------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 02/22/2021 at 21:09:02 | Executable path: /opt/apps/amber18-plumed/bin/pmemd.MPI | Working directory: /home/sens/AATTC_EG/D_DNA25EG/Equib_test | Hostname: n11.jnu.ac.in | WARNING: Stack usage limited by a hard resource limit of 12582912 bytes! | If segment violations occur, get your sysadmin to increase the limit. [-O]verwriting output File Assignments: | MDIN: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md2.in | MDOUT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md2.mdout | INPCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md1.rst | PARM: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/complex.prmtop | RESTRT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md2.rst | REFC: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md1.rst | MDVEL: mdvel | MDEN: mden | MDCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md2.mdcrd | MDINFO: /home/sens/AATTC_EG/D_DNA25EG/Equib_test/NPT_md2.info |LOGFILE: logfile | MDFRC: mdfrc Here is the input file: DNA: 20ps NPT MD gradually releasing restraints on solute &cntrl imin = 0, irest = 1, ntx = 7, ntb = 2, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntc = 2, ntf = 2, ntr = 1, iwrap=1, nstlim = 10000, dt = 0.002, ntpr = 100, ntwx = 100, ntwr = 1000 / Keep DNA fixed with weak restraints 25.0 RES 1 25 END END Note: ig = -1. Setting random seed to 291630 based on wallclock time in microseconds and disabling the synchronization of random numbers between tasks to improve performance. | irandom = 1, using AMBER's internal random number generator (default). | Conditional Compilation Defines Used: | MPI | PUBFFT | BINTRAJ | EMIL | Largest sphere to fit in unit cell has radius = 35.119 | New format PARM file being parsed. | Version = 1.000 Date = 02/22/21 Time = 15:58:43 | 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 = 27564 NTYPES = 19 NBONH = 24079 MBONA = 2739 NTHETH = 9358 MTHETA = 2317 NPHIH = 15809 MPHIA = 3105 NHPARM = 0 NPARM = 0 NNB = 58650 NRES = 7313 NBONA = 2739 NTHETA = 2317 NPHIA = 3105 NUMBND = 63 NUMANG = 132 NPTRA = 75 NATYP = 36 NPHB = 1 IFBOX = 1 NMXRS = 38 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 11 11 11 | Direct force subcell size = 6.3853 6.3879 6.3868 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 1, ntwx = 100, 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 = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 0.00000 Molecular dynamics: nstlim = 10000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 291630 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 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 100 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 70.238 Box Y = 70.266 Box Z = 70.254 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 72 NFFT2 = 72 NFFT3 = 72 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name ----- READING GROUP 1; TITLE: Keep DNA fixed with weak restraints GROUP 1 HAS HARMONIC CONSTRAINTS 25.00000 GRP 1 RES 1 TO 25 Number of atoms in this group = 796 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 20.000 ps Number of triangulated 3-point waters found: 6482 Sum of charges from parm topology file = -0.00000538 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 1632543 | Integers 1406305 | Nonbonded Pairs Initial Allocation: 179992 | Running AMBER/MPI version on 120 MPI task -------------------------------------------------------------------------------- 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 = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 100 TIME(PS) = 20.200 TEMP(K) = 302.02 PRESS = -441.7 Etot = -57433.7467 EKtot = 17589.0732 EPtot = -75022.8199 BOND = 981.8252 ANGLE = 3244.2913 DIHED = 2429.3900 1-4 NB = 438.8885 1-4 EEL = 44656.6809 VDWAALS = 11083.6757 EELEC = -138058.7895 EHBOND = 0.0000 RESTRAINT = 201.2180 EAMBER (non-restraint) = -75224.0379 EKCMT = 6676.3760 VIRIAL = 9977.9121 VOLUME = 346225.9596 Density = 0.8227 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 20.400 TEMP(K) = 300.04 PRESS = -298.9 Etot = -57439.8736 EKtot = 17473.6144 EPtot = -74913.4880 BOND = 996.4337 ANGLE = 3265.5690 DIHED = 2476.0232 1-4 NB = 423.3988 1-4 EEL = 44634.9245 VDWAALS = 11117.5965 EELEC = -138035.9947 EHBOND = 0.0000 RESTRAINT = 208.5610 EAMBER (non-restraint) = -75122.0490 EKCMT = 6541.0859 VIRIAL = 8771.2883 VOLUME = 345588.1603 Density = 0.8242 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 20.600 TEMP(K) = 299.76 PRESS = -300.4 Etot = -57487.1707 EKtot = 17457.5466 EPtot = -74944.7172 BOND = 964.7698 ANGLE = 3266.9878 DIHED = 2480.1906 1-4 NB = 449.5390 1-4 EEL = 44789.5863 VDWAALS = 11050.1474 EELEC = -138164.8268 EHBOND = 0.0000 RESTRAINT = 218.8887 EAMBER (non-restraint) = -75163.6060 EKCMT = 6577.1994 VIRIAL = 8815.8334 VOLUME = 345106.8209 Density = 0.8254 Ewald error estimate: 0.1052E-03 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 20.800 TEMP(K) = 296.98 PRESS = -351.2 Etot = -57491.9566 EKtot = 17295.1246 EPtot = -74787.0812 BOND = 1005.1376 ANGLE = 3204.0813 DIHED = 2486.4594 1-4 NB = 446.0875 1-4 EEL = 44752.3602 VDWAALS = 10999.4667 EELEC = -137897.2399 EHBOND = 0.0000 RESTRAINT = 216.5661 EAMBER (non-restraint) = -75003.6473 EKCMT = 6501.0558 VIRIAL = 9112.8326 VOLUME = 344420.1806 Density = 0.8270 Ewald error estimate: 0.4056E-05 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 300.74 PRESS = -441.1 Etot = -57408.0138 EKtot = 17514.1808 EPtot = -74922.1946 BOND = 978.5596 ANGLE = 3189.0137 DIHED = 2436.9153 1-4 NB = 438.3063 1-4 EEL = 44737.4876 VDWAALS = 10903.1853 EELEC = -137823.3559 EHBOND = 0.0000 RESTRAINT = 217.6936 EAMBER (non-restraint) = -75139.8881 EKCMT = 6551.7237 VIRIAL = 9826.5396 VOLUME = 343853.6516 Density = 0.8284 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 21.200 TEMP(K) = 299.23 PRESS = -427.4 Etot = -57422.0175 EKtot = 17426.7261 EPtot = -74848.7436 BOND = 932.4702 ANGLE = 3223.7031 DIHED = 2456.5815 1-4 NB = 451.3288 1-4 EEL = 44869.9663 VDWAALS = 10954.7488 EELEC = -137972.2075 EHBOND = 0.0000 RESTRAINT = 234.6652 EAMBER (non-restraint) = -75083.4088 EKCMT = 6523.7492 VIRIAL = 9690.7951 VOLUME = 343205.3722 Density = 0.8300 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 21.400 TEMP(K) = 302.16 PRESS = -464.0 Etot = -57448.4563 EKtot = 17597.2858 EPtot = -75045.7420 BOND = 922.1870 ANGLE = 3244.0632 DIHED = 2474.6895 1-4 NB = 444.7115 1-4 EEL = 44740.4386 VDWAALS = 10802.5532 EELEC = -137897.2125 EHBOND = 0.0000 RESTRAINT = 222.8275 EAMBER (non-restraint) = -75268.5695 EKCMT = 6697.6146 VIRIAL = 10130.5123 VOLUME = 342690.4053 Density = 0.8312 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 21.600 TEMP(K) = 300.67 PRESS = -191.7 Etot = -57408.7957 EKtot = 17510.3010 EPtot = -74919.0966 BOND = 985.7970 ANGLE = 3193.6328 DIHED = 2476.3729 1-4 NB = 435.7132 1-4 EEL = 44716.5475 VDWAALS = 11012.6382 EELEC = -137971.3412 EHBOND = 0.0000 RESTRAINT = 231.5430 EAMBER (non-restraint) = -75150.6396 EKCMT = 6639.1976 VIRIAL = 8055.4933 VOLUME = 342254.4592 Density = 0.8323 Ewald error estimate: 0.6027E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 21.800 TEMP(K) = 300.42 PRESS = -336.2 Etot = -57299.5941 EKtot = 17495.7447 EPtot = -74795.3388 BOND = 965.3636 ANGLE = 3241.8579 DIHED = 2470.4091 1-4 NB = 436.2093 1-4 EEL = 44669.5325 VDWAALS = 10975.9053 EELEC = -137790.2709 EHBOND = 0.0000 RESTRAINT = 235.6544 EAMBER (non-restraint) = -75030.9933 EKCMT = 6592.4119 VIRIAL = 9073.7720 VOLUME = 341833.7131 Density = 0.8333 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 299.53 PRESS = -303.9 Etot = -57272.7983 EKtot = 17443.6733 EPtot = -74716.4716 BOND = 968.4970 ANGLE = 3277.2152 DIHED = 2482.8685 1-4 NB = 444.8177 1-4 EEL = 44742.0698 VDWAALS = 10900.0089 EELEC = -137784.4565 EHBOND = 0.0000 RESTRAINT = 252.5080 EAMBER (non-restraint) = -74968.9795 EKCMT = 6573.6613 VIRIAL = 8813.5179 VOLUME = 341332.1601 Density = 0.8345 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 22.200 TEMP(K) = 300.62 PRESS = -489.5 Etot = -57250.1924 EKtot = 17507.1730 EPtot = -74757.3654 BOND = 981.2199 ANGLE = 3278.9074 DIHED = 2464.7445 1-4 NB = 412.9647 1-4 EEL = 44655.9841 VDWAALS = 10800.5181 EELEC = -137581.9487 EHBOND = 0.0000 RESTRAINT = 230.2447 EAMBER (non-restraint) = -74987.6101 EKCMT = 6553.4000 VIRIAL = 10154.2446 VOLUME = 340715.2644 Density = 0.8360 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 22.400 TEMP(K) = 300.21 PRESS = -345.2 Etot = -57297.5392 EKtot = 17483.6586 EPtot = -74781.1978 BOND = 963.5039 ANGLE = 3210.9037 DIHED = 2456.7531 1-4 NB = 416.5423 1-4 EEL = 44589.3905 VDWAALS = 11000.4195 EELEC = -137667.4496 EHBOND = 0.0000 RESTRAINT = 248.7389 EAMBER (non-restraint) = -75029.9367 EKCMT = 6615.8735 VIRIAL = 9151.2968 VOLUME = 340146.4580 Density = 0.8374 Ewald error estimate: 0.5623E-04 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 22.600 TEMP(K) = 302.09 PRESS = -505.9 Etot = -57413.8273 EKtot = 17592.9997 EPtot = -75006.8270 BOND = 954.3022 ANGLE = 3136.7306 DIHED = 2469.3528 1-4 NB = 444.7986 1-4 EEL = 44799.9996 VDWAALS = 10795.9225 EELEC = -137842.0836 EHBOND = 0.0000 RESTRAINT = 234.1503 EAMBER (non-restraint) = -75240.9773 EKCMT = 6605.3951 VIRIAL = 10312.6524 VOLUME = 339366.7516 Density = 0.8394 Ewald error estimate: 0.1025E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 22.800 TEMP(K) = 301.90 PRESS = -230.1 Etot = -57306.6742 EKtot = 17581.6884 EPtot = -74888.3626 BOND = 994.4538 ANGLE = 3240.1971 DIHED = 2484.5383 1-4 NB = 445.9299 1-4 EEL = 44730.7524 VDWAALS = 10953.0710 EELEC = -137978.4002 EHBOND = 0.0000 RESTRAINT = 241.0950 EAMBER (non-restraint) = -75129.4576 EKCMT = 6620.1220 VIRIAL = 8302.9139 VOLUME = 338771.2326 Density = 0.8408 Ewald error estimate: 0.7496E-05 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 300.14 PRESS = -285.4 Etot = -57554.0012 EKtot = 17479.2970 EPtot = -75033.2982 BOND = 956.4470 ANGLE = 3220.7657 DIHED = 2464.8803 1-4 NB = 429.1372 1-4 EEL = 44623.3568 VDWAALS = 11058.0130 EELEC = -138038.1136 EHBOND = 0.0000 RESTRAINT = 252.2154 EAMBER (non-restraint) = -75285.5137 EKCMT = 6554.9084 VIRIAL = 8639.0145 VOLUME = 338156.2584 Density = 0.8424 Ewald error estimate: 0.3135E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 23.200 TEMP(K) = 300.19 PRESS = -448.9 Etot = -57508.1083 EKtot = 17482.1118 EPtot = -74990.2202 BOND = 931.4336 ANGLE = 3271.3295 DIHED = 2473.4446 1-4 NB = 424.6088 1-4 EEL = 44639.0005 VDWAALS = 10902.0592 EELEC = -137867.6730 EHBOND = 0.0000 RESTRAINT = 235.5767 EAMBER (non-restraint) = -75225.7968 EKCMT = 6520.6334 VIRIAL = 9793.2616 VOLUME = 337620.5825 Density = 0.8437 Ewald error estimate: 0.3498E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 23.400 TEMP(K) = 300.84 PRESS = -345.1 Etot = -57592.5385 EKtot = 17520.0078 EPtot = -75112.5463 BOND = 958.5041 ANGLE = 3178.2764 DIHED = 2458.0883 1-4 NB = 435.3516 1-4 EEL = 44681.7348 VDWAALS = 10999.6049 EELEC = -138076.9431 EHBOND = 0.0000 RESTRAINT = 252.8365 EAMBER (non-restraint) = -75365.3828 EKCMT = 6678.0819 VIRIAL = 9189.3838 VOLUME = 336988.2595 Density = 0.8453 Ewald error estimate: 0.3625E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 23.600 TEMP(K) = 299.51 PRESS = -280.3 Etot = -57586.5360 EKtot = 17442.9674 EPtot = -75029.5033 BOND = 963.5831 ANGLE = 3201.0381 DIHED = 2482.6410 1-4 NB = 452.6386 1-4 EEL = 44713.5097 VDWAALS = 10948.6797 EELEC = -138020.2688 EHBOND = 0.0000 RESTRAINT = 228.6752 EAMBER (non-restraint) = -75258.1785 EKCMT = 6568.8792 VIRIAL = 8605.5778 VOLUME = 336474.0511 Density = 0.8466 Ewald error estimate: 0.9920E-04 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 23.800 TEMP(K) = 301.45 PRESS = -397.8 Etot = -57591.6718 EKtot = 17555.6828 EPtot = -75147.3545 BOND = 982.7900 ANGLE = 3196.7255 DIHED = 2458.3196 1-4 NB = 429.0100 1-4 EEL = 44670.5427 VDWAALS = 10880.7530 EELEC = -138007.7894 EHBOND = 0.0000 RESTRAINT = 242.2939 EAMBER (non-restraint) = -75389.6485 EKCMT = 6665.1323 VIRIAL = 9550.5276 VOLUME = 335930.4326 Density = 0.8479 Ewald error estimate: 0.5302E-04 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 300.72 PRESS = -194.4 Etot = -57671.0924 EKtot = 17513.4274 EPtot = -75184.5199 BOND = 999.4915 ANGLE = 3195.8725 DIHED = 2459.4833 1-4 NB = 438.8973 1-4 EEL = 44641.9817 VDWAALS = 11143.4686 EELEC = -138307.6284 EHBOND = 0.0000 RESTRAINT = 243.9136 EAMBER (non-restraint) = -75428.4335 EKCMT = 6599.5547 VIRIAL = 8008.0921 VOLUME = 335534.6555 Density = 0.8489 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 24.200 TEMP(K) = 299.62 PRESS = -199.9 Etot = -57726.1188 EKtot = 17449.1151 EPtot = -75175.2339 BOND = 987.7017 ANGLE = 3228.9248 DIHED = 2473.6380 1-4 NB = 434.8767 1-4 EEL = 44673.2909 VDWAALS = 11185.2187 EELEC = -138397.5253 EHBOND = 0.0000 RESTRAINT = 238.6407 EAMBER (non-restraint) = -75413.8746 EKCMT = 6593.2296 VIRIAL = 8040.5149 VOLUME = 335239.7440 Density = 0.8497 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 24.400 TEMP(K) = 299.89 PRESS = -349.0 Etot = -57715.3945 EKtot = 17464.8425 EPtot = -75180.2370 BOND = 999.7392 ANGLE = 3195.0090 DIHED = 2487.6415 1-4 NB = 425.6668 1-4 EEL = 44699.3661 VDWAALS = 10997.2902 EELEC = -138231.1501 EHBOND = 0.0000 RESTRAINT = 246.2003 EAMBER (non-restraint) = -75426.4373 EKCMT = 6604.5234 VIRIAL = 9126.8643 VOLUME = 334768.0320 Density = 0.8509 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 24.600 TEMP(K) = 300.93 PRESS = -496.2 Etot = -57564.2204 EKtot = 17525.3174 EPtot = -75089.5379 BOND = 960.5794 ANGLE = 3191.7295 DIHED = 2478.8737 1-4 NB = 436.7481 1-4 EEL = 44792.0018 VDWAALS = 10757.3182 EELEC = -137940.6733 EHBOND = 0.0000 RESTRAINT = 233.8847 EAMBER (non-restraint) = -75323.4226 EKCMT = 6562.4822 VIRIAL = 10144.3004 VOLUME = 334318.0613 Density = 0.8520 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 24.800 TEMP(K) = 300.23 PRESS = -66.2 Etot = -57629.3614 EKtot = 17484.9691 EPtot = -75114.3305 BOND = 955.4717 ANGLE = 3189.8726 DIHED = 2481.1055 1-4 NB = 440.1555 1-4 EEL = 44742.9907 VDWAALS = 11105.0948 EELEC = -138260.7464 EHBOND = 0.0000 RESTRAINT = 231.7249 EAMBER (non-restraint) = -75346.0554 EKCMT = 6577.3335 VIRIAL = 7054.2519 VOLUME = 333903.3038 Density = 0.8531 Ewald error estimate: 0.1572E-05 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 298.22 PRESS = -270.9 Etot = -57625.7099 EKtot = 17367.6376 EPtot = -74993.3475 BOND = 981.1304 ANGLE = 3271.8151 DIHED = 2507.7498 1-4 NB = 450.8494 1-4 EEL = 44746.7910 VDWAALS = 10987.1519 EELEC = -138175.3017 EHBOND = 0.0000 RESTRAINT = 236.4666 EAMBER (non-restraint) = -75229.8141 EKCMT = 6485.9768 VIRIAL = 8436.8779 VOLUME = 333549.1321 Density = 0.8540 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 25.200 TEMP(K) = 298.02 PRESS = -419.4 Etot = -57656.2626 EKtot = 17355.9255 EPtot = -75012.1881 BOND = 1007.7556 ANGLE = 3285.4808 DIHED = 2471.2328 1-4 NB = 421.9808 1-4 EEL = 44699.2725 VDWAALS = 10749.3575 EELEC = -137888.5275 EHBOND = 0.0000 RESTRAINT = 241.2594 EAMBER (non-restraint) = -75253.4475 EKCMT = 6428.8333 VIRIAL = 9444.8311 VOLUME = 333094.4925 Density = 0.8552 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 25.400 TEMP(K) = 297.85 PRESS = -295.5 Etot = -57760.2277 EKtot = 17346.1393 EPtot = -75106.3670 BOND = 962.6404 ANGLE = 3289.7294 DIHED = 2480.9644 1-4 NB = 442.9774 1-4 EEL = 44804.0278 VDWAALS = 11008.1578 EELEC = -138341.4691 EHBOND = 0.0000 RESTRAINT = 246.6050 EAMBER (non-restraint) = -75352.9719 EKCMT = 6438.2823 VIRIAL = 8560.0016 VOLUME = 332532.7406 Density = 0.8566 Ewald error estimate: 0.1316E-03 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 25.600 TEMP(K) = 299.81 PRESS = -329.7 Etot = -57588.4327 EKtot = 17460.2993 EPtot = -75048.7319 BOND = 979.7932 ANGLE = 3274.2542 DIHED = 2486.1991 1-4 NB = 458.2026 1-4 EEL = 44793.0272 VDWAALS = 10861.3749 EELEC = -138158.5736 EHBOND = 0.0000 RESTRAINT = 256.9906 EAMBER (non-restraint) = -75305.7225 EKCMT = 6524.9237 VIRIAL = 8888.3777 VOLUME = 332033.6364 Density = 0.8579 Ewald error estimate: 0.9153E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 25.800 TEMP(K) = 301.62 PRESS = -247.1 Etot = -57626.3357 EKtot = 17565.8198 EPtot = -75192.1555 BOND = 989.5829 ANGLE = 3253.4376 DIHED = 2463.0120 1-4 NB = 441.3792 1-4 EEL = 44703.3618 VDWAALS = 10889.4573 EELEC = -138195.8447 EHBOND = 0.0000 RESTRAINT = 263.4584 EAMBER (non-restraint) = -75455.6140 EKCMT = 6570.8492 VIRIAL = 8341.0045 VOLUME = 331810.4702 Density = 0.8585 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 301.09 PRESS = -273.2 Etot = -57649.6245 EKtot = 17534.9825 EPtot = -75184.6070 BOND = 984.5671 ANGLE = 3197.1194 DIHED = 2458.0445 1-4 NB = 441.8946 1-4 EEL = 44631.7821 VDWAALS = 10911.7260 EELEC = -138074.9756 EHBOND = 0.0000 RESTRAINT = 265.2347 EAMBER (non-restraint) = -75449.8418 EKCMT = 6610.3862 VIRIAL = 8565.9874 VOLUME = 331502.3051 Density = 0.8593 Ewald error estimate: 0.1390E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 26.200 TEMP(K) = 300.29 PRESS = -252.6 Etot = -57710.8681 EKtot = 17488.0435 EPtot = -75198.9116 BOND = 1041.9250 ANGLE = 3243.3119 DIHED = 2451.4783 1-4 NB = 424.8408 1-4 EEL = 44458.2312 VDWAALS = 11052.5499 EELEC = -138115.4350 EHBOND = 0.0000 RESTRAINT = 244.1863 EAMBER (non-restraint) = -75443.0979 EKCMT = 6589.3783 VIRIAL = 8395.1022 VOLUME = 331120.0848 Density = 0.8603 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 26.400 TEMP(K) = 298.47 PRESS = -547.4 Etot = -57806.1951 EKtot = 17382.0524 EPtot = -75188.2475 BOND = 979.4092 ANGLE = 3223.7688 DIHED = 2464.6974 1-4 NB = 428.9138 1-4 EEL = 44515.3983 VDWAALS = 10694.3230 EELEC = -137742.1376 EHBOND = 0.0000 RESTRAINT = 247.3796 EAMBER (non-restraint) = -75435.6272 EKCMT = 6450.1531 VIRIAL = 10357.8262 VOLUME = 330600.4050 Density = 0.8616 Ewald error estimate: 0.4891E-05 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 26.600 TEMP(K) = 297.74 PRESS = -314.0 Etot = -58035.9894 EKtot = 17339.5304 EPtot = -75375.5198 BOND = 957.3840 ANGLE = 3303.1816 DIHED = 2466.6546 1-4 NB = 424.9102 1-4 EEL = 44521.7328 VDWAALS = 10992.1972 EELEC = -138270.7061 EHBOND = 0.0000 RESTRAINT = 229.1257 EAMBER (non-restraint) = -75604.6455 EKCMT = 6498.8080 VIRIAL = 8736.8877 VOLUME = 330079.1592 Density = 0.8630 Ewald error estimate: 0.5659E-04 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 26.800 TEMP(K) = 299.03 PRESS = -178.9 Etot = -57930.1111 EKtot = 17414.8171 EPtot = -75344.9283 BOND = 962.1270 ANGLE = 3235.7305 DIHED = 2473.9531 1-4 NB = 428.9629 1-4 EEL = 44548.1610 VDWAALS = 11354.5489 EELEC = -138604.0156 EHBOND = 0.0000 RESTRAINT = 255.6039 EAMBER (non-restraint) = -75600.5322 EKCMT = 6540.9574 VIRIAL = 7813.7268 VOLUME = 329570.5484 Density = 0.8643 Ewald error estimate: 0.5682E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 301.12 PRESS = -137.8 Etot = -57720.7840 EKtot = 17536.4587 EPtot = -75257.2427 BOND = 1023.1553 ANGLE = 3181.5831 DIHED = 2491.2036 1-4 NB = 444.1946 1-4 EEL = 44677.4263 VDWAALS = 11234.0206 EELEC = -138561.0226 EHBOND = 0.0000 RESTRAINT = 252.1965 EAMBER (non-restraint) = -75509.4392 EKCMT = 6663.8923 VIRIAL = 7643.8758 VOLUME = 329278.0742 Density = 0.8651 Ewald error estimate: 0.6437E-04 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 27.200 TEMP(K) = 300.38 PRESS = -167.8 Etot = -57597.9932 EKtot = 17493.2058 EPtot = -75091.1990 BOND = 944.8638 ANGLE = 3252.7496 DIHED = 2494.5544 1-4 NB = 445.4208 1-4 EEL = 44548.2680 VDWAALS = 11133.9249 EELEC = -138159.4869 EHBOND = 0.0000 RESTRAINT = 248.5065 EAMBER (non-restraint) = -75339.7055 EKCMT = 6559.8414 VIRIAL = 7751.6969 VOLUME = 328915.8525 Density = 0.8660 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 27.400 TEMP(K) = 300.41 PRESS = -258.5 Etot = -57625.8374 EKtot = 17495.0566 EPtot = -75120.8941 BOND = 989.3747 ANGLE = 3173.6714 DIHED = 2511.3655 1-4 NB = 451.0997 1-4 EEL = 44692.0113 VDWAALS = 10906.7055 EELEC = -138077.8000 EHBOND = 0.0000 RESTRAINT = 232.6779 EAMBER (non-restraint) = -75353.5719 EKCMT = 6642.5832 VIRIAL = 8476.9035 VOLUME = 328654.8152 Density = 0.8667 Ewald error estimate: 0.1074E-03 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 27.600 TEMP(K) = 300.51 PRESS = -244.7 Etot = -57675.7287 EKtot = 17501.2333 EPtot = -75176.9620 BOND = 1014.4191 ANGLE = 3198.1088 DIHED = 2490.8758 1-4 NB = 439.8698 1-4 EEL = 44666.8786 VDWAALS = 10982.9191 EELEC = -138215.2585 EHBOND = 0.0000 RESTRAINT = 245.2253 EAMBER (non-restraint) = -75422.1873 EKCMT = 6663.6030 VIRIAL = 8397.3402 VOLUME = 328143.0229 Density = 0.8681 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 27.800 TEMP(K) = 298.87 PRESS = -241.4 Etot = -57517.2528 EKtot = 17405.6968 EPtot = -74922.9496 BOND = 1001.8844 ANGLE = 3222.5935 DIHED = 2491.8153 1-4 NB = 455.9460 1-4 EEL = 44755.9257 VDWAALS = 10879.6310 EELEC = -137973.4436 EHBOND = 0.0000 RESTRAINT = 242.6980 EAMBER (non-restraint) = -75165.6476 EKCMT = 6557.7927 VIRIAL = 8266.3055 VOLUME = 327860.7029 Density = 0.8688 Ewald error estimate: 0.3550E-04 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 302.76 PRESS = -464.2 Etot = -57416.5472 EKtot = 17632.0843 EPtot = -75048.6315 BOND = 995.8740 ANGLE = 3254.0055 DIHED = 2454.2719 1-4 NB = 421.0031 1-4 EEL = 44546.4184 VDWAALS = 10687.7779 EELEC = -137651.0367 EHBOND = 0.0000 RESTRAINT = 243.0544 EAMBER (non-restraint) = -75291.6860 EKCMT = 6644.9842 VIRIAL = 9926.5209 VOLUME = 327409.2328 Density = 0.8700 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 28.200 TEMP(K) = 303.46 PRESS = -200.5 Etot = -57444.0317 EKtot = 17672.8840 EPtot = -75116.9158 BOND = 945.7659 ANGLE = 3260.9196 DIHED = 2462.7875 1-4 NB = 438.8691 1-4 EEL = 44712.5385 VDWAALS = 10942.1571 EELEC = -138130.6721 EHBOND = 0.0000 RESTRAINT = 250.7186 EAMBER (non-restraint) = -75367.6344 EKCMT = 6651.4787 VIRIAL = 8066.4553 VOLUME = 326872.0913 Density = 0.8714 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 28.400 TEMP(K) = 304.87 PRESS = -395.8 Etot = -57508.1495 EKtot = 17754.6580 EPtot = -75262.8075 BOND = 960.5983 ANGLE = 3286.3787 DIHED = 2476.9573 1-4 NB = 432.2122 1-4 EEL = 44653.5424 VDWAALS = 10886.1568 EELEC = -138182.4684 EHBOND = 0.0000 RESTRAINT = 223.8153 EAMBER (non-restraint) = -75486.6228 EKCMT = 6649.3942 VIRIAL = 9440.1599 VOLUME = 326560.1377 Density = 0.8723 Ewald error estimate: 0.7247E-04 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 28.600 TEMP(K) = 301.87 PRESS = -318.8 Etot = -57572.5894 EKtot = 17580.1233 EPtot = -75152.7127 BOND = 940.9346 ANGLE = 3244.0207 DIHED = 2482.4621 1-4 NB = 435.8311 1-4 EEL = 44658.4723 VDWAALS = 10853.7718 EELEC = -137993.6077 EHBOND = 0.0000 RESTRAINT = 225.4024 EAMBER (non-restraint) = -75378.1151 EKCMT = 6598.3633 VIRIAL = 8843.7516 VOLUME = 326200.6198 Density = 0.8732 Ewald error estimate: 0.5942E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 28.800 TEMP(K) = 302.09 PRESS = -295.7 Etot = -57565.5941 EKtot = 17593.2381 EPtot = -75158.8322 BOND = 923.8674 ANGLE = 3255.0443 DIHED = 2503.4556 1-4 NB = 453.6320 1-4 EEL = 44671.5306 VDWAALS = 10886.7648 EELEC = -138092.5100 EHBOND = 0.0000 RESTRAINT = 239.3832 EAMBER (non-restraint) = -75398.2154 EKCMT = 6673.3525 VIRIAL = 8753.1388 VOLUME = 325734.8269 Density = 0.8745 Ewald error estimate: 0.8644E-05 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 300.42 PRESS = -144.2 Etot = -57745.7616 EKtot = 17495.6252 EPtot = -75241.3869 BOND = 931.1474 ANGLE = 3188.5029 DIHED = 2496.2951 1-4 NB = 438.9327 1-4 EEL = 44791.2672 VDWAALS = 10948.9733 EELEC = -138259.6368 EHBOND = 0.0000 RESTRAINT = 223.1313 EAMBER (non-restraint) = -75464.5182 EKCMT = 6599.8330 VIRIAL = 7613.0312 VOLUME = 325410.0038 Density = 0.8754 Ewald error estimate: 0.2891E-04 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 29.200 TEMP(K) = 301.95 PRESS = -296.0 Etot = -57792.0690 EKtot = 17584.8868 EPtot = -75376.9558 BOND = 984.3847 ANGLE = 3236.5891 DIHED = 2460.6259 1-4 NB = 422.2532 1-4 EEL = 44528.1467 VDWAALS = 10972.9487 EELEC = -138212.8524 EHBOND = 0.0000 RESTRAINT = 230.9482 EAMBER (non-restraint) = -75607.9041 EKCMT = 6653.3228 VIRIAL = 8731.3149 VOLUME = 325138.3685 Density = 0.8761 Ewald error estimate: 0.6174E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 29.400 TEMP(K) = 300.35 PRESS = -293.2 Etot = -57887.4569 EKtot = 17491.5151 EPtot = -75378.9720 BOND = 977.8634 ANGLE = 3195.2832 DIHED = 2482.9351 1-4 NB = 452.2524 1-4 EEL = 44848.9344 VDWAALS = 10952.6359 EELEC = -138513.1989 EHBOND = 0.0000 RESTRAINT = 224.3225 EAMBER (non-restraint) = -75603.2945 EKCMT = 6663.7477 VIRIAL = 8719.8130 VOLUME = 324733.5419 Density = 0.8772 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 29.600 TEMP(K) = 299.54 PRESS = -83.1 Etot = -57869.0094 EKtot = 17444.6498 EPtot = -75313.6591 BOND = 986.5163 ANGLE = 3241.2654 DIHED = 2468.4150 1-4 NB = 446.1134 1-4 EEL = 44759.6782 VDWAALS = 11106.3958 EELEC = -138571.3629 EHBOND = 0.0000 RESTRAINT = 249.3197 EAMBER (non-restraint) = -75562.9788 EKCMT = 6527.7625 VIRIAL = 7109.7041 VOLUME = 324385.7792 Density = 0.8781 Ewald error estimate: 0.6694E-05 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 29.800 TEMP(K) = 300.05 PRESS = -258.2 Etot = -57794.0260 EKtot = 17474.4787 EPtot = -75268.5046 BOND = 1009.7596 ANGLE = 3288.0576 DIHED = 2449.4820 1-4 NB = 427.6135 1-4 EEL = 44684.6061 VDWAALS = 10886.6225 EELEC = -138260.8915 EHBOND = 0.0000 RESTRAINT = 246.2457 EAMBER (non-restraint) = -75514.7503 EKCMT = 6549.4098 VIRIAL = 8355.5777 VOLUME = 324044.9566 Density = 0.8790 Ewald error estimate: 0.3543E-04 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 301.28 PRESS = -110.9 Etot = -57833.5331 EKtot = 17545.6623 EPtot = -75379.1953 BOND = 969.0795 ANGLE = 3293.3011 DIHED = 2468.5244 1-4 NB = 436.1254 1-4 EEL = 44664.8351 VDWAALS = 11079.1944 EELEC = -138544.8458 EHBOND = 0.0000 RESTRAINT = 254.5906 EAMBER (non-restraint) = -75633.7859 EKCMT = 6490.3480 VIRIAL = 7265.8080 VOLUME = 323759.2912 Density = 0.8798 Ewald error estimate: 0.5545E-04 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 30.200 TEMP(K) = 301.65 PRESS = -202.5 Etot = -57855.4029 EKtot = 17567.1266 EPtot = -75422.5295 BOND = 1017.4934 ANGLE = 3226.7459 DIHED = 2486.3682 1-4 NB = 440.8329 1-4 EEL = 44675.2187 VDWAALS = 10920.5391 EELEC = -138440.5695 EHBOND = 0.0000 RESTRAINT = 250.8419 EAMBER (non-restraint) = -75673.3714 EKCMT = 6499.6229 VIRIAL = 7914.0982 VOLUME = 323529.7051 Density = 0.8804 Ewald error estimate: 0.3511E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 30.400 TEMP(K) = 301.54 PRESS = -268.8 Etot = -57827.0641 EKtot = 17561.0628 EPtot = -75388.1269 BOND = 1005.2182 ANGLE = 3275.4998 DIHED = 2479.0135 1-4 NB = 429.1682 1-4 EEL = 44620.5547 VDWAALS = 11011.6750 EELEC = -138462.6998 EHBOND = 0.0000 RESTRAINT = 253.4434 EAMBER (non-restraint) = -75641.5703 EKCMT = 6558.8997 VIRIAL = 8434.4350 VOLUME = 323152.1918 Density = 0.8815 Ewald error estimate: 0.3779E-04 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 30.600 TEMP(K) = 300.49 PRESS = -87.5 Etot = -57936.9536 EKtot = 17499.5363 EPtot = -75436.4899 BOND = 967.4941 ANGLE = 3262.6144 DIHED = 2488.6223 1-4 NB = 431.8438 1-4 EEL = 44674.6022 VDWAALS = 11125.4198 EELEC = -138639.1442 EHBOND = 0.0000 RESTRAINT = 252.0576 EAMBER (non-restraint) = -75688.5475 EKCMT = 6459.5956 VIRIAL = 7069.8121 VOLUME = 322816.2345 Density = 0.8824 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 30.800 TEMP(K) = 302.75 PRESS = -246.9 Etot = -57873.7635 EKtot = 17631.5994 EPtot = -75505.3628 BOND = 974.0954 ANGLE = 3290.0445 DIHED = 2473.4103 1-4 NB = 432.2588 1-4 EEL = 44595.2881 VDWAALS = 10887.1685 EELEC = -138413.6918 EHBOND = 0.0000 RESTRAINT = 256.0634 EAMBER (non-restraint) = -75761.4262 EKCMT = 6633.5486 VIRIAL = 8352.4911 VOLUME = 322495.0668 Density = 0.8833 Ewald error estimate: 0.3512E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 299.71 PRESS = -187.4 Etot = -57991.3388 EKtot = 17454.6611 EPtot = -75445.9999 BOND = 983.9975 ANGLE = 3277.5749 DIHED = 2455.4956 1-4 NB = 425.4380 1-4 EEL = 44631.8714 VDWAALS = 11014.8777 EELEC = -138482.7539 EHBOND = 0.0000 RESTRAINT = 247.4989 EAMBER (non-restraint) = -75693.4988 EKCMT = 6551.1448 VIRIAL = 7855.6281 VOLUME = 322331.5103 Density = 0.8837 Ewald error estimate: 0.7456E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 31.200 TEMP(K) = 298.74 PRESS = -300.9 Etot = -58001.9793 EKtot = 17397.9292 EPtot = -75399.9085 BOND = 1020.7319 ANGLE = 3260.4662 DIHED = 2445.4922 1-4 NB = 432.1327 1-4 EEL = 44709.1157 VDWAALS = 10955.3997 EELEC = -138480.4679 EHBOND = 0.0000 RESTRAINT = 257.2209 EAMBER (non-restraint) = -75657.1294 EKCMT = 6579.0474 VIRIAL = 8670.3790 VOLUME = 321865.9384 Density = 0.8850 Ewald error estimate: 0.1254E-03 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 31.400 TEMP(K) = 298.41 PRESS = -452.2 Etot = -57877.7752 EKtot = 17378.5208 EPtot = -75256.2960 BOND = 1031.7066 ANGLE = 3208.8872 DIHED = 2466.3761 1-4 NB = 437.2471 1-4 EEL = 44784.1823 VDWAALS = 10777.9779 EELEC = -138223.8464 EHBOND = 0.0000 RESTRAINT = 261.1731 EAMBER (non-restraint) = -75517.4691 EKCMT = 6501.6848 VIRIAL = 9640.2043 VOLUME = 321468.7374 Density = 0.8861 Ewald error estimate: 0.3512E-04 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 31.600 TEMP(K) = 300.07 PRESS = -444.7 Etot = -57904.6809 EKtot = 17475.2554 EPtot = -75379.9363 BOND = 962.5296 ANGLE = 3114.5162 DIHED = 2479.2155 1-4 NB = 448.6051 1-4 EEL = 44877.6503 VDWAALS = 10864.2972 EELEC = -138376.6202 EHBOND = 0.0000 RESTRAINT = 249.8699 EAMBER (non-restraint) = -75629.8062 EKCMT = 6525.1800 VIRIAL = 9606.1410 VOLUME = 320881.7171 Density = 0.8877 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 31.800 TEMP(K) = 298.11 PRESS = -245.2 Etot = -57940.9089 EKtot = 17361.4613 EPtot = -75302.3702 BOND = 1009.8672 ANGLE = 3205.4426 DIHED = 2484.0445 1-4 NB = 428.0182 1-4 EEL = 44746.1089 VDWAALS = 10995.7519 EELEC = -138415.9705 EHBOND = 0.0000 RESTRAINT = 244.3669 EAMBER (non-restraint) = -75546.7371 EKCMT = 6478.0197 VIRIAL = 8174.1821 VOLUME = 320395.7037 Density = 0.8891 Ewald error estimate: 0.6887E-04 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 298.50 PRESS = -296.8 Etot = -57839.1178 EKtot = 17383.9511 EPtot = -75223.0689 BOND = 1010.3522 ANGLE = 3213.2406 DIHED = 2463.1161 1-4 NB = 440.1743 1-4 EEL = 44596.9594 VDWAALS = 11058.5693 EELEC = -138261.5547 EHBOND = 0.0000 RESTRAINT = 256.0738 EAMBER (non-restraint) = -75479.1427 EKCMT = 6479.0244 VIRIAL = 8529.1534 VOLUME = 319949.7639 Density = 0.8903 Ewald error estimate: 0.4043E-04 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 32.200 TEMP(K) = 301.11 PRESS = -124.1 Etot = -57850.1314 EKtot = 17535.9090 EPtot = -75386.0404 BOND = 1036.2115 ANGLE = 3171.9628 DIHED = 2485.2867 1-4 NB = 426.7125 1-4 EEL = 44614.3778 VDWAALS = 11109.4631 EELEC = -138464.6871 EHBOND = 0.0000 RESTRAINT = 234.6325 EAMBER (non-restraint) = -75620.6729 EKCMT = 6572.5637 VIRIAL = 7428.5368 VOLUME = 319454.8531 Density = 0.8917 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 32.400 TEMP(K) = 302.64 PRESS = -343.0 Etot = -57834.3218 EKtot = 17624.8954 EPtot = -75459.2172 BOND = 1038.5484 ANGLE = 3231.1526 DIHED = 2489.5730 1-4 NB = 446.6381 1-4 EEL = 44809.0220 VDWAALS = 10925.4044 EELEC = -138642.0058 EHBOND = 0.0000 RESTRAINT = 242.4499 EAMBER (non-restraint) = -75701.6671 EKCMT = 6646.7965 VIRIAL = 9009.0251 VOLUME = 319015.1842 Density = 0.8929 Ewald error estimate: 0.3733E-04 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 32.600 TEMP(K) = 301.23 PRESS = -429.4 Etot = -57879.9084 EKtot = 17543.1345 EPtot = -75423.0429 BOND = 984.3986 ANGLE = 3222.7048 DIHED = 2444.5333 1-4 NB = 417.5272 1-4 EEL = 44533.2750 VDWAALS = 10838.4215 EELEC = -138090.7297 EHBOND = 0.0000 RESTRAINT = 226.8264 EAMBER (non-restraint) = -75649.8693 EKCMT = 6586.8381 VIRIAL = 9540.7815 VOLUME = 318594.6440 Density = 0.8941 Ewald error estimate: 0.9711E-04 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 32.800 TEMP(K) = 301.18 PRESS = -529.8 Etot = -57856.2501 EKtot = 17540.2958 EPtot = -75396.5459 BOND = 1013.0106 ANGLE = 3283.2004 DIHED = 2448.1032 1-4 NB = 434.4448 1-4 EEL = 44605.7205 VDWAALS = 10670.1526 EELEC = -138103.5866 EHBOND = 0.0000 RESTRAINT = 252.4086 EAMBER (non-restraint) = -75648.9545 EKCMT = 6603.6896 VIRIAL = 10242.4325 VOLUME = 318100.1932 Density = 0.8955 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 301.06 PRESS = -307.1 Etot = -57771.1488 EKtot = 17532.8009 EPtot = -75303.9497 BOND = 1001.8858 ANGLE = 3351.7187 DIHED = 2514.8004 1-4 NB = 433.3512 1-4 EEL = 44560.2617 VDWAALS = 11000.6798 EELEC = -138423.2196 EHBOND = 0.0000 RESTRAINT = 256.5723 EAMBER (non-restraint) = -75560.5220 EKCMT = 6481.1918 VIRIAL = 8586.8858 VOLUME = 317526.3187 Density = 0.8971 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 33.200 TEMP(K) = 301.02 PRESS = -205.3 Etot = -57770.3057 EKtot = 17530.7973 EPtot = -75301.1030 BOND = 997.6232 ANGLE = 3360.7000 DIHED = 2471.5164 1-4 NB = 435.8385 1-4 EEL = 44713.9523 VDWAALS = 10961.9439 EELEC = -138480.2530 EHBOND = 0.0000 RESTRAINT = 237.5757 EAMBER (non-restraint) = -75538.6787 EKCMT = 6553.8604 VIRIAL = 7959.4094 VOLUME = 317106.4745 Density = 0.8983 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 33.400 TEMP(K) = 301.65 PRESS = -416.0 Etot = -57740.2800 EKtot = 17567.4890 EPtot = -75307.7690 BOND = 970.2142 ANGLE = 3232.2293 DIHED = 2456.0751 1-4 NB = 431.9010 1-4 EEL = 44469.6133 VDWAALS = 10866.1137 EELEC = -137987.9430 EHBOND = 0.0000 RESTRAINT = 254.0274 EAMBER (non-restraint) = -75561.7964 EKCMT = 6564.6575 VIRIAL = 9407.9678 VOLUME = 316529.1706 Density = 0.8999 Ewald error estimate: 0.4954E-05 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 33.600 TEMP(K) = 302.54 PRESS = -305.7 Etot = -57683.9405 EKtot = 17619.3612 EPtot = -75303.3017 BOND = 1017.9102 ANGLE = 3273.2793 DIHED = 2444.7362 1-4 NB = 438.8422 1-4 EEL = 44641.8119 VDWAALS = 10994.9041 EELEC = -138350.4581 EHBOND = 0.0000 RESTRAINT = 235.6725 EAMBER (non-restraint) = -75538.9743 EKCMT = 6532.1783 VIRIAL = 8618.7572 VOLUME = 316132.0843 Density = 0.9010 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 33.800 TEMP(K) = 302.11 PRESS = -110.4 Etot = -57642.1136 EKtot = 17594.3416 EPtot = -75236.4552 BOND = 1003.8724 ANGLE = 3222.5714 DIHED = 2425.2028 1-4 NB = 420.5631 1-4 EEL = 44583.8365 VDWAALS = 10959.5031 EELEC = -138094.6655 EHBOND = 0.0000 RESTRAINT = 242.6611 EAMBER (non-restraint) = -75479.1163 EKCMT = 6625.8798 VIRIAL = 7378.6621 VOLUME = 315700.2200 Density = 0.9023 Ewald error estimate: 0.5468E-04 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 302.53 PRESS = -185.5 Etot = -57595.6708 EKtot = 17618.4289 EPtot = -75214.0997 BOND = 977.9275 ANGLE = 3298.9245 DIHED = 2486.9308 1-4 NB = 421.5116 1-4 EEL = 44676.7136 VDWAALS = 11045.6315 EELEC = -138375.6037 EHBOND = 0.0000 RESTRAINT = 253.8646 EAMBER (non-restraint) = -75467.9643 EKCMT = 6612.3189 VIRIAL = 7875.6700 VOLUME = 315447.5786 Density = 0.9030 Ewald error estimate: 0.5711E-04 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 34.200 TEMP(K) = 302.53 PRESS = -382.9 Etot = -57607.3339 EKtot = 17618.8055 EPtot = -75226.1394 BOND = 986.6405 ANGLE = 3291.2235 DIHED = 2473.2211 1-4 NB = 428.7162 1-4 EEL = 44615.5982 VDWAALS = 10935.6312 EELEC = -138201.6672 EHBOND = 0.0000 RESTRAINT = 244.4971 EAMBER (non-restraint) = -75470.6365 EKCMT = 6607.2684 VIRIAL = 9213.3719 VOLUME = 315198.6591 Density = 0.9037 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 34.400 TEMP(K) = 303.78 PRESS = -29.1 Etot = -57680.0847 EKtot = 17691.5343 EPtot = -75371.6189 BOND = 997.1242 ANGLE = 3200.4965 DIHED = 2488.6369 1-4 NB = 441.3512 1-4 EEL = 44782.3754 VDWAALS = 11281.0798 EELEC = -138833.9448 EHBOND = 0.0000 RESTRAINT = 271.2617 EAMBER (non-restraint) = -75642.8807 EKCMT = 6700.4697 VIRIAL = 6898.4368 VOLUME = 314775.6569 Density = 0.9049 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 34.600 TEMP(K) = 302.46 PRESS = -558.0 Etot = -57635.5488 EKtot = 17614.3277 EPtot = -75249.8764 BOND = 962.9006 ANGLE = 3242.5414 DIHED = 2489.0331 1-4 NB = 459.5098 1-4 EEL = 44789.3316 VDWAALS = 10485.5829 EELEC = -137945.0617 EHBOND = 0.0000 RESTRAINT = 266.2858 EAMBER (non-restraint) = -75516.1623 EKCMT = 6578.7368 VIRIAL = 10364.3380 VOLUME = 314215.9568 Density = 0.9065 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 34.800 TEMP(K) = 301.66 PRESS = -267.9 Etot = -57730.4181 EKtot = 17567.7738 EPtot = -75298.1919 BOND = 978.8714 ANGLE = 3255.3465 DIHED = 2490.0346 1-4 NB = 439.7953 1-4 EEL = 44590.3728 VDWAALS = 10917.6694 EELEC = -138205.2557 EHBOND = 0.0000 RESTRAINT = 234.9739 EAMBER (non-restraint) = -75533.1657 EKCMT = 6682.4288 VIRIAL = 8496.8156 VOLUME = 313677.5262 Density = 0.9081 Ewald error estimate: 0.2747E-05 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 302.24 PRESS = -420.8 Etot = -57861.8269 EKtot = 17601.5955 EPtot = -75463.4224 BOND = 1013.6763 ANGLE = 3213.3210 DIHED = 2494.9961 1-4 NB = 434.1451 1-4 EEL = 44631.0064 VDWAALS = 10889.9686 EELEC = -138389.4536 EHBOND = 0.0000 RESTRAINT = 248.9179 EAMBER (non-restraint) = -75712.3403 EKCMT = 6630.1875 VIRIAL = 9475.6707 VOLUME = 313214.8348 Density = 0.9094 Ewald error estimate: 0.4167E-04 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 35.200 TEMP(K) = 300.60 PRESS = -86.5 Etot = -57884.1313 EKtot = 17506.3332 EPtot = -75390.4645 BOND = 994.7958 ANGLE = 3204.8503 DIHED = 2467.8030 1-4 NB = 453.5025 1-4 EEL = 44813.2252 VDWAALS = 11051.3417 EELEC = -138605.2686 EHBOND = 0.0000 RESTRAINT = 229.2856 EAMBER (non-restraint) = -75619.7500 EKCMT = 6533.7630 VIRIAL = 7118.1175 VOLUME = 313003.9857 Density = 0.9101 Ewald error estimate: 0.3801E-04 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 35.400 TEMP(K) = 301.06 PRESS = -177.4 Etot = -57859.0094 EKtot = 17533.2056 EPtot = -75392.2151 BOND = 991.5590 ANGLE = 3266.1761 DIHED = 2458.5883 1-4 NB = 465.4692 1-4 EEL = 44867.4853 VDWAALS = 11051.4361 EELEC = -138730.4516 EHBOND = 0.0000 RESTRAINT = 237.5225 EAMBER (non-restraint) = -75629.7376 EKCMT = 6477.0395 VIRIAL = 7675.2241 VOLUME = 312856.8482 Density = 0.9105 Ewald error estimate: 0.3200E-04 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 35.600 TEMP(K) = 300.92 PRESS = -479.0 Etot = -58024.0574 EKtot = 17524.5990 EPtot = -75548.6563 BOND = 973.1828 ANGLE = 3212.5703 DIHED = 2457.8601 1-4 NB = 429.0662 1-4 EEL = 44695.6328 VDWAALS = 10788.7975 EELEC = -138341.3868 EHBOND = 0.0000 RESTRAINT = 235.6207 EAMBER (non-restraint) = -75784.2770 EKCMT = 6543.1835 VIRIAL = 9774.1075 VOLUME = 312378.2872 Density = 0.9119 Ewald error estimate: 0.1109E-03 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 35.800 TEMP(K) = 299.43 PRESS = -360.0 Etot = -58003.3654 EKtot = 17438.2244 EPtot = -75441.5898 BOND = 993.7542 ANGLE = 3237.8603 DIHED = 2489.2591 1-4 NB = 458.5675 1-4 EEL = 44872.4529 VDWAALS = 10743.1236 EELEC = -138477.2737 EHBOND = 0.0000 RESTRAINT = 240.6664 EAMBER (non-restraint) = -75682.2561 EKCMT = 6444.1194 VIRIAL = 8868.4595 VOLUME = 311865.7628 Density = 0.9134 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 299.70 PRESS = -424.8 Etot = -58085.6528 EKtot = 17454.0355 EPtot = -75539.6883 BOND = 974.4235 ANGLE = 3247.9451 DIHED = 2491.6617 1-4 NB = 442.2195 1-4 EEL = 44850.1736 VDWAALS = 10805.7410 EELEC = -138587.5402 EHBOND = 0.0000 RESTRAINT = 235.6875 EAMBER (non-restraint) = -75775.3758 EKCMT = 6534.5243 VIRIAL = 9391.2111 VOLUME = 311493.7197 Density = 0.9145 Ewald error estimate: 0.1072E-03 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 36.200 TEMP(K) = 298.42 PRESS = -259.3 Etot = -58237.0552 EKtot = 17379.2077 EPtot = -75616.2629 BOND = 981.4878 ANGLE = 3264.4491 DIHED = 2465.0160 1-4 NB = 440.9523 1-4 EEL = 44778.5264 VDWAALS = 10986.1819 EELEC = -138772.7856 EHBOND = 0.0000 RESTRAINT = 239.9093 EAMBER (non-restraint) = -75856.1721 EKCMT = 6521.7473 VIRIAL = 8263.1651 VOLUME = 311072.9852 Density = 0.9157 Ewald error estimate: 0.3879E-04 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 36.400 TEMP(K) = 299.23 PRESS = -374.0 Etot = -58292.3981 EKtot = 17426.7105 EPtot = -75719.1085 BOND = 989.4620 ANGLE = 3286.6552 DIHED = 2462.7696 1-4 NB = 438.6967 1-4 EEL = 44747.8487 VDWAALS = 11099.4015 EELEC = -138992.3624 EHBOND = 0.0000 RESTRAINT = 248.4201 EAMBER (non-restraint) = -75967.5286 EKCMT = 6418.4893 VIRIAL = 8927.0109 VOLUME = 310682.0235 Density = 0.9169 Ewald error estimate: 0.8002E-05 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 36.600 TEMP(K) = 300.19 PRESS = -283.7 Etot = -58293.8631 EKtot = 17482.0887 EPtot = -75775.9518 BOND = 963.0546 ANGLE = 3198.3480 DIHED = 2456.0733 1-4 NB = 431.0910 1-4 EEL = 44717.2266 VDWAALS = 11013.6529 EELEC = -138791.8648 EHBOND = 0.0000 RESTRAINT = 236.4667 EAMBER (non-restraint) = -76012.4184 EKCMT = 6506.0805 VIRIAL = 8407.2164 VOLUME = 310337.2864 Density = 0.9179 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 36.800 TEMP(K) = 297.54 PRESS = -285.9 Etot = -58324.3600 EKtot = 17327.8317 EPtot = -75652.1917 BOND = 939.9947 ANGLE = 3237.6817 DIHED = 2444.9646 1-4 NB = 421.2042 1-4 EEL = 44776.0893 VDWAALS = 11062.0595 EELEC = -138772.9581 EHBOND = 0.0000 RESTRAINT = 238.7723 EAMBER (non-restraint) = -75890.9641 EKCMT = 6456.5841 VIRIAL = 8369.1374 VOLUME = 309870.3217 Density = 0.9193 Ewald error estimate: 0.5702E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 301.39 PRESS = -381.4 Etot = -58239.3914 EKtot = 17551.9533 EPtot = -75791.3447 BOND = 927.6027 ANGLE = 3226.8745 DIHED = 2478.4371 1-4 NB = 454.1056 1-4 EEL = 44753.5775 VDWAALS = 10970.3156 EELEC = -138848.7168 EHBOND = 0.0000 RESTRAINT = 246.4591 EAMBER (non-restraint) = -76037.8038 EKCMT = 6603.6462 VIRIAL = 9150.1388 VOLUME = 309232.0163 Density = 0.9212 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 37.200 TEMP(K) = 300.88 PRESS = -175.6 Etot = -58201.7673 EKtot = 17522.7827 EPtot = -75724.5499 BOND = 949.3587 ANGLE = 3223.5595 DIHED = 2471.7086 1-4 NB = 454.0987 1-4 EEL = 44796.3009 VDWAALS = 11061.1398 EELEC = -138926.4263 EHBOND = 0.0000 RESTRAINT = 245.7101 EAMBER (non-restraint) = -75970.2600 EKCMT = 6480.6751 VIRIAL = 7652.1536 VOLUME = 308910.9282 Density = 0.9221 Ewald error estimate: 0.3602E-04 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 37.400 TEMP(K) = 300.67 PRESS = -250.7 Etot = -58264.7095 EKtot = 17510.5454 EPtot = -75775.2550 BOND = 1009.6146 ANGLE = 3200.5304 DIHED = 2476.3832 1-4 NB = 439.3775 1-4 EEL = 44676.0177 VDWAALS = 11096.0024 EELEC = -138923.6332 EHBOND = 0.0000 RESTRAINT = 250.4525 EAMBER (non-restraint) = -76025.7074 EKCMT = 6698.6346 VIRIAL = 8369.0160 VOLUME = 308573.5653 Density = 0.9231 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 37.600 TEMP(K) = 300.29 PRESS = -423.7 Etot = -58307.9208 EKtot = 17488.3481 EPtot = -75796.2689 BOND = 1013.2169 ANGLE = 3219.8484 DIHED = 2457.4052 1-4 NB = 426.9608 1-4 EEL = 44638.2281 VDWAALS = 11008.5180 EELEC = -138825.9644 EHBOND = 0.0000 RESTRAINT = 265.5182 EAMBER (non-restraint) = -76061.7871 EKCMT = 6533.2631 VIRIAL = 9351.8354 VOLUME = 308119.5555 Density = 0.9245 Ewald error estimate: 0.1399E-03 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 37.800 TEMP(K) = 298.60 PRESS = -395.3 Etot = -58333.0544 EKtot = 17389.5249 EPtot = -75722.5793 BOND = 992.6045 ANGLE = 3206.7728 DIHED = 2457.3551 1-4 NB = 415.6705 1-4 EEL = 44624.5729 VDWAALS = 10879.5945 EELEC = -138533.9749 EHBOND = 0.0000 RESTRAINT = 234.8252 EAMBER (non-restraint) = -75957.4046 EKCMT = 6544.4998 VIRIAL = 9170.5190 VOLUME = 307656.5392 Density = 0.9259 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 301.05 PRESS = -380.1 Etot = -58385.4815 EKtot = 17532.2091 EPtot = -75917.6907 BOND = 983.8518 ANGLE = 3106.8512 DIHED = 2439.2932 1-4 NB = 435.1981 1-4 EEL = 44766.1473 VDWAALS = 10794.3859 EELEC = -138688.3431 EHBOND = 0.0000 RESTRAINT = 244.9250 EAMBER (non-restraint) = -76162.6157 EKCMT = 6604.7824 VIRIAL = 9124.9480 VOLUME = 307112.3759 Density = 0.9275 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 38.200 TEMP(K) = 301.28 PRESS = -377.7 Etot = -58401.9688 EKtot = 17545.9903 EPtot = -75947.9591 BOND = 967.9861 ANGLE = 3068.1937 DIHED = 2460.1516 1-4 NB = 458.8876 1-4 EEL = 44766.8273 VDWAALS = 10894.5383 EELEC = -138817.3370 EHBOND = 0.0000 RESTRAINT = 252.7933 EAMBER (non-restraint) = -76200.7524 EKCMT = 6596.0340 VIRIAL = 9096.5119 VOLUME = 306582.8285 Density = 0.9291 Ewald error estimate: 0.5443E-04 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 38.400 TEMP(K) = 299.55 PRESS = -286.0 Etot = -58310.7854 EKtot = 17445.0240 EPtot = -75755.8094 BOND = 999.6706 ANGLE = 3185.7275 DIHED = 2456.4452 1-4 NB = 436.7349 1-4 EEL = 44676.6538 VDWAALS = 10874.0466 EELEC = -138633.3552 EHBOND = 0.0000 RESTRAINT = 248.2673 EAMBER (non-restraint) = -76004.0767 EKCMT = 6552.1638 VIRIAL = 8443.1803 VOLUME = 306210.3264 Density = 0.9302 Ewald error estimate: 0.1135E-03 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 38.600 TEMP(K) = 301.06 PRESS = -279.3 Etot = -58160.0683 EKtot = 17532.8240 EPtot = -75692.8923 BOND = 952.4974 ANGLE = 3211.0514 DIHED = 2466.9237 1-4 NB = 440.6770 1-4 EEL = 44696.0365 VDWAALS = 10988.9761 EELEC = -138705.0001 EHBOND = 0.0000 RESTRAINT = 255.9459 EAMBER (non-restraint) = -75948.8381 EKCMT = 6571.2499 VIRIAL = 8415.0613 VOLUME = 305769.2022 Density = 0.9316 Ewald error estimate: 0.5584E-04 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 38.800 TEMP(K) = 301.70 PRESS = -327.9 Etot = -58396.3026 EKtot = 17570.5823 EPtot = -75966.8850 BOND = 985.4516 ANGLE = 3204.9868 DIHED = 2465.0140 1-4 NB = 436.7504 1-4 EEL = 44604.9583 VDWAALS = 11105.2156 EELEC = -139014.6252 EHBOND = 0.0000 RESTRAINT = 245.3635 EAMBER (non-restraint) = -76212.2485 EKCMT = 6579.6397 VIRIAL = 8740.8475 VOLUME = 305285.9018 Density = 0.9331 Ewald error estimate: 0.2913E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 300.41 PRESS = -138.8 Etot = -58374.5440 EKtot = 17495.1174 EPtot = -75869.6614 BOND = 978.9823 ANGLE = 3225.8740 DIHED = 2488.3635 1-4 NB = 444.5005 1-4 EEL = 44770.0076 VDWAALS = 11140.4469 EELEC = -139167.9689 EHBOND = 0.0000 RESTRAINT = 250.1328 EAMBER (non-restraint) = -76119.7942 EKCMT = 6522.5306 VIRIAL = 7436.6536 VOLUME = 304973.4824 Density = 0.9340 Ewald error estimate: 0.9165E-05 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 39.200 TEMP(K) = 300.83 PRESS = -294.5 Etot = -58430.1045 EKtot = 17519.8223 EPtot = -75949.9268 BOND = 990.6641 ANGLE = 3153.9993 DIHED = 2456.4079 1-4 NB = 448.0363 1-4 EEL = 44771.3968 VDWAALS = 10970.9329 EELEC = -138997.7016 EHBOND = 0.0000 RESTRAINT = 256.3375 EAMBER (non-restraint) = -76206.2643 EKCMT = 6558.8879 VIRIAL = 8495.8110 VOLUME = 304566.7461 Density = 0.9353 Ewald error estimate: 0.1045E-03 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 39.400 TEMP(K) = 301.70 PRESS = -81.3 Etot = -58309.8149 EKtot = 17570.1401 EPtot = -75879.9550 BOND = 993.7265 ANGLE = 3176.4157 DIHED = 2463.4571 1-4 NB = 450.9045 1-4 EEL = 44648.5997 VDWAALS = 11093.0888 EELEC = -138961.9428 EHBOND = 0.0000 RESTRAINT = 255.7956 EAMBER (non-restraint) = -76135.7506 EKCMT = 6556.1633 VIRIAL = 7090.7063 VOLUME = 304418.0629 Density = 0.9357 Ewald error estimate: 0.3280E-04 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 39.600 TEMP(K) = 300.14 PRESS = -260.9 Etot = -58252.9177 EKtot = 17479.6704 EPtot = -75732.5881 BOND = 992.2334 ANGLE = 3272.0863 DIHED = 2488.4571 1-4 NB = 426.1728 1-4 EEL = 44726.4399 VDWAALS = 11094.3766 EELEC = -138975.9817 EHBOND = 0.0000 RESTRAINT = 243.6275 EAMBER (non-restraint) = -75976.2156 EKCMT = 6498.2504 VIRIAL = 8211.2962 VOLUME = 304104.2719 Density = 0.9367 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 39.800 TEMP(K) = 300.78 PRESS = -112.0 Etot = -58200.5682 EKtot = 17516.8602 EPtot = -75717.4284 BOND = 994.5106 ANGLE = 3266.4971 DIHED = 2472.6734 1-4 NB = 447.3735 1-4 EEL = 44633.8041 VDWAALS = 10927.4489 EELEC = -138699.0045 EHBOND = 0.0000 RESTRAINT = 239.2685 EAMBER (non-restraint) = -75956.6969 EKCMT = 6597.9114 VIRIAL = 7332.5853 VOLUME = 303814.7061 Density = 0.9376 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 301.11 PRESS = -182.4 Etot = -58310.6713 EKtot = 17535.9611 EPtot = -75846.6324 BOND = 993.9238 ANGLE = 3268.9883 DIHED = 2483.6854 1-4 NB = 433.4963 1-4 EEL = 44611.5969 VDWAALS = 11083.4788 EELEC = -138950.3688 EHBOND = 0.0000 RESTRAINT = 228.5671 EAMBER (non-restraint) = -76075.1994 EKCMT = 6629.2366 VIRIAL = 7825.2308 VOLUME = 303682.9001 Density = 0.9380 Ewald error estimate: 0.4318E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100 S T E P S NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 300.60 PRESS = -296.6 Etot = -57805.4805 EKtot = 17506.3542 EPtot = -75311.8347 BOND = 982.2798 ANGLE = 3231.9780 DIHED = 2471.7341 1-4 NB = 437.6889 1-4 EEL = 44690.5441 VDWAALS = 10962.4687 EELEC = -138331.0926 EHBOND = 0.0000 RESTRAINT = 242.5644 EAMBER (non-restraint) = -75554.3991 EKCMT = 6569.2982 VIRIAL = 8646.8684 VOLUME = 323595.8881 Density = 0.8815 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 1.42 PRESS = 118.3 Etot = 306.9643 EKtot = 82.6650 EPtot = 302.7699 BOND = 25.5949 ANGLE = 46.3938 DIHED = 17.0759 1-4 NB = 11.0516 1-4 EEL = 90.6490 VDWAALS = 132.8098 EELEC = 359.9680 EHBOND = 0.0000 RESTRAINT = 12.5288 EAMBER (non-restraint) = 290.2411 EKCMT = 65.8728 VIRIAL = 845.0194 VOLUME = 12072.1421 Density = 0.0328 Ewald error estimate: 0.3446E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 20.37 44.90 | Nonbond 22.65 49.93 | Bond 0.01 0.01 | Angle 0.10 0.22 | Dihedral 0.51 1.13 | Shake 0.06 0.14 | RunMD 1.62 3.57 | Other 0.05 0.10 | ------------------------------ | Total 45.38 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 1.31 2.88 | Build List 1.83 4.04 | --------------------------------- | Total 3.14 6.92 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 13.82 30.45 | Exclude Masked 0.24 0.52 | Other 0.88 1.94 | --------------------------------- | Total 14.93 32.91 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 0.37 0.82 | Grid Charges 0.30 0.67 | Scalar Sum 0.36 0.80 | Gradient Sum 0.42 0.92 | FFT 2.64 5.82 | --------------------------------- | Total 4.10 9.03 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 0.13 0.29 | Image Reassign 0.33 0.73 | FFT Reassign 0.01 0.02 | ------------------------------------ | Total 0.47 1.03 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 9900 steps: | Elapsed(s) = 46.55 Per Step(ms) = 4.70 | ns/day = 36.75 seconds/ns = 2351.24 | | Average timings for all steps: | Elapsed(s) = 47.18 Per Step(ms) = 4.72 | ns/day = 36.63 seconds/ns = 2358.80 | ----------------------------------------------------- | Master Setup CPU time: 1.31 seconds | Master NonSetup CPU time: 44.42 seconds | Master Total CPU time: 45.73 seconds 0.01 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 47 seconds | Master Total wall time: 49 seconds 0.01 hours