------------------------------------------------------- Amber 16 PMEMD 2016 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 16 | Run on 09/23/2020 at 10:11:25 | Executable path: pmemd | Working directory: /media/jeyaram/Seagate_4TB/N1_zmr/4.tleap/MD | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: density.in | MDOUT: den.out | INPCRD: heat.rst | PARM: 1.prmtop | RESTRT: den.rst | REFC: heat.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: heating stage 2 &cntrl imin=0,irest=1,ntx=5, nstlim=100000,dt=0.002, ntc=2,ntf=2, cut=8.0, ntb=2, ntp=1, taup=1.0, ntpr=500, ntwx=500, ntt=3, gamma_ln=2.0, temp0=300.0, ig=-1, ntr=1, restraintmask=':1-393', restraint_wt=2.0, / Note: ig = -1. Setting random seed to 330140 based on wallclock time in microseconds. | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | EMIL | Largest sphere to fit in unit cell has radius = 39.317 | New format PARM file being parsed. | Version = 1.000 Date = 09/21/20 Time = 16:52:23 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 41210 NTYPES = 18 NBONH = 38215 MBONA = 3079 NTHETH = 6375 MTHETA = 4194 NPHIH = 13287 MPHIA = 13263 NHPARM = 0 NPARM = 0 NNB = 79222 NRES = 12196 NBONA = 3079 NTHETA = 4194 NPHIA = 13263 NUMBND = 83 NUMANG = 186 NPTRA = 214 NATYP = 46 NPHB = 1 IFBOX = 1 NMXRS = 41 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 18 17 17 | Direct force subcell size = 4.5032 4.6255 4.7512 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 500, ntrx = 1, ntwr = 100000 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 2.00000 Molecular dynamics: nstlim = 100000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 330140 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 2.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 500 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 81.057 Box Y = 78.634 Box Z = 80.771 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 90 NFFT2 = 80 NFFT3 = 81 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name Mask :1-393; matches 5801 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 200.000 ps Number of triangulated 3-point waters found: 11803 Sum of charges from parm topology file = -0.00000120 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 1871744 | Integers 1590989 | Nonbonded Pairs Initial Allocation: 6883100 -------------------------------------------------------------------------------- 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 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.47 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.89 |--------------------------------------------------- NSTEP = 500 TIME(PS) = 201.000 TEMP(K) = 298.20 PRESS = -142.6 Etot = -93955.8027 EKtot = 25307.4871 EPtot = -119263.2898 BOND = 1110.3739 ANGLE = 2833.6292 DIHED = 4867.0963 1-4 NB = 1359.2413 1-4 EEL = 16843.2061 VDWAALS = 13247.4560 EELEC = -160262.9598 EHBOND = 0.0000 RESTRAINT = 738.6672 EAMBER (non-restraint) = -120001.9570 EKCMT = 10672.8740 VIRIAL = 12237.1999 VOLUME = 508105.9210 Density = 0.8343 Ewald error estimate: 0.7557E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 202.000 TEMP(K) = 298.15 PRESS = 32.6 Etot = -93971.0148 EKtot = 25303.8133 EPtot = -119274.8281 BOND = 1103.8335 ANGLE = 2837.2471 DIHED = 4861.2947 1-4 NB = 1363.1702 1-4 EEL = 16836.7139 VDWAALS = 13576.1571 EELEC = -160584.3489 EHBOND = 0.0000 RESTRAINT = 731.1043 EAMBER (non-restraint) = -120005.9324 EKCMT = 10598.9121 VIRIAL = 10244.0306 VOLUME = 504152.2785 Density = 0.8409 Ewald error estimate: 0.1236E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 203.000 TEMP(K) = 297.94 PRESS = -213.3 Etot = -94051.9731 EKtot = 25285.2237 EPtot = -119337.1969 BOND = 1103.3965 ANGLE = 2786.4907 DIHED = 4868.4700 1-4 NB = 1390.1887 1-4 EEL = 16852.4536 VDWAALS = 13068.1629 EELEC = -160145.0197 EHBOND = 0.0000 RESTRAINT = 738.6604 EAMBER (non-restraint) = -120075.8573 EKCMT = 10469.5553 VIRIAL = 12765.8055 VOLUME = 498626.8058 Density = 0.8502 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 204.000 TEMP(K) = 300.80 PRESS = -334.2 Etot = -93903.6899 EKtot = 25528.6579 EPtot = -119432.3478 BOND = 1135.8303 ANGLE = 2810.6779 DIHED = 4885.1247 1-4 NB = 1359.0426 1-4 EEL = 16839.0318 VDWAALS = 12966.4224 EELEC = -160188.0291 EHBOND = 0.0000 RESTRAINT = 759.5516 EAMBER (non-restraint) = -120191.8994 EKCMT = 10568.0421 VIRIAL = 14131.9913 VOLUME = 493871.6660 Density = 0.8584 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 205.000 TEMP(K) = 300.66 PRESS = -173.4 Etot = -93986.1759 EKtot = 25516.6118 EPtot = -119502.7877 BOND = 1142.4564 ANGLE = 2809.7485 DIHED = 4888.9191 1-4 NB = 1374.9228 1-4 EEL = 16852.1785 VDWAALS = 13183.8698 EELEC = -160477.2132 EHBOND = 0.0000 RESTRAINT = 722.3303 EAMBER (non-restraint) = -120225.1180 EKCMT = 10640.7357 VIRIAL = 12477.9229 VOLUME = 490687.1152 Density = 0.8639 Ewald error estimate: 0.5199E-04 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 206.000 TEMP(K) = 301.33 PRESS = -119.1 Etot = -93874.2288 EKtot = 25573.0104 EPtot = -119447.2392 BOND = 1096.9732 ANGLE = 2799.2594 DIHED = 4852.2618 1-4 NB = 1384.6584 1-4 EEL = 16843.2255 VDWAALS = 13130.8104 EELEC = -160333.4420 EHBOND = 0.0000 RESTRAINT = 779.0142 EAMBER (non-restraint) = -120226.2534 EKCMT = 10653.1360 VIRIAL = 11903.7389 VOLUME = 486421.4983 Density = 0.8715 Ewald error estimate: 0.3554E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 207.000 TEMP(K) = 302.43 PRESS = -370.9 Etot = -94011.4195 EKtot = 25666.9365 EPtot = -119678.3560 BOND = 1075.0917 ANGLE = 2807.7558 DIHED = 4872.0212 1-4 NB = 1391.9473 1-4 EEL = 16802.6706 VDWAALS = 12879.0334 EELEC = -160278.6905 EHBOND = 0.0000 RESTRAINT = 771.8146 EAMBER (non-restraint) = -120450.1706 EKCMT = 10560.4742 VIRIAL = 14426.2809 VOLUME = 482787.4543 Density = 0.8781 Ewald error estimate: 0.2867E-04 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 208.000 TEMP(K) = 300.77 PRESS = -546.7 Etot = -94292.7764 EKtot = 25525.4983 EPtot = -119818.2747 BOND = 1119.7161 ANGLE = 2834.4660 DIHED = 4840.9704 1-4 NB = 1361.3453 1-4 EEL = 16894.3833 VDWAALS = 12883.2684 EELEC = -160495.6337 EHBOND = 0.0000 RESTRAINT = 743.2097 EAMBER (non-restraint) = -120561.4844 EKCMT = 10624.4212 VIRIAL = 16281.2049 VOLUME = 479195.2163 Density = 0.8846 Ewald error estimate: 0.3316E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 209.000 TEMP(K) = 300.58 PRESS = -184.5 Etot = -94129.2373 EKtot = 25509.3583 EPtot = -119638.5955 BOND = 1111.8785 ANGLE = 2790.5799 DIHED = 4873.9991 1-4 NB = 1377.4655 1-4 EEL = 16825.2172 VDWAALS = 13012.5068 EELEC = -160403.7680 EHBOND = 0.0000 RESTRAINT = 773.5254 EAMBER (non-restraint) = -120412.1209 EKCMT = 10545.4311 VIRIAL = 12443.4348 VOLUME = 476380.2088 Density = 0.8899 Ewald error estimate: 0.3427E-04 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 210.000 TEMP(K) = 299.56 PRESS = -259.1 Etot = -94079.3770 EKtot = 25423.2462 EPtot = -119502.6232 BOND = 1066.7404 ANGLE = 2864.9783 DIHED = 4877.9727 1-4 NB = 1362.6231 1-4 EEL = 16870.9941 VDWAALS = 12718.8731 EELEC = -160045.5614 EHBOND = 0.0000 RESTRAINT = 780.7565 EAMBER (non-restraint) = -120283.3797 EKCMT = 10533.6703 VIRIAL = 13179.2303 VOLUME = 472984.1556 Density = 0.8963 Ewald error estimate: 0.2766E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 211.000 TEMP(K) = 301.52 PRESS = -35.0 Etot = -93948.7674 EKtot = 25589.3171 EPtot = -119538.0845 BOND = 1106.6652 ANGLE = 2902.2187 DIHED = 4863.4153 1-4 NB = 1356.7230 1-4 EEL = 16803.2457 VDWAALS = 13071.4803 EELEC = -160428.9532 EHBOND = 0.0000 RESTRAINT = 787.1207 EAMBER (non-restraint) = -120325.2052 EKCMT = 10724.8072 VIRIAL = 11079.1663 VOLUME = 469401.3661 Density = 0.9031 Ewald error estimate: 0.1250E-03 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 212.000 TEMP(K) = 300.74 PRESS = -97.7 Etot = -94468.5850 EKtot = 25522.8586 EPtot = -119991.4436 BOND = 1113.8361 ANGLE = 2811.5241 DIHED = 4868.6598 1-4 NB = 1390.8621 1-4 EEL = 16864.2349 VDWAALS = 13143.3595 EELEC = -160949.8826 EHBOND = 0.0000 RESTRAINT = 765.9624 EAMBER (non-restraint) = -120757.4060 EKCMT = 10684.7392 VIRIAL = 11668.6947 VOLUME = 466288.9203 Density = 0.9091 Ewald error estimate: 0.4414E-05 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 213.000 TEMP(K) = 299.61 PRESS = -101.6 Etot = -94622.8862 EKtot = 25427.0374 EPtot = -120049.9235 BOND = 1065.8114 ANGLE = 2861.2950 DIHED = 4895.1531 1-4 NB = 1404.7631 1-4 EEL = 16883.6993 VDWAALS = 12953.8422 EELEC = -160843.2142 EHBOND = 0.0000 RESTRAINT = 728.7265 EAMBER (non-restraint) = -120778.6501 EKCMT = 10569.8736 VIRIAL = 11585.3536 VOLUME = 463071.2129 Density = 0.9154 Ewald error estimate: 0.1215E-03 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 214.000 TEMP(K) = 297.77 PRESS = 30.2 Etot = -94547.4352 EKtot = 25270.7557 EPtot = -119818.1910 BOND = 1120.8885 ANGLE = 2847.6333 DIHED = 4897.1329 1-4 NB = 1389.1573 1-4 EEL = 16865.1016 VDWAALS = 13057.5716 EELEC = -160777.7987 EHBOND = 0.0000 RESTRAINT = 782.1226 EAMBER (non-restraint) = -120600.3135 EKCMT = 10450.4540 VIRIAL = 10151.0910 VOLUME = 459650.7512 Density = 0.9223 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 215.000 TEMP(K) = 301.80 PRESS = -92.7 Etot = -94538.8931 EKtot = 25613.3697 EPtot = -120152.2628 BOND = 1110.3378 ANGLE = 2856.5122 DIHED = 4889.2192 1-4 NB = 1372.0232 1-4 EEL = 16870.0369 VDWAALS = 13180.5627 EELEC = -161194.7875 EHBOND = 0.0000 RESTRAINT = 763.8327 EAMBER (non-restraint) = -120916.0956 EKCMT = 10655.4798 VIRIAL = 11568.7611 VOLUME = 456297.6817 Density = 0.9290 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 216.000 TEMP(K) = 300.78 PRESS = -201.2 Etot = -94905.6004 EKtot = 25526.7597 EPtot = -120432.3601 BOND = 1093.0882 ANGLE = 2862.0192 DIHED = 4885.5532 1-4 NB = 1360.0829 1-4 EEL = 16860.3953 VDWAALS = 13144.1041 EELEC = -161400.8509 EHBOND = 0.0000 RESTRAINT = 763.2480 EAMBER (non-restraint) = -121195.6081 EKCMT = 10614.8875 VIRIAL = 12587.2923 VOLUME = 454072.9699 Density = 0.9336 Ewald error estimate: 0.2536E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 217.000 TEMP(K) = 299.47 PRESS = -287.9 Etot = -94979.2853 EKtot = 25415.6748 EPtot = -120394.9601 BOND = 1139.9347 ANGLE = 2822.1530 DIHED = 4878.3463 1-4 NB = 1338.3850 1-4 EEL = 16827.3989 VDWAALS = 12767.8915 EELEC = -160936.7677 EHBOND = 0.0000 RESTRAINT = 767.6982 EAMBER (non-restraint) = -121162.6583 EKCMT = 10617.3333 VIRIAL = 13419.9300 VOLUME = 450935.7984 Density = 0.9401 Ewald error estimate: 0.9474E-05 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 218.000 TEMP(K) = 297.88 PRESS = -144.0 Etot = -95166.4379 EKtot = 25280.0894 EPtot = -120446.5273 BOND = 1088.5597 ANGLE = 2856.1984 DIHED = 4882.3169 1-4 NB = 1374.3948 1-4 EEL = 16803.3050 VDWAALS = 13181.9065 EELEC = -161392.5788 EHBOND = 0.0000 RESTRAINT = 759.3700 EAMBER (non-restraint) = -121205.8973 EKCMT = 10475.4272 VIRIAL = 11872.5233 VOLUME = 449256.9731 Density = 0.9436 Ewald error estimate: 0.8824E-05 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 219.000 TEMP(K) = 299.80 PRESS = -169.6 Etot = -94801.6649 EKtot = 25443.7473 EPtot = -120245.4121 BOND = 1062.4490 ANGLE = 2826.6330 DIHED = 4855.7513 1-4 NB = 1385.3914 1-4 EEL = 16837.9623 VDWAALS = 13009.9280 EELEC = -160994.4794 EHBOND = 0.0000 RESTRAINT = 770.9524 EAMBER (non-restraint) = -121016.3645 EKCMT = 10571.5465 VIRIAL = 12209.1379 VOLUME = 447140.6114 Density = 0.9481 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 220.000 TEMP(K) = 301.86 PRESS = -22.2 Etot = -94931.4265 EKtot = 25617.9898 EPtot = -120549.4163 BOND = 1131.0859 ANGLE = 2770.6632 DIHED = 4904.5992 1-4 NB = 1375.4773 1-4 EEL = 16831.8282 VDWAALS = 13054.0927 EELEC = -161354.6944 EHBOND = 0.0000 RESTRAINT = 737.5316 EAMBER (non-restraint) = -121286.9479 EKCMT = 10596.4369 VIRIAL = 10809.5836 VOLUME = 444444.5474 Density = 0.9538 Ewald error estimate: 0.1001E-03 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 221.000 TEMP(K) = 299.28 PRESS = -148.6 Etot = -95240.3000 EKtot = 25399.6018 EPtot = -120639.9018 BOND = 1105.7456 ANGLE = 2870.5374 DIHED = 4887.2523 1-4 NB = 1394.6230 1-4 EEL = 16811.1853 VDWAALS = 13106.1202 EELEC = -161575.8246 EHBOND = 0.0000 RESTRAINT = 760.4590 EAMBER (non-restraint) = -121400.3607 EKCMT = 10524.2801 VIRIAL = 11945.0324 VOLUME = 442735.1882 Density = 0.9575 Ewald error estimate: 0.3258E-04 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 222.000 TEMP(K) = 300.70 PRESS = -96.0 Etot = -94762.4732 EKtot = 25519.7496 EPtot = -120282.2228 BOND = 1084.4160 ANGLE = 2836.6181 DIHED = 4884.6850 1-4 NB = 1398.4258 1-4 EEL = 16808.7595 VDWAALS = 13088.4888 EELEC = -161185.5845 EHBOND = 0.0000 RESTRAINT = 801.9686 EAMBER (non-restraint) = -121084.1914 EKCMT = 10541.8416 VIRIAL = 11454.7738 VOLUME = 440311.3234 Density = 0.9628 Ewald error estimate: 0.7493E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 223.000 TEMP(K) = 299.38 PRESS = 8.8 Etot = -95361.6441 EKtot = 25407.5152 EPtot = -120769.1594 BOND = 1097.6258 ANGLE = 2773.5883 DIHED = 4893.8318 1-4 NB = 1365.6487 1-4 EEL = 16840.5482 VDWAALS = 13345.3648 EELEC = -161849.6478 EHBOND = 0.0000 RESTRAINT = 763.8809 EAMBER (non-restraint) = -121533.0402 EKCMT = 10565.7073 VIRIAL = 10482.7218 VOLUME = 439013.2203 Density = 0.9656 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 224.000 TEMP(K) = 300.36 PRESS = 53.3 Etot = -95087.4912 EKtot = 25490.6207 EPtot = -120578.1119 BOND = 1097.5512 ANGLE = 2806.8869 DIHED = 4896.6984 1-4 NB = 1350.7230 1-4 EEL = 16825.2178 VDWAALS = 13133.2806 EELEC = -161450.4302 EHBOND = 0.0000 RESTRAINT = 761.9605 EAMBER (non-restraint) = -121340.0724 EKCMT = 10605.4747 VIRIAL = 10101.9859 VOLUME = 437345.0768 Density = 0.9693 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 225.000 TEMP(K) = 301.65 PRESS = -100.8 Etot = -95351.0949 EKtot = 25600.7995 EPtot = -120951.8943 BOND = 1085.0658 ANGLE = 2826.2147 DIHED = 4834.8616 1-4 NB = 1359.3584 1-4 EEL = 16770.7032 VDWAALS = 13294.0957 EELEC = -161898.2822 EHBOND = 0.0000 RESTRAINT = 776.0885 EAMBER (non-restraint) = -121727.9828 EKCMT = 10595.2606 VIRIAL = 11542.8828 VOLUME = 435199.1618 Density = 0.9741 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 226.000 TEMP(K) = 299.63 PRESS = -138.3 Etot = -95582.3582 EKtot = 25429.0463 EPtot = -121011.4046 BOND = 1132.0791 ANGLE = 2808.8382 DIHED = 4854.5974 1-4 NB = 1353.1634 1-4 EEL = 16789.5964 VDWAALS = 13119.3919 EELEC = -161842.6445 EHBOND = 0.0000 RESTRAINT = 773.5736 EAMBER (non-restraint) = -121784.9782 EKCMT = 10580.5411 VIRIAL = 11874.5633 VOLUME = 433204.5469 Density = 0.9786 Ewald error estimate: 0.6055E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 227.000 TEMP(K) = 299.31 PRESS = -242.5 Etot = -95352.8911 EKtot = 25401.9716 EPtot = -120754.8627 BOND = 1091.8033 ANGLE = 2815.5082 DIHED = 4892.1389 1-4 NB = 1363.5552 1-4 EEL = 16823.7816 VDWAALS = 13038.0494 EELEC = -161536.6344 EHBOND = 0.0000 RESTRAINT = 756.9352 EAMBER (non-restraint) = -121511.7979 EKCMT = 10570.8238 VIRIAL = 12826.8777 VOLUME = 430920.5808 Density = 0.9838 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 228.000 TEMP(K) = 299.55 PRESS = -57.9 Etot = -95300.5446 EKtot = 25421.8632 EPtot = -120722.4077 BOND = 1121.2968 ANGLE = 2739.2826 DIHED = 4862.2937 1-4 NB = 1349.5784 1-4 EEL = 16836.3819 VDWAALS = 13099.4051 EELEC = -161541.1441 EHBOND = 0.0000 RESTRAINT = 810.4979 EAMBER (non-restraint) = -121532.9056 EKCMT = 10598.7804 VIRIAL = 11134.2856 VOLUME = 428402.2940 Density = 0.9895 Ewald error estimate: 0.4028E-04 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 229.000 TEMP(K) = 299.29 PRESS = -94.1 Etot = -95862.4370 EKtot = 25400.3353 EPtot = -121262.7723 BOND = 1082.1119 ANGLE = 2695.3721 DIHED = 4868.2028 1-4 NB = 1383.3202 1-4 EEL = 16836.3301 VDWAALS = 13109.4630 EELEC = -162013.2837 EHBOND = 0.0000 RESTRAINT = 775.7114 EAMBER (non-restraint) = -122038.4836 EKCMT = 10684.2785 VIRIAL = 11549.6311 VOLUME = 426113.5594 Density = 0.9948 Ewald error estimate: 0.1249E-03 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 230.000 TEMP(K) = 301.63 PRESS = -76.2 Etot = -95420.6051 EKtot = 25599.0922 EPtot = -121019.6973 BOND = 1106.5831 ANGLE = 2820.3221 DIHED = 4886.3507 1-4 NB = 1375.0413 1-4 EEL = 16869.7074 VDWAALS = 13010.0839 EELEC = -161844.4965 EHBOND = 0.0000 RESTRAINT = 756.7106 EAMBER (non-restraint) = -121776.4079 EKCMT = 10700.5080 VIRIAL = 11398.9777 VOLUME = 424489.1882 Density = 0.9987 Ewald error estimate: 0.9673E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 231.000 TEMP(K) = 300.50 PRESS = 163.7 Etot = -95484.8206 EKtot = 25502.4238 EPtot = -120987.2444 BOND = 1126.4305 ANGLE = 2781.0443 DIHED = 4822.9975 1-4 NB = 1359.6739 1-4 EEL = 16864.7611 VDWAALS = 13378.5126 EELEC = -162087.1920 EHBOND = 0.0000 RESTRAINT = 766.5277 EAMBER (non-restraint) = -121753.7721 EKCMT = 10568.6929 VIRIAL = 9073.4031 VOLUME = 423117.3244 Density = 1.0019 Ewald error estimate: 0.1384E-03 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 232.000 TEMP(K) = 299.20 PRESS = -98.5 Etot = -95480.8057 EKtot = 25392.4454 EPtot = -120873.2511 BOND = 1130.2932 ANGLE = 2836.4104 DIHED = 4863.6013 1-4 NB = 1353.0486 1-4 EEL = 16873.3902 VDWAALS = 13211.4825 EELEC = -161922.1197 EHBOND = 0.0000 RESTRAINT = 780.6423 EAMBER (non-restraint) = -121653.8934 EKCMT = 10631.1922 VIRIAL = 11529.5496 VOLUME = 422420.8794 Density = 1.0035 Ewald error estimate: 0.4267E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 233.000 TEMP(K) = 299.77 PRESS = -143.4 Etot = -95658.0530 EKtot = 25441.1059 EPtot = -121099.1589 BOND = 1084.9951 ANGLE = 2776.3637 DIHED = 4925.4775 1-4 NB = 1357.7631 1-4 EEL = 16772.8640 VDWAALS = 12860.7924 EELEC = -161630.0887 EHBOND = 0.0000 RESTRAINT = 752.6740 EAMBER (non-restraint) = -121851.8328 EKCMT = 10624.8703 VIRIAL = 11927.4237 VOLUME = 420557.8599 Density = 1.0080 Ewald error estimate: 0.6497E-04 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 234.000 TEMP(K) = 300.08 PRESS = 75.1 Etot = -95440.9445 EKtot = 25466.8580 EPtot = -120907.8026 BOND = 1093.1741 ANGLE = 2927.0870 DIHED = 4925.0950 1-4 NB = 1370.9527 1-4 EEL = 16818.6715 VDWAALS = 13305.1279 EELEC = -162127.6210 EHBOND = 0.0000 RESTRAINT = 779.7103 EAMBER (non-restraint) = -121687.5129 EKCMT = 10688.8521 VIRIAL = 10008.8740 VOLUME = 419550.7293 Density = 1.0104 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 235.000 TEMP(K) = 300.22 PRESS = -13.6 Etot = -95574.5762 EKtot = 25479.2103 EPtot = -121053.7864 BOND = 1087.1779 ANGLE = 2902.7977 DIHED = 4859.2709 1-4 NB = 1380.4773 1-4 EEL = 16837.1405 VDWAALS = 13146.0112 EELEC = -162010.9564 EHBOND = 0.0000 RESTRAINT = 744.2945 EAMBER (non-restraint) = -121798.0810 EKCMT = 10624.9077 VIRIAL = 10747.9668 VOLUME = 419077.3029 Density = 1.0116 Ewald error estimate: 0.9404E-04 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 236.000 TEMP(K) = 301.46 PRESS = -289.1 Etot = -95368.7392 EKtot = 25584.5939 EPtot = -120953.3330 BOND = 1109.6978 ANGLE = 2810.6919 DIHED = 4886.1339 1-4 NB = 1353.0888 1-4 EEL = 16771.5371 VDWAALS = 12822.0713 EELEC = -161486.9717 EHBOND = 0.0000 RESTRAINT = 780.4179 EAMBER (non-restraint) = -121733.7510 EKCMT = 10626.7709 VIRIAL = 13234.6477 VOLUME = 417763.5676 Density = 1.0147 Ewald error estimate: 0.1727E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 237.000 TEMP(K) = 298.23 PRESS = -177.1 Etot = -95606.1428 EKtot = 25310.0914 EPtot = -120916.2342 BOND = 1130.2824 ANGLE = 2794.6294 DIHED = 4864.3048 1-4 NB = 1375.5798 1-4 EEL = 16852.3258 VDWAALS = 12956.6650 EELEC = -161646.4281 EHBOND = 0.0000 RESTRAINT = 756.4066 EAMBER (non-restraint) = -121672.6408 EKCMT = 10476.4547 VIRIAL = 12069.7508 VOLUME = 416568.6051 Density = 1.0176 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 238.000 TEMP(K) = 301.30 PRESS = 174.1 Etot = -95659.6099 EKtot = 25570.3370 EPtot = -121229.9469 BOND = 1087.8896 ANGLE = 2825.5305 DIHED = 4854.7136 1-4 NB = 1368.9856 1-4 EEL = 16876.1955 VDWAALS = 13252.2146 EELEC = -162258.7076 EHBOND = 0.0000 RESTRAINT = 763.2311 EAMBER (non-restraint) = -121993.1781 EKCMT = 10613.8716 VIRIAL = 9052.6775 VOLUME = 415209.4296 Density = 1.0210 Ewald error estimate: 0.7946E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 239.000 TEMP(K) = 299.18 PRESS = -44.5 Etot = -95726.4468 EKtot = 25390.7881 EPtot = -121117.2349 BOND = 1090.0731 ANGLE = 2816.2183 DIHED = 4900.6752 1-4 NB = 1375.9985 1-4 EEL = 16855.6917 VDWAALS = 13066.3814 EELEC = -161983.1231 EHBOND = 0.0000 RESTRAINT = 760.8500 EAMBER (non-restraint) = -121878.0849 EKCMT = 10667.6810 VIRIAL = 11065.5787 VOLUME = 414395.5689 Density = 1.0230 Ewald error estimate: 0.4412E-06 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 240.000 TEMP(K) = 300.03 PRESS = -47.5 Etot = -95708.4892 EKtot = 25463.0847 EPtot = -121171.5739 BOND = 1149.7189 ANGLE = 2878.3408 DIHED = 4837.7914 1-4 NB = 1365.6462 1-4 EEL = 16774.8403 VDWAALS = 13040.5534 EELEC = -161998.2109 EHBOND = 0.0000 RESTRAINT = 779.7459 EAMBER (non-restraint) = -121951.3199 EKCMT = 10539.9772 VIRIAL = 10963.7727 VOLUME = 413566.0316 Density = 1.0250 Ewald error estimate: 0.3435E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 241.000 TEMP(K) = 299.25 PRESS = 128.9 Etot = -95943.5816 EKtot = 25396.9940 EPtot = -121340.5756 BOND = 1097.6258 ANGLE = 2846.2734 DIHED = 4881.0709 1-4 NB = 1359.6618 1-4 EEL = 16855.0960 VDWAALS = 13352.9561 EELEC = -162526.8537 EHBOND = 0.0000 RESTRAINT = 793.5941 EAMBER (non-restraint) = -122134.1697 EKCMT = 10574.4978 VIRIAL = 9427.2641 VOLUME = 412241.3047 Density = 1.0283 Ewald error estimate: 0.1097E-03 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 242.000 TEMP(K) = 298.52 PRESS = -13.0 Etot = -96110.6872 EKtot = 25335.0805 EPtot = -121445.7677 BOND = 1140.1841 ANGLE = 2870.6663 DIHED = 4885.5101 1-4 NB = 1352.7273 1-4 EEL = 16798.3141 VDWAALS = 13205.5698 EELEC = -162477.4839 EHBOND = 0.0000 RESTRAINT = 778.7445 EAMBER (non-restraint) = -122224.5122 EKCMT = 10599.2002 VIRIAL = 10714.4240 VOLUME = 411351.0125 Density = 1.0306 Ewald error estimate: 0.3315E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 243.000 TEMP(K) = 302.49 PRESS = -200.1 Etot = -95831.5943 EKtot = 25671.4187 EPtot = -121503.0129 BOND = 1128.6349 ANGLE = 2790.9523 DIHED = 4839.2404 1-4 NB = 1363.5889 1-4 EEL = 16761.5335 VDWAALS = 13359.3199 EELEC = -162524.8329 EHBOND = 0.0000 RESTRAINT = 778.5502 EAMBER (non-restraint) = -122281.5631 EKCMT = 10648.2489 VIRIAL = 12423.0251 VOLUME = 410757.6700 Density = 1.0320 Ewald error estimate: 0.9926E-04 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 244.000 TEMP(K) = 299.55 PRESS = 87.6 Etot = -95944.3820 EKtot = 25421.8136 EPtot = -121366.1956 BOND = 1133.5692 ANGLE = 2881.7072 DIHED = 4904.5549 1-4 NB = 1352.2225 1-4 EEL = 16823.5118 VDWAALS = 13184.4152 EELEC = -162381.1522 EHBOND = 0.0000 RESTRAINT = 734.9758 EAMBER (non-restraint) = -122101.1714 EKCMT = 10531.2354 VIRIAL = 9755.0262 VOLUME = 410441.2368 Density = 1.0328 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 245.000 TEMP(K) = 301.25 PRESS = -65.5 Etot = -95791.3439 EKtot = 25566.5533 EPtot = -121357.8972 BOND = 1110.8293 ANGLE = 2779.9913 DIHED = 4929.0103 1-4 NB = 1383.1679 1-4 EEL = 16801.1856 VDWAALS = 13280.0489 EELEC = -162404.1972 EHBOND = 0.0000 RESTRAINT = 762.0668 EAMBER (non-restraint) = -122119.9640 EKCMT = 10631.7004 VIRIAL = 11211.1581 VOLUME = 409593.0760 Density = 1.0350 Ewald error estimate: 0.9964E-04 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 246.000 TEMP(K) = 300.92 PRESS = -164.7 Etot = -95744.5595 EKtot = 25538.2326 EPtot = -121282.7920 BOND = 1133.2851 ANGLE = 2831.0452 DIHED = 4848.5227 1-4 NB = 1329.3889 1-4 EEL = 16824.0776 VDWAALS = 12906.0617 EELEC = -161929.9979 EHBOND = 0.0000 RESTRAINT = 774.8247 EAMBER (non-restraint) = -122057.6167 EKCMT = 10554.3482 VIRIAL = 12011.6220 VOLUME = 409875.8167 Density = 1.0343 Ewald error estimate: 0.1244E-03 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 247.000 TEMP(K) = 299.34 PRESS = -75.6 Etot = -95839.8311 EKtot = 25404.6290 EPtot = -121244.4601 BOND = 1146.8036 ANGLE = 2851.7656 DIHED = 4850.0347 1-4 NB = 1373.3426 1-4 EEL = 16846.4651 VDWAALS = 13023.1857 EELEC = -162118.9933 EHBOND = 0.0000 RESTRAINT = 782.9359 EAMBER (non-restraint) = -122027.3960 EKCMT = 10659.9998 VIRIAL = 11328.5156 VOLUME = 409383.9306 Density = 1.0355 Ewald error estimate: 0.5920E-06 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 248.000 TEMP(K) = 301.00 PRESS = 132.4 Etot = -96097.4799 EKtot = 25545.3638 EPtot = -121642.8437 BOND = 1039.6274 ANGLE = 2794.5466 DIHED = 4821.4659 1-4 NB = 1385.9991 1-4 EEL = 16841.5972 VDWAALS = 13199.5374 EELEC = -162484.4372 EHBOND = 0.0000 RESTRAINT = 758.8199 EAMBER (non-restraint) = -122401.6636 EKCMT = 10845.1711 VIRIAL = 9672.0112 VOLUME = 410380.9114 Density = 1.0330 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 249.000 TEMP(K) = 298.71 PRESS = -49.7 Etot = -95868.3358 EKtot = 25350.5435 EPtot = -121218.8793 BOND = 1088.5043 ANGLE = 2845.9983 DIHED = 4870.2450 1-4 NB = 1375.6201 1-4 EEL = 16809.2431 VDWAALS = 12809.1136 EELEC = -161761.4340 EHBOND = 0.0000 RESTRAINT = 743.8304 EAMBER (non-restraint) = -121962.7097 EKCMT = 10454.0982 VIRIAL = 10894.9230 VOLUME = 410809.9194 Density = 1.0319 Ewald error estimate: 0.1522E-03 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 250.000 TEMP(K) = 298.86 PRESS = 3.7 Etot = -95952.0849 EKtot = 25363.8999 EPtot = -121315.9848 BOND = 1065.1181 ANGLE = 2807.6306 DIHED = 4887.8738 1-4 NB = 1362.6696 1-4 EEL = 16861.8330 VDWAALS = 13185.4061 EELEC = -162260.6640 EHBOND = 0.0000 RESTRAINT = 774.1479 EAMBER (non-restraint) = -122090.1327 EKCMT = 10505.4345 VIRIAL = 10472.6939 VOLUME = 409771.0360 Density = 1.0345 Ewald error estimate: 0.1002E-03 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 251.000 TEMP(K) = 299.28 PRESS = -5.5 Etot = -95952.0049 EKtot = 25399.5824 EPtot = -121351.5872 BOND = 1097.9135 ANGLE = 2809.6634 DIHED = 4908.0277 1-4 NB = 1389.1326 1-4 EEL = 16834.3575 VDWAALS = 13053.3966 EELEC = -162234.1795 EHBOND = 0.0000 RESTRAINT = 790.1009 EAMBER (non-restraint) = -122141.6881 EKCMT = 10512.0004 VIRIAL = 10560.8511 VOLUME = 409484.8781 Density = 1.0352 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 252.000 TEMP(K) = 300.86 PRESS = -61.9 Etot = -95820.8235 EKtot = 25533.1862 EPtot = -121354.0097 BOND = 1141.1141 ANGLE = 2789.7040 DIHED = 4949.6813 1-4 NB = 1381.5678 1-4 EEL = 16844.9241 VDWAALS = 13179.5984 EELEC = -162382.5962 EHBOND = 0.0000 RESTRAINT = 741.9968 EAMBER (non-restraint) = -122096.0065 EKCMT = 10722.5302 VIRIAL = 11270.6304 VOLUME = 410233.4952 Density = 1.0334 Ewald error estimate: 0.5800E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 253.000 TEMP(K) = 300.51 PRESS = -149.2 Etot = -95839.3990 EKtot = 25503.3797 EPtot = -121342.7788 BOND = 1127.7678 ANGLE = 2936.7062 DIHED = 4860.1173 1-4 NB = 1343.9698 1-4 EEL = 16828.2039 VDWAALS = 13052.2423 EELEC = -162280.7067 EHBOND = 0.0000 RESTRAINT = 788.9206 EAMBER (non-restraint) = -122131.6993 EKCMT = 10582.8103 VIRIAL = 11903.2272 VOLUME = 409960.9095 Density = 1.0340 Ewald error estimate: 0.7101E-04 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 254.000 TEMP(K) = 298.37 PRESS = 65.4 Etot = -96041.8928 EKtot = 25321.8573 EPtot = -121363.7502 BOND = 1102.1680 ANGLE = 2842.3598 DIHED = 4887.8831 1-4 NB = 1381.9007 1-4 EEL = 16797.4571 VDWAALS = 13341.8436 EELEC = -162489.5501 EHBOND = 0.0000 RESTRAINT = 772.1875 EAMBER (non-restraint) = -122135.9376 EKCMT = 10540.1417 VIRIAL = 9961.9751 VOLUME = 409256.5560 Density = 1.0358 Ewald error estimate: 0.2386E-05 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 255.000 TEMP(K) = 300.87 PRESS = -47.6 Etot = -95975.5163 EKtot = 25534.3049 EPtot = -121509.8213 BOND = 1079.7024 ANGLE = 2790.7443 DIHED = 4924.5140 1-4 NB = 1376.5179 1-4 EEL = 16842.2771 VDWAALS = 13096.8723 EELEC = -162389.1556 EHBOND = 0.0000 RESTRAINT = 768.7062 EAMBER (non-restraint) = -122278.5275 EKCMT = 10623.4777 VIRIAL = 11044.4241 VOLUME = 409827.3438 Density = 1.0344 Ewald error estimate: 0.7274E-04 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 256.000 TEMP(K) = 300.73 PRESS = 32.2 Etot = -95228.5534 EKtot = 25522.3628 EPtot = -120750.9163 BOND = 1153.2311 ANGLE = 2894.1201 DIHED = 4980.5309 1-4 NB = 1363.5595 1-4 EEL = 16869.6255 VDWAALS = 12874.8957 EELEC = -161671.4691 EHBOND = 0.0000 RESTRAINT = 784.5902 EAMBER (non-restraint) = -121535.5065 EKCMT = 10577.5814 VIRIAL = 10292.9100 VOLUME = 409943.7281 Density = 1.0341 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ vlimit exceeded for step 28155; vmax = 147.3455 Coordinate resetting cannot be accomplished, deviation is too large iter_cnt, my_bond_idx, i and j are : 4 2801 5764 5774