 TEMP(K) = 303.45 PRESS = 57.6 Etot = -32060.2602 EKtot = 6983.7543 EPtot = -39044.0145 BOND = 165.1230 ANGLE = 349.3339 DIHED = 451.5848 1-4 NB = 159.7322 1-4 EEL = -325.7547 VDWAALS = 4691.6722 EELEC = -44535.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.8605 VIRIAL = 3078.3079 VOLUME = 113872.6013 Density = 1.0324 Ewald error estimate: 0.1120E-03 ------------------------------------------------------------------------------ NSTEP = 15250 TIME(PS) = 650.500 TEMP(K) = 300.18 PRESS = 397.3 Etot = -32069.2452 EKtot = 6908.4426 EPtot = -38977.6878 BOND = 155.1602 ANGLE = 323.6868 DIHED = 457.0278 1-4 NB = 167.9210 1-4 EEL = -354.5476 VDWAALS = 4727.6585 EELEC = -44454.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3280.4308 VIRIAL = 2304.2430 VOLUME = 113802.5562 Density = 1.0331 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 651.000 TEMP(K) = 303.00 PRESS = 220.3 Etot = -32097.6663 EKtot = 6973.3986 EPtot = -39071.0650 BOND = 159.1620 ANGLE = 343.8910 DIHED = 451.6367 1-4 NB = 170.1520 1-4 EEL = -337.2873 VDWAALS = 4726.9471 EELEC = -44585.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3269.9814 VIRIAL = 2728.5594 VOLUME = 113850.1593 Density = 1.0326 Ewald error estimate: 0.1894E-03 ------------------------------------------------------------------------------ NSTEP = 15750 TIME(PS) = 651.500 TEMP(K) = 301.81 PRESS = 34.7 Etot = -32131.4165 EKtot = 6946.0421 EPtot = -39077.4586 BOND = 174.3512 ANGLE = 328.9704 DIHED = 460.4397 1-4 NB = 168.9110 1-4 EEL = -339.9977 VDWAALS = 4606.0132 EELEC = -44476.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3264.8787 VIRIAL = 3179.5517 VOLUME = 113898.0788 Density = 1.0322 Ewald error estimate: 0.1591E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004235 0.03(Removed) NSTEP = 16000 TIME(PS) = 652.000 TEMP(K) = 304.75 PRESS = -98.6 Etot = -32046.0902 EKtot = 7013.8313 EPtot = -39059.9216 BOND = 154.6097 ANGLE = 369.3182 DIHED = 456.9035 1-4 NB = 168.2812 1-4 EEL = -350.9945 VDWAALS = 4630.5641 EELEC = -44488.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3279.6379 VIRIAL = 3522.1651 VOLUME = 113962.4247 Density = 1.0316 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ NSTEP = 16250 TIME(PS) = 652.500 TEMP(K) = 302.39 PRESS = -121.1 Etot = -32090.3644 EKtot = 6959.4135 EPtot = -39049.7778 BOND = 157.4417 ANGLE = 344.6004 DIHED = 462.7327 1-4 NB = 169.8211 1-4 EEL = -314.4687 VDWAALS = 4606.6668 EELEC = -44476.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.7248 VIRIAL = 3529.8263 VOLUME = 114049.2968 Density = 1.0308 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 653.000 TEMP(K) = 304.35 PRESS = 107.5 Etot = -32076.5032 EKtot = 7004.4550 EPtot = -39080.9582 BOND = 154.0566 ANGLE = 350.2001 DIHED = 446.6246 1-4 NB = 170.6964 1-4 EEL = -347.4069 VDWAALS = 4644.9219 EELEC = -44500.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3326.0696 VIRIAL = 3061.2147 VOLUME = 114099.7133 Density = 1.0304 Ewald error estimate: 0.9673E-04 ------------------------------------------------------------------------------ NSTEP = 16750 TIME(PS) = 653.500 TEMP(K) = 301.94 PRESS = -442.4 Etot = -32132.8351 EKtot = 6948.9855 EPtot = -39081.8206 BOND = 134.1392 ANGLE = 344.3552 DIHED = 453.8397 1-4 NB = 172.7134 1-4 EEL = -324.2786 VDWAALS = 4540.2226 EELEC = -44402.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3253.9979 VIRIAL = 4343.2912 VOLUME = 114047.8879 Density = 1.0309 Ewald error estimate: 0.3003E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002484 0.01(Removed) NSTEP = 17000 TIME(PS) = 654.000 TEMP(K) = 301.22 PRESS = 341.6 Etot = -32097.9596 EKtot = 6932.4156 EPtot = -39030.3752 BOND = 145.4378 ANGLE = 341.8170 DIHED = 446.4427 1-4 NB = 167.0130 1-4 EEL = -347.9676 VDWAALS = 4805.4781 EELEC = -44588.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3227.6460 VIRIAL = 2386.9069 VOLUME = 113997.6991 Density = 1.0313 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ NSTEP = 17250 TIME(PS) = 654.500 TEMP(K) = 304.29 PRESS = -319.1 Etot = -32125.4576 EKtot = 7003.0697 EPtot = -39128.5272 BOND = 160.1648 ANGLE = 335.4606 DIHED = 446.2529 1-4 NB = 173.1300 1-4 EEL = -348.7789 VDWAALS = 4606.8839 EELEC = -44501.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3290.4807 VIRIAL = 4076.2264 VOLUME = 114058.8559 Density = 1.0308 Ewald error estimate: 0.1927E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 655.000 TEMP(K) = 303.02 PRESS = 192.1 Etot = -32120.6034 EKtot = 6973.8634 EPtot = -39094.4668 BOND = 171.8491 ANGLE = 340.5850 DIHED = 438.8333 1-4 NB = 173.7898 1-4 EEL = -351.3612 VDWAALS = 4847.1281 EELEC = -44715.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3210.8435 VIRIAL = 2737.4643 VOLUME = 114159.6293 Density = 1.0298 Ewald error estimate: 0.1199E-03 ------------------------------------------------------------------------------ NSTEP = 17750 TIME(PS) = 655.500 TEMP(K) = 296.75 PRESS = 258.9 Etot = -32295.6132 EKtot = 6829.5422 EPtot = -39125.1553 BOND = 154.2536 ANGLE = 368.0777 DIHED = 449.2777 1-4 NB = 173.2780 1-4 EEL = -354.9900 VDWAALS = 4718.3664 EELEC = -44633.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3276.8621 VIRIAL = 2637.5985 VOLUME = 114376.1506 Density = 1.0279 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004180 0.03(Removed) NSTEP = 18000 TIME(PS) = 656.000 TEMP(K) = 303.01 PRESS = -135.3 Etot = -32294.5421 EKtot = 6973.5693 EPtot = -39268.1114 BOND = 159.4686 ANGLE = 340.7077 DIHED = 460.6610 1-4 NB = 173.0932 1-4 EEL = -352.9962 VDWAALS = 4758.3217 EELEC = -44807.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3265.9725 VIRIAL = 3599.8944 VOLUME = 114329.5576 Density = 1.0283 Ewald error estimate: 0.1355E-03 ------------------------------------------------------------------------------ NSTEP = 18250 TIME(PS) = 656.500 TEMP(K) = 298.10 PRESS = -394.6 Etot = -32338.2915 EKtot = 6860.5773 EPtot = -39198.8688 BOND = 160.7693 ANGLE = 339.7486 DIHED = 430.4400 1-4 NB = 166.6111 1-4 EEL = -369.5126 VDWAALS = 4533.9194 EELEC = -44460.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3150.2663 VIRIAL = 4123.2158 VOLUME = 114187.9849 Density = 1.0296 Ewald error estimate: 0.1389E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 657.000 TEMP(K) = 298.03 PRESS = -417.4 Etot = -32445.6725 EKtot = 6858.9659 EPtot = -39304.6384 BOND = 153.4082 ANGLE = 362.8363 DIHED = 452.6603 1-4 NB = 169.9142 1-4 EEL = -379.7220 VDWAALS = 4612.4677 EELEC = -44676.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.3405 VIRIAL = 4259.1480 VOLUME = 114035.7019 Density = 1.0310 Ewald error estimate: 0.2018E-03 ------------------------------------------------------------------------------ NSTEP = 18750 TIME(PS) = 657.500 TEMP(K) = 295.98 PRESS = -14.1 Etot = -32371.1109 EKtot = 6811.8974 EPtot = -39183.0084 BOND = 156.2073 ANGLE = 323.6234 DIHED = 450.6734 1-4 NB = 172.7298 1-4 EEL = -351.9729 VDWAALS = 4651.1697 EELEC = -44585.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3136.7437 VIRIAL = 3171.5697 VOLUME = 114026.6279 Density = 1.0310 Ewald error estimate: 0.6987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005629 0.05(Removed) NSTEP = 19000 TIME(PS) = 658.000 TEMP(K) = 300.23 PRESS = 130.6 Etot = -32289.3757 EKtot = 6909.5811 EPtot = -39198.9567 BOND = 145.1928 ANGLE = 341.6978 DIHED = 460.1872 1-4 NB = 174.0078 1-4 EEL = -377.3025 VDWAALS = 4720.3796 EELEC = -44663.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3233.2964 VIRIAL = 2911.8742 VOLUME = 113955.1707 Density = 1.0317 Ewald error estimate: 0.1138E-03 ------------------------------------------------------------------------------ NSTEP = 19250 TIME(PS) = 658.500 TEMP(K) = 299.25 PRESS = 13.3 Etot = -32329.6962 EKtot = 6887.2278 EPtot = -39216.9240 BOND = 163.1762 ANGLE = 374.1089 DIHED = 446.6232 1-4 NB = 170.9842 1-4 EEL = -355.4219 VDWAALS = 4836.3804 EELEC = -44852.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.1364 VIRIAL = 3188.4949 VOLUME = 114090.8280 Density = 1.0305 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 659.000 TEMP(K) = 301.20 PRESS = -232.0 Etot = -32340.2630 EKtot = 6932.0062 EPtot = -39272.2691 BOND = 151.9600 ANGLE = 359.1092 DIHED = 452.0653 1-4 NB = 171.9654 1-4 EEL = -366.0496 VDWAALS = 4672.7686 EELEC = -44714.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.5510 VIRIAL = 3805.8554 VOLUME = 114056.1723 Density = 1.0308 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ NSTEP = 19750 TIME(PS) = 659.500 TEMP(K) = 300.04 PRESS = -210.9 Etot = -32305.2281 EKtot = 6905.2731 EPtot = -39210.5013 BOND = 155.6167 ANGLE = 333.4104 DIHED = 454.3410 1-4 NB = 174.8975 1-4 EEL = -369.0308 VDWAALS = 4647.1350 EELEC = -44606.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3225.9574 VIRIAL = 3744.9596 VOLUME = 113968.2707 Density = 1.0316 Ewald error estimate: 0.4528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005475 0.05(Removed) NSTEP = 20000 TIME(PS) = 660.000 TEMP(K) = 301.71 PRESS = -231.8 Etot = -32325.6266 EKtot = 6943.7049 EPtot = -39269.3316 BOND = 161.6792 ANGLE = 328.7289 DIHED = 463.3610 1-4 NB = 172.5080 1-4 EEL = -328.4489 VDWAALS = 4626.0635 EELEC = -44693.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.2717 VIRIAL = 3804.0712 VOLUME = 113848.2707 Density = 1.0327 Ewald error estimate: 0.1986E-05 ------------------------------------------------------------------------------ NSTEP = 20250 TIME(PS) = 660.500 TEMP(K) = 304.09 PRESS = 84.3 Etot = -32434.3617 EKtot = 6998.5444 EPtot = -39432.9061 BOND = 143.5307 ANGLE = 344.5099 DIHED = 449.9311 1-4 NB = 166.9043 1-4 EEL = -353.1172 VDWAALS = 4827.3513 EELEC = -45012.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3249.6654 VIRIAL = 3042.5798 VOLUME = 113774.6735 Density = 1.0333 Ewald error estimate: 0.7543E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 661.000 TEMP(K) = 300.22 PRESS = -173.1 Etot = -32315.9229 EKtot = 6909.4581 EPtot = -39225.3810 BOND = 158.0714 ANGLE = 361.5005 DIHED = 449.5885 1-4 NB = 160.9570 1-4 EEL = -341.8402 VDWAALS = 4671.0222 EELEC = -44684.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3256.0499 VIRIAL = 3681.0562 VOLUME = 113701.2911 Density = 1.0340 Ewald error estimate: 0.1987E-03 ------------------------------------------------------------------------------ NSTEP = 20750 TIME(PS) = 661.500 TEMP(K) = 299.11 PRESS = 100.4 Etot = -32347.0677 EKtot = 6883.9387 EPtot = -39231.0065 BOND = 159.1143 ANGLE = 366.3511 DIHED = 439.5080 1-4 NB = 170.1020 1-4 EEL = -349.6167 VDWAALS = 4825.4094 EELEC = -44841.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.6689 VIRIAL = 2963.4112 VOLUME = 113651.1890 Density = 1.0345 Ewald error estimate: 0.9743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002769 0.01(Removed) NSTEP = 21000 TIME(PS) = 662.000 TEMP(K) = 302.56 PRESS = -395.3 Etot = -32469.6663 EKtot = 6963.3844 EPtot = -39433.0508 BOND = 164.2095 ANGLE = 341.5369 DIHED = 447.7057 1-4 NB = 157.2715 1-4 EEL = -332.1011 VDWAALS = 4590.1132 EELEC = -44801.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3287.4610 VIRIAL = 4257.9699 VOLUME = 113700.4034 Density = 1.0340 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 21250 TIME(PS) = 662.500 TEMP(K) = 293.43 PRESS = -153.1 Etot = -32599.9554 EKtot = 6753.2569 EPtot = -39353.2123 BOND = 169.0102 ANGLE = 386.8639 DIHED = 452.5023 1-4 NB = 158.5297 1-4 EEL = -335.0505 VDWAALS = 4718.1082 EELEC = -44903.1761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3186.6224 VIRIAL = 3562.4494 VOLUME = 113719.0922 Density = 1.0338 Ewald error estimate: 0.1416E-03 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 663.000 TEMP(K) = 298.85 PRESS = -140.7 Etot = -32476.3832 EKtot = 6877.9381 EPtot = -39354.3214 BOND = 163.9007 ANGLE = 331.3263 DIHED = 460.4662 1-4 NB = 167.4242 1-4 EEL = -345.2017 VDWAALS = 4781.0035 EELEC = -44913.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3190.2910 VIRIAL = 3536.1372 VOLUME = 113809.0845 Density = 1.0330 Ewald error estimate: 0.3579E-04 ------------------------------------------------------------------------------ NSTEP = 21750 TIME(PS) = 663.500 TEMP(K) = 299.34 PRESS = -454.0 Etot = -32483.9008 EKtot = 6889.2806 EPtot = -39373.1814 BOND = 158.2449 ANGLE = 343.1830 DIHED = 441.3667 1-4 NB = 171.2813 1-4 EEL = -343.5100 VDWAALS = 4713.6247 EELEC = -44857.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.4204 VIRIAL = 4348.2471 VOLUME = 113633.4367 Density = 1.0346 Ewald error estimate: 0.1794E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000757 0.00(Removed) NSTEP = 22000 TIME(PS) = 664.000 TEMP(K) = 299.36 PRESS = 149.4 Etot = -32518.2907 EKtot = 6889.7565 EPtot = -39408.0472 BOND = 147.7715 ANGLE = 342.7084 DIHED = 447.2732 1-4 NB = 168.8689 1-4 EEL = -368.7092 VDWAALS = 4777.8716 EELEC = -44923.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.0870 VIRIAL = 2840.1041 VOLUME = 113448.5995 Density = 1.0363 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ NSTEP = 22250 TIME(PS) = 664.500 TEMP(K) = 296.91 PRESS = -96.0 Etot = -32509.5276 EKtot = 6833.2977 EPtot = -39342.8253 BOND = 153.5460 ANGLE = 354.4962 DIHED = 454.8983 1-4 NB = 168.7915 1-4 EEL = -332.4989 VDWAALS = 4790.9156 EELEC = -44932.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3179.9909 VIRIAL = 3415.0667 VOLUME = 113468.4200 Density = 1.0361 Ewald error estimate: 0.1087E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 665.000 TEMP(K) = 297.91 PRESS = -323.5 Etot = -32464.8950 EKtot = 6856.2022 EPtot = -39321.0972 BOND = 130.1158 ANGLE = 351.3172 DIHED = 454.8543 1-4 NB = 169.0316 1-4 EEL = -353.2628 VDWAALS = 4670.2178 EELEC = -44743.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3227.5395 VIRIAL = 4020.0811 VOLUME = 113465.8102 Density = 1.0361 Ewald error estimate: 0.1530E-03 ------------------------------------------------------------------------------ NSTEP = 22750 TIME(PS) = 665.500 TEMP(K) = 297.34 PRESS = 357.5 Etot = -32351.5069 EKtot = 6843.1316 EPtot = -39194.6386 BOND = 153.6085 ANGLE = 347.8250 DIHED = 445.3373 1-4 NB = 171.9897 1-4 EEL = -349.7731 VDWAALS = 4786.0859 EELEC = -44749.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.3150 VIRIAL = 2344.4306 VOLUME = 113464.8972 Density = 1.0361 Ewald error estimate: 0.1118E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002558 0.01(Removed) NSTEP = 23000 TIME(PS) = 666.000 TEMP(K) = 300.67 PRESS = 250.4 Etot = -32364.2609 EKtot = 6919.8945 EPtot = -39284.1554 BOND = 152.9160 ANGLE = 358.1744 DIHED = 451.3976 1-4 NB = 166.0519 1-4 EEL = -359.3096 VDWAALS = 4834.4361 EELEC = -44887.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.3441 VIRIAL = 2626.8836 VOLUME = 113656.1215 Density = 1.0344 Ewald error estimate: 0.2193E-04 ------------------------------------------------------------------------------ NSTEP = 23250 TIME(PS) = 666.500 TEMP(K) = 297.99 PRESS = -275.8 Etot = -32350.1913 EKtot = 6858.2415 EPtot = -39208.4327 BOND = 143.4965 ANGLE = 354.0328 DIHED = 451.3950 1-4 NB = 176.9890 1-4 EEL = -343.5678 VDWAALS = 4615.8572 EELEC = -44606.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.7301 VIRIAL = 3856.9221 VOLUME = 113560.6990 Density = 1.0353 Ewald error estimate: 0.2892E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 667.000 TEMP(K) = 300.61 PRESS = -326.8 Etot = -32446.4811 EKtot = 6918.4498 EPtot = -39364.9309 BOND = 145.8119 ANGLE = 365.5852 DIHED = 447.0538 1-4 NB = 167.7199 1-4 EEL = -360.7590 VDWAALS = 4666.5245 EELEC = -44796.8674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3230.2261 VIRIAL = 4031.0994 VOLUME = 113517.7254 Density = 1.0357 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ NSTEP = 23750 TIME(PS) = 667.500 TEMP(K) = 296.54 PRESS = -19.9 Etot = -32405.8183 EKtot = 6824.8354 EPtot = -39230.6537 BOND = 155.9108 ANGLE = 352.1598 DIHED = 461.4954 1-4 NB = 162.4753 1-4 EEL = -343.7357 VDWAALS = 4668.8847 EELEC = -44687.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.0340 VIRIAL = 3243.8286 VOLUME = 113483.5712 Density = 1.0360 Ewald error estimate: 0.2726E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006517 0.07(Removed) NSTEP = 24000 TIME(PS) = 668.000 TEMP(K) = 298.72 PRESS = -74.1 Etot = -32412.8841 EKtot = 6874.8765 EPtot = -39287.7607 BOND = 150.3165 ANGLE = 344.9067 DIHED = 452.2438 1-4 NB = 168.0661 1-4 EEL = -341.6939 VDWAALS = 4627.3909 EELEC = -44688.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3196.0041 VIRIAL = 3377.7427 VOLUME = 113574.6787 Density = 1.0351 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ NSTEP = 24250 TIME(PS) = 668.500 TEMP(K) = 299.96 PRESS = -140.8 Etot = -32352.4868 EKtot = 6903.4889 EPtot = -39255.9757 BOND = 143.1265 ANGLE = 366.0541 DIHED = 447.9823 1-4 NB = 176.0818 1-4 EEL = -359.7370 VDWAALS = 4583.8366 EELEC = -44613.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3265.8509 VIRIAL = 3611.0087 VOLUME = 113504.0269 Density = 1.0358 Ewald error estimate: 0.7476E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 669.000 TEMP(K) = 296.34 PRESS = 33.7 Etot = -32492.1864 EKtot = 6820.1711 EPtot = -39312.3575 BOND = 164.9971 ANGLE = 335.0731 DIHED = 455.4159 1-4 NB = 161.5077 1-4 EEL = -353.1661 VDWAALS = 4724.8524 EELEC = -44801.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3125.9629 VIRIAL = 3043.2957 VOLUME = 113606.2732 Density = 1.0349 Ewald error estimate: 0.3217E-04 ------------------------------------------------------------------------------ NSTEP = 24750 TIME(PS) = 669.500 TEMP(K) = 300.63 PRESS = 60.3 Etot = -32330.4742 EKtot = 6918.9929 EPtot = -39249.4671 BOND = 156.7734 ANGLE = 330.8049 DIHED = 459.0837 1-4 NB = 166.1924 1-4 EEL = -359.2739 VDWAALS = 4748.0296 EELEC = -44751.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.2327 VIRIAL = 3098.1873 VOLUME = 113730.6110 Density = 1.0337 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003826 0.02(Removed) NSTEP = 25000 TIME(PS) = 670.000 TEMP(K) = 300.48 PRESS = -144.7 Etot = -32368.9235 EKtot = 6915.5600 EPtot = -39284.4835 BOND = 165.9805 ANGLE = 348.6878 DIHED = 467.7888 1-4 NB = 170.0960 1-4 EEL = -350.4998 VDWAALS = 4666.6279 EELEC = -44753.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3268.6757 VIRIAL = 3624.4934 VOLUME = 113880.5957 Density = 1.0324 Ewald error estimate: 0.1570E-03 ------------------------------------------------------------------------------ NSTEP = 25250 TIME(PS) = 670.500 TEMP(K) = 303.45 PRESS = -137.4 Etot = -32375.1262 EKtot = 6983.8695 EPtot = -39358.9957 BOND = 161.7359 ANGLE = 321.7858 DIHED = 453.0742 1-4 NB = 164.5759 1-4 EEL = -358.2729 VDWAALS = 4738.0985 EELEC = -44839.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3141.5124 VIRIAL = 3478.9986 VOLUME = 113781.0378 Density = 1.0333 Ewald error estimate: 0.3295E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 671.000 TEMP(K) = 297.20 PRESS = -445.9 Etot = -32432.9897 EKtot = 6840.0254 EPtot = -39273.0151 BOND = 172.0751 ANGLE = 347.0020 DIHED = 468.7928 1-4 NB = 167.7220 1-4 EEL = -340.2836 VDWAALS = 4588.8190 EELEC = -44677.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3185.6011 VIRIAL = 4278.4380 VOLUME = 113506.4914 Density = 1.0358 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ NSTEP = 25750 TIME(PS) = 671.500 TEMP(K) = 300.27 PRESS = 91.7 Etot = -32457.7263 EKtot = 6910.5008 EPtot = -39368.2271 BOND = 153.0115 ANGLE = 325.1270 DIHED = 469.4508 1-4 NB = 172.8771 1-4 EEL = -364.8236 VDWAALS = 4806.5527 EELEC = -44930.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.7786 VIRIAL = 3009.9681 VOLUME = 113507.9692 Density = 1.0358 Ewald error estimate: 0.1482E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005786 0.05(Removed) NSTEP = 26000 TIME(PS) = 672.000 TEMP(K) = 302.87 PRESS = 25.1 Etot = -32313.8493 EKtot = 6970.4536 EPtot = -39284.3030 BOND = 146.4998 ANGLE = 342.0905 DIHED = 457.1433 1-4 NB = 168.4763 1-4 EEL = -355.0833 VDWAALS = 4716.9470 EELEC = -44760.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3277.7943 VIRIAL = 3216.2588 VOLUME = 113478.1823 Density = 1.0360 Ewald error estimate: 0.3963E-04 ------------------------------------------------------------------------------ NSTEP = 26250 TIME(PS) = 672.500 TEMP(K) = 301.28 PRESS = 52.1 Etot = -32417.6079 EKtot = 6933.8512 EPtot = -39351.4591 BOND = 161.7202 ANGLE = 332.3923 DIHED = 468.9456 1-4 NB = 176.7927 1-4 EEL = -357.7638 VDWAALS = 4826.0309 EELEC = -44959.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3233.1176 VIRIAL = 3105.2868 VOLUME = 113531.8719 Density = 1.0355 Ewald error estimate: 0.1263E-03 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 673.000 TEMP(K) = 300.52 PRESS = 220.9 Etot = -32383.4369 EKtot = 6916.3277 EPtot = -39299.7647 BOND = 147.7801 ANGLE = 351.0742 DIHED = 448.6895 1-4 NB = 172.5942 1-4 EEL = -377.9246 VDWAALS = 4755.9080 EELEC = -44797.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3238.3202 VIRIAL = 2696.5284 VOLUME = 113620.3508 Density = 1.0347 Ewald error estimate: 0.5957E-04 ------------------------------------------------------------------------------ NSTEP = 26750 TIME(PS) = 673.500 TEMP(K) = 300.14 PRESS = -195.0 Etot = -32301.8211 EKtot = 6907.7292 EPtot = -39209.5503 BOND = 157.7428 ANGLE = 333.1661 DIHED = 447.5542 1-4 NB = 172.4247 1-4 EEL = -340.6217 VDWAALS = 4548.6385 EELEC = -44528.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3203.8407 VIRIAL = 3681.9433 VOLUME = 113539.4007 Density = 1.0355 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006701 0.07(Removed) NSTEP = 27000 TIME(PS) = 674.000 TEMP(K) = 302.61 PRESS = -158.8 Etot = -32331.1294 EKtot = 6964.5098 EPtot = -39295.6392 BOND = 163.8750 ANGLE = 356.7046 DIHED = 456.2991 1-4 NB = 166.8311 1-4 EEL = -365.5466 VDWAALS = 4576.1121 EELEC = -44649.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3201.8440 VIRIAL = 3591.1227 VOLUME = 113544.2374 Density = 1.0354 Ewald error estimate: 0.2116E-03 ------------------------------------------------------------------------------ NSTEP = 27250 TIME(PS) = 674.500 TEMP(K) = 296.29 PRESS = 14.3 Etot = -32384.3113 EKtot = 6818.9114 EPtot = -39203.2227 BOND = 150.2380 ANGLE = 352.4828 DIHED = 453.7200 1-4 NB = 177.4592 1-4 EEL = -349.8298 VDWAALS = 4755.3236 EELEC = -44742.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.0486 VIRIAL = 3165.0014 VOLUME = 113622.0416 Density = 1.0347 Ewald error estimate: 0.1637E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 675.000 TEMP(K) = 296.33 PRESS = -4.6 Etot = -32436.1709 EKtot = 6819.9730 EPtot = -39256.1439 BOND = 163.5506 ANGLE = 343.0530 DIHED = 452.9791 1-4 NB = 168.5325 1-4 EEL = -391.5758 VDWAALS = 4631.5006 EELEC = -44624.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.1484 VIRIAL = 3231.4979 VOLUME = 113583.2278 Density = 1.0351 Ewald error estimate: 0.1388E-03 ------------------------------------------------------------------------------ NSTEP = 27750 TIME(PS) = 675.500 TEMP(K) = 298.13 PRESS = 15.2 Etot = -32444.0636 EKtot = 6861.3321 EPtot = -39305.3957 BOND = 158.9844 ANGLE = 338.1458 DIHED = 467.4931 1-4 NB = 168.3479 1-4 EEL = -352.5449 VDWAALS = 4848.7509 EELEC = -44934.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.6255 VIRIAL = 3162.4334 VOLUME = 113524.9707 Density = 1.0356 Ewald error estimate: 0.1693E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007328 0.08(Removed) NSTEP = 28000 TIME(PS) = 676.000 TEMP(K) = 298.92 PRESS = 219.1 Etot = -32366.8051 EKtot = 6879.5425 EPtot = -39246.3476 BOND = 172.8114 ANGLE = 331.1390 DIHED = 457.1524 1-4 NB = 165.4529 1-4 EEL = -356.6706 VDWAALS = 4727.2549 EELEC = -44743.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.6295 VIRIAL = 2687.1527 VOLUME = 113640.3771 Density = 1.0345 Ewald error estimate: 0.1977E-03 ------------------------------------------------------------------------------ NSTEP = 28250 TIME(PS) = 676.500 TEMP(K) = 298.50 PRESS = 185.4 Etot = -32455.8187 EKtot = 6869.8290 EPtot = -39325.6477 BOND = 162.8264 ANGLE = 328.8144 DIHED = 461.5890 1-4 NB = 168.3574 1-4 EEL = -362.7725 VDWAALS = 4785.1682 EELEC = -44869.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.8651 VIRIAL = 2752.5631 VOLUME = 113519.9883 Density = 1.0356 Ewald error estimate: 0.5975E-05 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 677.000 TEMP(K) = 296.73 PRESS = -405.7 Etot = -32478.4127 EKtot = 6829.1414 EPtot = -39307.5540 BOND = 145.3517 ANGLE = 359.4268 DIHED = 453.0621 1-4 NB = 175.7245 1-4 EEL = -359.2341 VDWAALS = 4680.9382 EELEC = -44762.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3217.8443 VIRIAL = 4213.1429 VOLUME = 113614.7454 Density = 1.0348 Ewald error estimate: 0.2389E-03 ------------------------------------------------------------------------------ NSTEP = 28750 TIME(PS) = 677.500 TEMP(K) = 298.68 PRESS = 84.5 Etot = -32474.4029 EKtot = 6874.0274 EPtot = -39348.4303 BOND = 136.1766 ANGLE = 360.2215 DIHED = 459.7553 1-4 NB = 175.4230 1-4 EEL = -358.1041 VDWAALS = 4813.2290 EELEC = -44935.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3175.6992 VIRIAL = 2968.4942 VOLUME = 113572.8653 Density = 1.0352 Ewald error estimate: 0.1524E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004644 0.03(Removed) NSTEP = 29000 TIME(PS) = 678.000 TEMP(K) = 299.58 PRESS = -7.5 Etot = -32396.8582 EKtot = 6894.8110 EPtot = -39291.6692 BOND = 159.7545 ANGLE = 340.2298 DIHED = 451.6668 1-4 NB = 173.0160 1-4 EEL = -365.6097 VDWAALS = 4637.4129 EELEC = -44688.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.3614 VIRIAL = 3239.7153 VOLUME = 113658.1158 Density = 1.0344 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ NSTEP = 29250 TIME(PS) = 678.500 TEMP(K) = 296.43 PRESS = 241.7 Etot = -32499.4873 EKtot = 6822.1667 EPtot = -39321.6540 BOND = 152.2396 ANGLE = 354.1367 DIHED = 458.4350 1-4 NB = 171.5480 1-4 EEL = -367.4841 VDWAALS = 4968.0769 EELEC = -45058.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3153.3506 VIRIAL = 2560.0466 VOLUME = 113701.9164 Density = 1.0340 Ewald error estimate: 0.2468E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 679.000 TEMP(K) = 299.97 PRESS = 381.0 Etot = -32360.6608 EKtot = 6903.7601 EPtot = -39264.4208 BOND = 160.5683 ANGLE = 350.2745 DIHED = 451.0074 1-4 NB = 176.6513 1-4 EEL = -359.4036 VDWAALS = 4817.5297 EELEC = -44861.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3166.0704 VIRIAL = 2230.1463 VOLUME = 113762.4384 Density = 1.0334 Ewald error estimate: 0.1783E-03 ------------------------------------------------------------------------------ NSTEP = 29750 TIME(PS) = 679.500 TEMP(K) = 301.57 PRESS = -45.0 Etot = -32392.3327 EKtot = 6940.6402 EPtot = -39332.9729 BOND = 170.6678 ANGLE = 345.3711 DIHED = 461.6326 1-4 NB = 170.5748 1-4 EEL = -363.9324 VDWAALS = 4692.0136 EELEC = -44809.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.1365 VIRIAL = 3341.7472 VOLUME = 113955.0755 Density = 1.0317 Ewald error estimate: 0.7724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004741 0.03(Removed) NSTEP = 30000 TIME(PS) = 680.000 TEMP(K) = 300.26 PRESS = -116.0 Etot = -32378.4078 EKtot = 6910.3604 EPtot = -39288.7682 BOND = 140.4751 ANGLE = 354.2133 DIHED = 468.6082 1-4 NB = 163.6261 1-4 EEL = -352.7890 VDWAALS = 4647.9621 EELEC = -44710.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3236.9233 VIRIAL = 3521.8171 VOLUME = 113736.8825 Density = 1.0337 Ewald error estimate: 0.1047E-03 ------------------------------------------------------------------------------ NSTEP = 30250 TIME(PS) = 680.500 TEMP(K) = 299.14 PRESS = 185.4 Etot = -32342.2254 EKtot = 6884.5941 EPtot = -39226.8196 BOND = 160.3249 ANGLE = 357.0737 DIHED = 430.3506 1-4 NB = 169.4171 1-4 EEL = -342.6616 VDWAALS = 4785.3282 EELEC = -44786.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.6654 VIRIAL = 2719.0780 VOLUME = 113796.9713 Density = 1.0331 Ewald error estimate: 0.1091E-03 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 681.000 TEMP(K) = 303.79 PRESS = -161.6 Etot = -32127.1370 EKtot = 6991.6074 EPtot = -39118.7444 BOND = 166.8086 ANGLE = 370.2832 DIHED = 452.8340 1-4 NB = 173.0282 1-4 EEL = -381.6103 VDWAALS = 4715.2406 EELEC = -44615.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3266.4783 VIRIAL = 3663.8351 VOLUME = 113858.5078 Density = 1.0326 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ NSTEP = 30750 TIME(PS) = 681.500 TEMP(K) = 303.90 PRESS = 102.9 Etot = -32249.4464 EKtot = 6994.1294 EPtot = -39243.5758 BOND = 154.1949 ANGLE = 327.1046 DIHED = 456.0507 1-4 NB = 166.8520 1-4 EEL = -333.2985 VDWAALS = 4788.1290 EELEC = -44802.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3331.2371 VIRIAL = 3078.3628 VOLUME = 113866.6729 Density = 1.0325 Ewald error estimate: 0.1498E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006558 0.07(Removed) NSTEP = 31000 TIME(PS) = 682.000 TEMP(K) = 297.46 PRESS = -92.1 Etot = -32392.5919 EKtot = 6846.0518 EPtot = -39238.6437 BOND = 161.1358 ANGLE = 354.7550 DIHED = 461.2861 1-4 NB = 165.9902 1-4 EEL = -366.8885 VDWAALS = 4664.7769 EELEC = -44679.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3144.2266 VIRIAL = 3370.4696 VOLUME = 113820.6504 Density = 1.0329 Ewald error estimate: 0.2528E-03 ------------------------------------------------------------------------------ NSTEP = 31250 TIME(PS) = 682.500 TEMP(K) = 299.43 PRESS = 209.9 Etot = -32546.8241 EKtot = 6891.3697 EPtot = -39438.1938 BOND = 145.1894 ANGLE = 331.0425 DIHED = 457.5528 1-4 NB = 173.3381 1-4 EEL = -353.4498 VDWAALS = 4909.8799 EELEC = -45101.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.5859 VIRIAL = 2676.7176 VOLUME = 113840.1893 Density = 1.0327 Ewald error estimate: 0.5967E-04 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 683.000 TEMP(K) = 294.49 PRESS = -58.7 Etot = -32680.0128 EKtot = 6777.5644 EPtot = -39457.5771 BOND = 158.3104 ANGLE = 361.4218 DIHED = 452.2414 1-4 NB = 173.9899 1-4 EEL = -380.8493 VDWAALS = 4804.4705 EELEC = -45027.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3175.6214 VIRIAL = 3319.9174 VOLUME = 113787.8783 Density = 1.0332 Ewald error estimate: 0.3033E-04 ------------------------------------------------------------------------------ NSTEP = 31750 TIME(PS) = 683.500 TEMP(K) = 297.40 PRESS = -172.4 Etot = -32623.9165 EKtot = 6844.5594 EPtot = -39468.4759 BOND = 143.1813 ANGLE = 349.9325 DIHED = 454.2968 1-4 NB = 161.0238 1-4 EEL = -377.0725 VDWAALS = 4761.2152 EELEC = -44961.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.1271 VIRIAL = 3623.5264 VOLUME = 113732.7852 Density = 1.0337 Ewald error estimate: 0.2015E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008740 0.12(Removed) NSTEP = 32000 TIME(PS) = 684.000 TEMP(K) = 294.94 PRESS = -96.1 Etot = -32566.5341 EKtot = 6787.8645 EPtot = -39354.3986 BOND = 138.6824 ANGLE = 364.8114 DIHED = 439.6649 1-4 NB = 170.2476 1-4 EEL = -348.2391 VDWAALS = 4655.0645 EELEC = -44774.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3222.6368 VIRIAL = 3458.3300 VOLUME = 113539.3145 Density = 1.0355 Ewald error estimate: 0.1333E-03 ------------------------------------------------------------------------------ NSTEP = 32250 TIME(PS) = 684.500 TEMP(K) = 298.18 PRESS = -279.3 Etot = -32584.9004 EKtot = 6862.4673 EPtot = -39447.3676 BOND = 158.6300 ANGLE = 347.8871 DIHED = 431.6038 1-4 NB = 176.7570 1-4 EEL = -354.1695 VDWAALS = 4778.1511 EELEC = -44986.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3273.7181 VIRIAL = 3958.5226 VOLUME = 113575.1781 Density = 1.0351 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 685.000 TEMP(K) = 301.21 PRESS = 48.6 Etot = -32447.8595 EKtot = 6932.2337 EPtot = -39380.0931 BOND = 151.5751 ANGLE = 347.0394 DIHED = 454.8767 1-4 NB = 176.3535 1-4 EEL = -369.6957 VDWAALS = 4767.7032 EELEC = -44907.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.8238 VIRIAL = 3112.6201 VOLUME = 113542.4488 Density = 1.0354 Ewald error estimate: 0.1021E-03 ------------------------------------------------------------------------------ NSTEP = 32750 TIME(PS) = 685.500 TEMP(K) = 295.74 PRESS = 12.4 Etot = -32519.0589 EKtot = 6806.3838 EPtot = -39325.4427 BOND = 159.5915 ANGLE = 376.3794 DIHED = 441.0763 1-4 NB = 172.0320 1-4 EEL = -355.8656 VDWAALS = 4830.8372 EELEC = -44949.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3178.9070 VIRIAL = 3148.4526 VOLUME = 113568.7391 Density = 1.0352 Ewald error estimate: 0.7177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003267 0.02(Removed) NSTEP = 33000 TIME(PS) = 686.000 TEMP(K) = 299.02 PRESS = -19.1 Etot = -32477.8317 EKtot = 6881.7425 EPtot = -39359.5743 BOND = 158.1716 ANGLE = 351.6687 DIHED = 454.9702 1-4 NB = 165.3346 1-4 EEL = -359.2266 VDWAALS = 4817.8831 EELEC = -44948.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.5249 VIRIAL = 3256.4965 VOLUME = 113649.5467 Density = 1.0345 Ewald error estimate: 0.6336E-04 ------------------------------------------------------------------------------ NSTEP = 33250 TIME(PS) = 686.500 TEMP(K) = 300.35 PRESS = 147.6 Etot = -32375.8303 EKtot = 6912.5263 EPtot = -39288.3566 BOND = 158.4299 ANGLE = 363.6928 DIHED = 450.2387 1-4 NB = 168.1157 1-4 EEL = -365.9913 VDWAALS = 4803.1728 EELEC = -44866.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3187.3091 VIRIAL = 2824.6175 VOLUME = 113820.0342 Density = 1.0329 Ewald error estimate: 0.3380E-04 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 687.000 TEMP(K) = 300.72 PRESS = 43.5 Etot = -32433.2887 EKtot = 6920.8560 EPtot = -39354.1447 BOND = 178.7837 ANGLE = 401.3375 DIHED = 435.1255 1-4 NB = 168.7817 1-4 EEL = -372.3880 VDWAALS = 4771.8747 EELEC = -44937.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3212.6354 VIRIAL = 3105.9143 VOLUME = 113728.6992 Density = 1.0337 Ewald error estimate: 0.3795E-04 ------------------------------------------------------------------------------ NSTEP = 33750 TIME(PS) = 687.500 TEMP(K) = 299.09 PRESS = -417.3 Etot = -32470.9417 EKtot = 6883.5317 EPtot = -39354.4735 BOND = 166.7626 ANGLE = 350.0169 DIHED = 446.0364 1-4 NB = 165.6316 1-4 EEL = -377.1816 VDWAALS = 4560.7918 EELEC = -44666.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.2091 VIRIAL = 4265.3534 VOLUME = 113658.7768 Density = 1.0344 Ewald error estimate: 0.2659E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004570 0.03(Removed) NSTEP = 34000 TIME(PS) = 688.000 TEMP(K) = 300.90 PRESS = 54.0 Etot = -32298.1653 EKtot = 6925.1521 EPtot = -39223.3174 BOND = 150.0559 ANGLE = 347.8723 DIHED = 459.1998 1-4 NB = 179.1545 1-4 EEL = -356.6962 VDWAALS = 4762.4485 EELEC = -44765.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.1720 VIRIAL = 3113.7762 VOLUME = 113619.8649 Density = 1.0347 Ewald error estimate: 0.1195E-03 ------------------------------------------------------------------------------ NSTEP = 34250 TIME(PS) = 688.500 TEMP(K) = 306.46 PRESS = -415.5 Etot = -32258.1247 EKtot = 7053.1762 EPtot = -39311.3009 BOND = 149.3565 ANGLE = 360.0565 DIHED = 445.4142 1-4 NB = 172.4600 1-4 EEL = -347.4353 VDWAALS = 4636.9226 EELEC = -44728.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3337.7887 VIRIAL = 4357.9181 VOLUME = 113708.9215 Density = 1.0339 Ewald error estimate: 0.3281E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 689.000 TEMP(K) = 297.91 PRESS = 609.3 Etot = -32354.1915 EKtot = 6856.1970 EPtot = -39210.3885 BOND = 172.9741 ANGLE = 349.3592 DIHED = 451.7707 1-4 NB = 165.9205 1-4 EEL = -344.9580 VDWAALS = 4878.2325 EELEC = -44883.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.3334 VIRIAL = 1709.4012 VOLUME = 113788.2814 Density = 1.0332 Ewald error estimate: 0.1209E-03 ------------------------------------------------------------------------------ NSTEP = 34750 TIME(PS) = 689.500 TEMP(K) = 303.46 PRESS = -102.6 Etot = -32336.0882 EKtot = 6984.0121 EPtot = -39320.1003 BOND = 158.8315 ANGLE = 312.8480 DIHED = 448.2165 1-4 NB = 174.3779 1-4 EEL = -334.5402 VDWAALS = 4770.2964 EELEC = -44850.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3265.6494 VIRIAL = 3517.9793 VOLUME = 113911.9305 Density = 1.0321 Ewald error estimate: 0.2841E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001625 0.00(Removed) NSTEP = 35000 TIME(PS) = 690.000 TEMP(K) = 298.26 PRESS = 164.8 Etot = -32389.9296 EKtot = 6864.3307 EPtot = -39254.2603 BOND = 136.3096 ANGLE = 362.0018 DIHED = 445.0807 1-4 NB = 170.2757 1-4 EEL = -349.1386 VDWAALS = 4883.5336 EELEC = -44902.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3214.6114 VIRIAL = 2809.5277 VOLUME = 113820.7760 Density = 1.0329 Ewald error estimate: 0.3893E-04 ------------------------------------------------------------------------------ NSTEP = 35250 TIME(PS) = 690.500 TEMP(K) = 302.10 PRESS = -20.3 Etot = -32302.5576 EKtot = 6952.6469 EPtot = -39255.2045 BOND = 151.7066 ANGLE = 360.1909 DIHED = 441.5779 1-4 NB = 175.4788 1-4 EEL = -361.9385 VDWAALS = 4678.9936 EELEC = -44701.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.0552 VIRIAL = 3266.0768 VOLUME = 113964.7229 Density = 1.0316 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 691.000 TEMP(K) = 298.97 PRESS = 276.4 Etot = -32299.0195 EKtot = 6880.6720 EPtot = -39179.6915 BOND = 149.7172 ANGLE = 360.0989 DIHED = 456.4731 1-4 NB = 168.9152 1-4 EEL = -359.8279 VDWAALS = 4794.5664 EELEC = -44749.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3159.4933 VIRIAL = 2480.1720 VOLUME = 113828.0337 Density = 1.0328 Ewald error estimate: 0.7528E-04 ------------------------------------------------------------------------------ NSTEP = 35750 TIME(PS) = 691.500 TEMP(K) = 301.28 PRESS = -635.0 Etot = -32390.7501 EKtot = 6933.8905 EPtot = -39324.6406 BOND = 164.8657 ANGLE = 359.8342 DIHED = 449.0885 1-4 NB = 172.1020 1-4 EEL = -367.4660 VDWAALS = 4616.9355 EELEC = -44720.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3206.4458 VIRIAL = 4767.2133 VOLUME = 113840.5035 Density = 1.0327 Ewald error estimate: 0.7446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007028 0.08(Removed) NSTEP = 36000 TIME(PS) = 692.000 TEMP(K) = 301.31 PRESS = -82.7 Etot = -32318.0614 EKtot = 6934.5868 EPtot = -39252.6482 BOND = 144.3497 ANGLE = 359.3876 DIHED = 435.7586 1-4 NB = 168.6635 1-4 EEL = -333.8485 VDWAALS = 4655.1648 EELEC = -44682.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3168.9806 VIRIAL = 3371.9472 VOLUME = 113643.5382 Density = 1.0345 Ewald error estimate: 0.9474E-04 ------------------------------------------------------------------------------ NSTEP = 36250 TIME(PS) = 692.500 TEMP(K) = 298.56 PRESS = 199.4 Etot = -32290.1877 EKtot = 6871.2379 EPtot = -39161.4255 BOND = 155.5637 ANGLE = 380.9196 DIHED = 450.4366 1-4 NB = 170.9075 1-4 EEL = -353.9328 VDWAALS = 4818.4054 EELEC = -44783.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3167.1164 VIRIAL = 2677.7017 VOLUME = 113672.7704 Density = 1.0343 Ewald error estimate: 0.1711E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 693.000 TEMP(K) = 298.64 PRESS = 33.9 Etot = -32400.9004 EKtot = 6873.0038 EPtot = -39273.9041 BOND = 159.4054 ANGLE = 362.0715 DIHED = 442.6451 1-4 NB = 170.5703 1-4 EEL = -348.7046 VDWAALS = 4751.5023 EELEC = -44811.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.4856 VIRIAL = 3141.4197 VOLUME = 113617.7028 Density = 1.0348 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ NSTEP = 36750 TIME(PS) = 693.500 TEMP(K) = 302.30 PRESS = 384.3 Etot = -32389.0687 EKtot = 6957.2622 EPtot = -39346.3308 BOND = 144.8922 ANGLE = 364.9551 DIHED = 442.2116 1-4 NB = 159.8740 1-4 EEL = -382.1508 VDWAALS = 4839.2962 EELEC = -44915.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3252.5608 VIRIAL = 2308.7935 VOLUME = 113753.1861 Density = 1.0335 Ewald error estimate: 0.1199E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002244 0.01(Removed) NSTEP = 37000 TIME(PS) = 694.000 TEMP(K) = 301.02 PRESS = 27.6 Etot = -32291.1649 EKtot = 6927.9330 EPtot = -39219.0979 BOND = 151.9412 ANGLE = 349.8676 DIHED = 442.2696 1-4 NB = 164.8445 1-4 EEL = -364.4733 VDWAALS = 4773.6009 EELEC = -44737.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3204.8502 VIRIAL = 3137.0661 VOLUME = 113940.3868 Density = 1.0318 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ NSTEP = 37250 TIME(PS) = 694.500 TEMP(K) = 298.50 PRESS = 103.3 Etot = -32295.5435 EKtot = 6869.8561 EPtot = -39165.3996 BOND = 141.5123 ANGLE = 339.3565 DIHED = 440.7319 1-4 NB = 177.7701 1-4 EEL = -360.5692 VDWAALS = 4604.9930 EELEC = -44509.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3202.2739 VIRIAL = 2948.1696 VOLUME = 113933.1033 Density = 1.0319 Ewald error estimate: 0.3801E-04 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 695.000 TEMP(K) = 299.66 PRESS = 251.2 Etot = -32263.7640 EKtot = 6896.5156 EPtot = -39160.2796 BOND = 165.3620 ANGLE = 352.0278 DIHED = 460.8663 1-4 NB = 170.3542 1-4 EEL = -353.7959 VDWAALS = 4759.1012 EELEC = -44714.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.6515 VIRIAL = 2577.9590 VOLUME = 113872.9071 Density = 1.0324 Ewald error estimate: 0.7121E-04 ------------------------------------------------------------------------------ NSTEP = 37750 TIME(PS) = 695.500 TEMP(K) = 300.61 PRESS = 56.6 Etot = -32239.6843 EKtot = 6918.5296 EPtot = -39158.2138 BOND = 172.0611 ANGLE = 344.3498 DIHED = 433.1120 1-4 NB = 169.5899 1-4 EEL = -357.3743 VDWAALS = 4747.1577 EELEC = -44667.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3225.4561 VIRIAL = 3086.3204 VOLUME = 113863.8850 Density = 1.0325 Ewald error estimate: 0.2756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003619 0.02(Removed) NSTEP = 38000 TIME(PS) = 696.000 TEMP(K) = 304.41 PRESS = -378.8 Etot = -32350.2550 EKtot = 7005.7997 EPtot = -39356.0547 BOND = 153.1131 ANGLE = 340.9676 DIHED = 441.7037 1-4 NB = 175.8098 1-4 EEL = -351.2770 VDWAALS = 4589.5701 EELEC = -44705.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3290.1853 VIRIAL = 4220.8354 VOLUME = 113790.8630 Density = 1.0332 Ewald error estimate: 0.1082E-03 ------------------------------------------------------------------------------ NSTEP = 38250 TIME(PS) = 696.500 TEMP(K) = 302.31 PRESS = -5.5 Etot = -32311.8997 EKtot = 6957.5943 EPtot = -39269.4940 BOND = 156.3619 ANGLE = 324.8573 DIHED = 443.3044 1-4 NB = 173.2088 1-4 EEL = -339.6246 VDWAALS = 4742.4117 EELEC = -44770.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.0034 VIRIAL = 3253.4684 VOLUME = 113719.8444 Density = 1.0338 Ewald error estimate: 0.3869E-04 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 697.000 TEMP(K) = 295.70 PRESS = -99.9 Etot = -32448.8969 EKtot = 6805.3455 EPtot = -39254.2424 BOND = 154.3985 ANGLE = 361.0971 DIHED = 451.1202 1-4 NB = 168.7905 1-4 EEL = -365.9714 VDWAALS = 4695.6312 EELEC = -44719.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3231.6813 VIRIAL = 3477.0483 VOLUME = 113700.3645 Density = 1.0340 Ewald error estimate: 0.3795E-04 ------------------------------------------------------------------------------ NSTEP = 38750 TIME(PS) = 697.500 TEMP(K) = 298.12 PRESS = -218.3 Etot = -32400.9354 EKtot = 6861.0531 EPtot = -39261.9885 BOND = 155.0500 ANGLE = 348.5548 DIHED = 464.8913 1-4 NB = 171.0859 1-4 EEL = -352.7215 VDWAALS = 4662.9292 EELEC = -44711.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.6353 VIRIAL = 3759.3556 VOLUME = 113683.9398 Density = 1.0342 Ewald error estimate: 0.3168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006148 0.06(Removed) NSTEP = 39000 TIME(PS) = 698.000 TEMP(K) = 297.40 PRESS = 145.4 Etot = -32539.2400 EKtot = 6844.5716 EPtot = -39383.8116 BOND = 137.7807 ANGLE = 352.4133 DIHED = 444.0215 1-4 NB = 164.6231 1-4 EEL = -345.0595 VDWAALS = 4854.7011 EELEC = -44992.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3214.7284 VIRIAL = 2857.6101 VOLUME = 113719.6613 Density = 1.0338 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ NSTEP = 39250 TIME(PS) = 698.500 TEMP(K) = 294.44 PRESS = 293.8 Etot = -32588.0457 EKtot = 6776.5262 EPtot = -39364.5719 BOND = 146.6720 ANGLE = 328.8512 DIHED = 451.6376 1-4 NB = 160.2143 1-4 EEL = -356.3767 VDWAALS = 4794.0958 EELEC = -44889.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3122.8102 VIRIAL = 2402.2360 VOLUME = 113579.0117 Density = 1.0351 Ewald error estimate: 0.2190E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 699.000 TEMP(K) = 303.19 PRESS = -68.9 Etot = -32415.3640 EKtot = 6977.7873 EPtot = -39393.1514 BOND = 149.4208 ANGLE = 344.1796 DIHED = 447.3899 1-4 NB = 171.0661 1-4 EEL = -337.2434 VDWAALS = 4756.1894 EELEC = -44924.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3266.3945 VIRIAL = 3435.5072 VOLUME = 113692.8235 Density = 1.0341 Ewald error estimate: 0.1161E-03 ------------------------------------------------------------------------------ NSTEP = 39750 TIME(PS) = 699.500 TEMP(K) = 300.01 PRESS = 162.3 Etot = -32293.1136 EKtot = 6904.6953 EPtot = -39197.8089 BOND = 152.2214 ANGLE = 346.2697 DIHED = 431.3181 1-4 NB = 169.1417 1-4 EEL = -344.6547 VDWAALS = 4698.2461 EELEC = -44650.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.4966 VIRIAL = 2818.2233 VOLUME = 113686.0483 Density = 1.0341 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007561 0.09(Removed) NSTEP = 40000 TIME(PS) = 700.000 TEMP(K) = 300.97 PRESS = 206.0 Etot = -32400.7298 EKtot = 6926.7653 EPtot = -39327.4951 BOND = 143.5992 ANGLE = 329.2576 DIHED = 461.5071 1-4 NB = 171.9026 1-4 EEL = -328.7783 VDWAALS = 4860.3338 EELEC = -44965.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3205.0800 VIRIAL = 2699.3499 VOLUME = 113719.9177 Density = 1.0338 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ NSTEP = 40250 TIME(PS) = 700.500 TEMP(K) = 293.46 PRESS = -117.2 Etot = -32503.4432 EKtot = 6753.9427 EPtot = -39257.3858 BOND = 165.4500 ANGLE = 359.8003 DIHED = 449.0171 1-4 NB = 164.7538 1-4 EEL = -374.4291 VDWAALS = 4659.7376 EELEC = -44681.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3146.8102 VIRIAL = 3434.3299 VOLUME = 113648.0898 Density = 1.0345 Ewald error estimate: 0.2165E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 701.000 TEMP(K) = 302.25 PRESS = -20.7 Etot = -32408.8670 EKtot = 6956.2378 EPtot = -39365.1048 BOND = 140.5967 ANGLE = 362.5046 DIHED = 453.5163 1-4 NB = 166.9578 1-4 EEL = -350.2700 VDWAALS = 4716.2686 EELEC = -44854.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3314.7015 VIRIAL = 3365.5420 VOLUME = 113550.2744 Density = 1.0354 Ewald error estimate: 0.7545E-04 ------------------------------------------------------------------------------ NSTEP = 40750 TIME(PS) = 701.500 TEMP(K) = 297.39 PRESS = -238.0 Etot = -32328.0887 EKtot = 6844.3278 EPtot = -39172.4165 BOND = 154.0682 ANGLE = 353.4389 DIHED = 466.5001 1-4 NB = 177.0690 1-4 EEL = -381.1913 VDWAALS = 4573.9954 EELEC = -44516.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.8108 VIRIAL = 3793.2848 VOLUME = 113544.2083 Density = 1.0354 Ewald error estimate: 0.1499E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008354 0.11(Removed) NSTEP = 41000 TIME(PS) = 702.000 TEMP(K) = 303.54 PRESS = -57.1 Etot = -32348.6817 EKtot = 6985.8692 EPtot = -39334.5510 BOND = 145.2217 ANGLE = 339.7627 DIHED = 451.2526 1-4 NB = 171.9177 1-4 EEL = -343.7107 VDWAALS = 4757.4275 EELEC = -44856.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3303.1135 VIRIAL = 3443.2073 VOLUME = 113633.5903 Density = 1.0346 Ewald error estimate: 0.1113E-03 ------------------------------------------------------------------------------ NSTEP = 41250 TIME(PS) = 702.500 TEMP(K) = 302.60 PRESS = 61.6 Etot = -32249.7001 EKtot = 6964.3042 EPtot = -39214.0044 BOND = 144.1444 ANGLE = 354.7658 DIHED = 455.9606 1-4 NB = 174.0404 1-4 EEL = -353.9868 VDWAALS = 4767.1784 EELEC = -44756.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3233.3103 VIRIAL = 3082.1089 VOLUME = 113596.0393 Density = 1.0350 Ewald error estimate: 0.3602E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 703.000 TEMP(K) = 307.31 PRESS = 249.4 Etot = -32245.0980 EKtot = 7072.5570 EPtot = -39317.6549 BOND = 153.1275 ANGLE = 331.9559 DIHED = 453.3241 1-4 NB = 171.7453 1-4 EEL = -355.2245 VDWAALS = 4835.2184 EELEC = -44907.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.6022 VIRIAL = 2622.8011 VOLUME = 113802.8750 Density = 1.0331 Ewald error estimate: 0.5337E-04 ------------------------------------------------------------------------------ NSTEP = 41750 TIME(PS) = 703.500 TEMP(K) = 299.95 PRESS = -205.6 Etot = -32141.2062 EKtot = 6903.2221 EPtot = -39044.4283 BOND = 164.4249 ANGLE = 364.3038 DIHED = 443.2921 1-4 NB = 175.4275 1-4 EEL = -357.8014 VDWAALS = 4649.0096 EELEC = -44483.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3232.5543 VIRIAL = 3738.4585 VOLUME = 113962.7216 Density = 1.0316 Ewald error estimate: 0.8980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004639 0.03(Removed) NSTEP = 42000 TIME(PS) = 704.000 TEMP(K) = 301.95 PRESS = 343.2 Etot = -32209.7902 EKtot = 6949.2860 EPtot = -39159.0762 BOND = 171.6353 ANGLE = 357.7955 DIHED = 437.2759 1-4 NB = 164.2104 1-4 EEL = -353.0458 VDWAALS = 4762.1691 EELEC = -44699.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3275.0113 VIRIAL = 2430.4244 VOLUME = 113984.8349 Density = 1.0314 Ewald error estimate: 0.1467E-03 ------------------------------------------------------------------------------ NSTEP = 42250 TIME(PS) = 704.500 TEMP(K) = 296.93 PRESS = -254.4 Etot = -32479.1318 EKtot = 6833.6726 EPtot = -39312.8043 BOND = 159.4796 ANGLE = 335.8376 DIHED = 435.6865 1-4 NB = 170.2809 1-4 EEL = -319.4226 VDWAALS = 4649.5089 EELEC = -44744.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.4841 VIRIAL = 3818.0629 VOLUME = 113871.9179 Density = 1.0324 Ewald error estimate: 0.1338E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 705.000 TEMP(K) = 296.23 PRESS = 369.0 Etot = -32453.2315 EKtot = 6817.6364 EPtot = -39270.8679 BOND = 157.0914 ANGLE = 323.9704 DIHED = 428.1010 1-4 NB = 164.3453 1-4 EEL = -331.1501 VDWAALS = 4954.3057 EELEC = -44967.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3200.9650 VIRIAL = 2293.4762 VOLUME = 113890.7411 Density = 1.0323 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ NSTEP = 42750 TIME(PS) = 705.500 TEMP(K) = 297.82 PRESS = -42.7 Etot = -32521.8582 EKtot = 6854.3295 EPtot = -39376.1877 BOND = 143.8070 ANGLE = 351.0169 DIHED = 452.3198 1-4 NB = 168.5549 1-4 EEL = -357.5786 VDWAALS = 4683.0277 EELEC = -44817.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3213.0474 VIRIAL = 3318.0242 VOLUME = 113883.4516 Density = 1.0323 Ewald error estimate: 0.1171E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003455 0.02(Removed) NSTEP = 43000 TIME(PS) = 706.000 TEMP(K) = 299.84 PRESS = -142.6 Etot = -32433.4162 EKtot = 6900.7774 EPtot = -39334.1936 BOND = 150.0409 ANGLE = 321.9440 DIHED = 455.5614 1-4 NB = 167.5878 1-4 EEL = -350.8933 VDWAALS = 4638.4377 EELEC = -44716.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.5607 VIRIAL = 3549.6660 VOLUME = 113747.6991 Density = 1.0336 Ewald error estimate: 0.1591E-03 ------------------------------------------------------------------------------ NSTEP = 43250 TIME(PS) = 706.500 TEMP(K) = 298.95 PRESS = 198.8 Etot = -32434.7367 EKtot = 6880.1707 EPtot = -39314.9075 BOND = 156.6372 ANGLE = 377.4793 DIHED = 456.6931 1-4 NB = 167.8222 1-4 EEL = -374.9509 VDWAALS = 4755.0176 EELEC = -44853.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.4985 VIRIAL = 2733.9532 VOLUME = 113603.4967 Density = 1.0349 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 707.000 TEMP(K) = 298.97 PRESS = 301.9 Etot = -32500.3591 EKtot = 6880.5916 EPtot = -39380.9507 BOND = 145.4649 ANGLE = 346.9167 DIHED = 453.4769 1-4 NB = 166.4809 1-4 EEL = -339.6873 VDWAALS = 4865.8742 EELEC = -45019.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.3181 VIRIAL = 2474.4370 VOLUME = 113670.6671 Density = 1.0343 Ewald error estimate: 0.9205E-04 ------------------------------------------------------------------------------ NSTEP = 43750 TIME(PS) = 707.500 TEMP(K) = 297.25 PRESS = -67.2 Etot = -32410.1054 EKtot = 6841.0963 EPtot = -39251.2017 BOND = 136.7016 ANGLE = 344.3231 DIHED = 456.5689 1-4 NB = 173.2846 1-4 EEL = -349.4588 VDWAALS = 4679.6635 EELEC = -44692.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.6083 VIRIAL = 3357.4054 VOLUME = 113562.9329 Density = 1.0353 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006844 0.07(Removed) NSTEP = 44000 TIME(PS) = 708.000 TEMP(K) = 304.81 PRESS = 58.5 Etot = -32333.9765 EKtot = 7015.1297 EPtot = -39349.1061 BOND = 141.9125 ANGLE = 338.3470 DIHED = 441.1375 1-4 NB = 172.1068 1-4 EEL = -355.5469 VDWAALS = 4823.9935 EELEC = -44911.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3281.5893 VIRIAL = 3138.1429 VOLUME = 113520.3516 Density = 1.0356 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ NSTEP = 44250 TIME(PS) = 708.500 TEMP(K) = 299.64 PRESS = -22.1 Etot = -32294.8259 EKtot = 6896.0189 EPtot = -39190.8448 BOND = 160.6920 ANGLE = 349.6239 DIHED = 457.6489 1-4 NB = 170.7670 1-4 EEL = -360.7596 VDWAALS = 4710.3935 EELEC = -44679.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3271.5057 VIRIAL = 3325.6552 VOLUME = 113638.1268 Density = 1.0346 Ewald error estimate: 0.1240E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 709.000 TEMP(K) = 306.29 PRESS = 213.5 Etot = -32199.3587 EKtot = 7049.1459 EPtot = -39248.5045 BOND = 148.5962 ANGLE = 337.9830 DIHED = 452.5316 1-4 NB = 164.3993 1-4 EEL = -347.0637 VDWAALS = 4695.9270 EELEC = -44700.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3333.3493 VIRIAL = 2808.8939 VOLUME = 113754.4302 Density = 1.0335 Ewald error estimate: 0.2902E-03 ------------------------------------------------------------------------------ NSTEP = 44750 TIME(PS) = 709.500 TEMP(K) = 299.04 PRESS = 170.5 Etot = -32311.8579 EKtot = 6882.2222 EPtot = -39194.0801 BOND = 139.5616 ANGLE = 343.8619 DIHED = 445.8591 1-4 NB = 164.1987 1-4 EEL = -356.2151 VDWAALS = 4787.7405 EELEC = -44719.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.9022 VIRIAL = 2802.9305 VOLUME = 113788.6861 Density = 1.0332 Ewald error estimate: 0.5817E-05 ------------------------------------------------------