------------------------------------------------------- Amber 18 SANDER 2018 ------------------------------------------------------- | Run on 02/23/2021 at 11:40:23 | Executable path: /opt/apps/amber18-plumed/bin/sander.MPI | Working directory: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER | Hostname: n9.jnu.ac.in [-O]verwriting output File Assignments: | MDIN: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md2.in | MDOUT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md2.mdout |INPCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md1.rst | PARM: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/complex.prmtop |RESTRT: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md2.rst | REFC: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md1.rst | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md2.mdcrd |MDINFO: /home/sens/AATTC_EG/D_DNA25EG/Equib_test_SANDER/NPT_md2.info | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | REMLOG: rem.log | REMTYPE: rem.type | REMSTRIP: | SAVEENE: saveene |CLUSTERINF: cluster.info | RESERVOIR: reserv/frame | REMDDIM: 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 -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting box info from netcdf restart file | NetCDF restart box info found |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 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 | Memory Use Allocated | Real 2095517 | Hollerith 90007 | Integer 1591232 | Max Pairs 176409 | nblistReal 330768 | nblist Int 995264 | Total 30099 kbytes | 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 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 = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 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 | MPI Timing options: | profile_mpi = 0 | INFO: Old style inpcrd file read LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES defa ----- 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 | Atom division among processors: | 0 379 758 994 1224 1454 1684 1914 | 2144 2374 2604 2834 3064 3294 3524 3754 | 3984 4214 4444 4674 4904 5134 5364 5594 | 5824 6054 6284 6514 6744 6974 7204 7434 | 7664 7894 8124 8352 8580 8808 9033 9258 | 9486 9711 9936 10164 10389 10614 10842 11067 | 11292 11520 11745 11970 12198 12423 12648 12876 | 13101 13326 13554 13779 14004 14232 14457 14682 | 14910 15135 15360 15588 15813 16038 16266 16491 | 16716 16944 17169 17394 17622 17847 18072 18300 | 18525 18750 18978 19203 19428 19656 19881 20106 | 20334 20559 20784 21012 21237 21462 21690 21915 | 22140 22368 22593 22818 23046 23271 23496 23724 | 23949 24174 24402 24627 24852 25080 25305 25530 | 25758 25983 26208 26436 26661 26886 27114 27339 | 27564 Sum of charges from parm topology file = -0.00000538 Forcing neutrality... | Running AMBER/MPI version on 120 nodes | WARNING: The number of processors is not a power of 2 | this may be inefficient on some systems. -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 58613. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 58613. NUM_NOSHAKE = 0 CORRECTED RNDFP = 58613. | TOTAL # of degrees of freedom (RNDF) = 58613. --------------------------------------------------- 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 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 108947 | TOTAL SIZE OF NONBOND LIST = 8990854 NSTEP = 100 TIME(PS) = 20.200 TEMP(K) = 192.90 PRESS = -1185.4 Etot = -72011.4895 EKtot = 11234.2475 EPtot = -83245.7370 BOND = 723.4547 ANGLE = 2297.5580 DIHED = 2334.9578 1-4 NB = 370.3042 1-4 EEL = 44672.2234 VDWAALS = 13008.1861 EELEC = -146776.8657 EHBOND = 0.0000 RESTRAINT = 124.4446 EAMBER (non-restraint) = -83370.1815 EKCMT = 4600.2489 VIRIAL = 13390.4215 VOLUME = 343439.2844 Density = 0.8294 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 20.400 TEMP(K) = 217.99 PRESS = -731.8 Etot = -69766.4731 EKtot = 12695.1180 EPtot = -82461.5911 BOND = 707.8150 ANGLE = 2293.3683 DIHED = 2362.9644 1-4 NB = 380.3798 1-4 EEL = 44660.7618 VDWAALS = 13005.6824 EELEC = -146031.9661 EHBOND = 0.0000 RESTRAINT = 159.4035 EAMBER (non-restraint) = -82620.9946 EKCMT = 4920.0311 VIRIAL = 10323.4751 VOLUME = 341966.4073 Density = 0.8330 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 20.600 TEMP(K) = 229.44 PRESS = -578.5 Etot = -68021.4189 EKtot = 13362.1403 EPtot = -81383.5592 BOND = 725.3270 ANGLE = 2525.1358 DIHED = 2370.3184 1-4 NB = 397.0757 1-4 EEL = 44753.6371 VDWAALS = 12774.6085 EELEC = -145104.9769 EHBOND = 0.0000 RESTRAINT = 175.3152 EAMBER (non-restraint) = -81558.8744 EKCMT = 5114.6894 VIRIAL = 9374.9101 VOLUME = 341055.4663 Density = 0.8352 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 20.800 TEMP(K) = 242.73 PRESS = -329.0 Etot = -66544.2229 EKtot = 14135.9468 EPtot = -80680.1697 BOND = 793.1975 ANGLE = 2622.7558 DIHED = 2366.1424 1-4 NB = 392.9780 1-4 EEL = 44642.1274 VDWAALS = 12781.3178 EELEC = -144474.4871 EHBOND = 0.0000 RESTRAINT = 195.7985 EAMBER (non-restraint) = -80875.9683 EKCMT = 5446.2257 VIRIAL = 7865.3253 VOLUME = 340558.0935 Density = 0.8364 Ewald error estimate: 0.5154E-05 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 251.23 PRESS = -276.4 Etot = -65378.5865 EKtot = 14631.1278 EPtot = -80009.7144 BOND = 840.9079 ANGLE = 2721.8085 DIHED = 2389.2867 1-4 NB = 398.7950 1-4 EEL = 44725.5668 VDWAALS = 12684.6235 EELEC = -143965.9606 EHBOND = 0.0000 RESTRAINT = 195.2577 EAMBER (non-restraint) = -80204.9721 EKCMT = 5530.6896 VIRIAL = 7559.8669 VOLUME = 340063.0012 Density = 0.8376 Ewald error estimate: 0.7388E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 21.200 TEMP(K) = 259.53 PRESS = -412.6 Etot = -64294.8921 EKtot = 15114.5417 EPtot = -79409.4339 BOND = 829.2047 ANGLE = 2777.0024 DIHED = 2391.8232 1-4 NB = 406.8800 1-4 EEL = 44812.6711 VDWAALS = 12340.9951 EELEC = -143175.1097 EHBOND = 0.0000 RESTRAINT = 207.0993 EAMBER (non-restraint) = -79616.5332 EKCMT = 5770.4505 VIRIAL = 8795.2358 VOLUME = 339522.4828 Density = 0.8390 Ewald error estimate: 0.3138E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 21.400 TEMP(K) = 264.36 PRESS = -157.0 Etot = -63464.8555 EKtot = 15395.5817 EPtot = -78860.4372 BOND = 846.5005 ANGLE = 2886.7433 DIHED = 2403.1602 1-4 NB = 405.8161 1-4 EEL = 44776.0532 VDWAALS = 12304.0988 EELEC = -142693.3922 EHBOND = 0.0000 RESTRAINT = 210.5829 EAMBER (non-restraint) = -79071.0201 EKCMT = 5788.4993 VIRIAL = 6937.7873 VOLUME = 339060.3818 Density = 0.8401 Ewald error estimate: 0.9270E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 21.600 TEMP(K) = 271.71 PRESS = -298.3 Etot = -62678.8737 EKtot = 15823.8038 EPtot = -78502.6775 BOND = 890.0559 ANGLE = 2956.6608 DIHED = 2432.0817 1-4 NB = 409.5831 1-4 EEL = 44637.5979 VDWAALS = 12204.4127 EELEC = -142235.2452 EHBOND = 0.0000 RESTRAINT = 202.1758 EAMBER (non-restraint) = -78704.8533 EKCMT = 5977.1129 VIRIAL = 8158.6931 VOLUME = 338719.6357 Density = 0.8410 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 21.800 TEMP(K) = 274.77 PRESS = -257.7 Etot = -61923.9924 EKtot = 16002.1103 EPtot = -77926.1027 BOND = 915.1299 ANGLE = 2993.7796 DIHED = 2444.2530 1-4 NB = 423.9812 1-4 EEL = 44668.8759 VDWAALS = 12000.9648 EELEC = -141587.5433 EHBOND = 0.0000 RESTRAINT = 214.4561 EAMBER (non-restraint) = -78140.5588 EKCMT = 6006.9282 VIRIAL = 7889.1563 VOLUME = 338288.8011 Density = 0.8420 Ewald error estimate: 0.5407E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 279.64 PRESS = -262.5 Etot = -61298.4200 EKtot = 16285.8456 EPtot = -77584.2656 BOND = 903.1434 ANGLE = 3081.1344 DIHED = 2418.0535 1-4 NB = 425.7395 1-4 EEL = 44701.7055 VDWAALS = 11941.8152 EELEC = -141274.2807 EHBOND = 0.0000 RESTRAINT = 218.4236 EAMBER (non-restraint) = -77802.6892 EKCMT = 6062.7692 VIRIAL = 7977.4277 VOLUME = 337782.4153 Density = 0.8433 Ewald error estimate: 0.7153E-04 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 22.200 TEMP(K) = 284.66 PRESS = -471.8 Etot = -60741.8399 EKtot = 16577.9781 EPtot = -77319.8180 BOND = 948.1675 ANGLE = 3005.8187 DIHED = 2440.2683 1-4 NB = 424.2038 1-4 EEL = 44706.5875 VDWAALS = 11635.6837 EELEC = -140706.1550 EHBOND = 0.0000 RESTRAINT = 225.6075 EAMBER (non-restraint) = -77545.4255 EKCMT = 6250.9366 VIRIAL = 9687.2767 VOLUME = 337308.9772 Density = 0.8445 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 22.400 TEMP(K) = 285.57 PRESS = -428.3 Etot = -60487.1990 EKtot = 16630.9826 EPtot = -77118.1816 BOND = 878.8180 ANGLE = 3116.4297 DIHED = 2424.0561 1-4 NB = 427.6198 1-4 EEL = 44767.0516 VDWAALS = 11456.6333 EELEC = -140411.3695 EHBOND = 0.0000 RESTRAINT = 222.5794 EAMBER (non-restraint) = -77340.7610 EKCMT = 6270.2102 VIRIAL = 9384.1160 VOLUME = 336736.0269 Density = 0.8459 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 22.600 TEMP(K) = 286.58 PRESS = -322.2 Etot = -60066.7273 EKtot = 16689.4625 EPtot = -76756.1898 BOND = 915.7465 ANGLE = 3122.5896 DIHED = 2448.8953 1-4 NB = 433.8959 1-4 EEL = 44750.8424 VDWAALS = 11557.7635 EELEC = -140213.5650 EHBOND = 0.0000 RESTRAINT = 227.6420 EAMBER (non-restraint) = -76983.8318 EKCMT = 6226.4723 VIRIAL = 8565.3089 VOLUME = 336219.3994 Density = 0.8472 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 22.800 TEMP(K) = 292.07 PRESS = -198.3 Etot = -59787.3905 EKtot = 17009.1819 EPtot = -76796.5725 BOND = 961.2560 ANGLE = 3084.8427 DIHED = 2431.4706 1-4 NB = 426.7489 1-4 EEL = 44573.6104 VDWAALS = 11563.0106 EELEC = -140056.9164 EHBOND = 0.0000 RESTRAINT = 219.4047 EAMBER (non-restraint) = -77015.9772 EKCMT = 6383.3354 VIRIAL = 7820.2131 VOLUME = 335675.6696 Density = 0.8486 Ewald error estimate: 0.1524E-05 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 290.74 PRESS = -22.0 Etot = -59446.2433 EKtot = 16932.1584 EPtot = -76378.4018 BOND = 994.5333 ANGLE = 3067.7468 DIHED = 2434.3152 1-4 NB = 415.1912 1-4 EEL = 44670.9452 VDWAALS = 11693.3954 EELEC = -139891.5332 EHBOND = 0.0000 RESTRAINT = 237.0043 EAMBER (non-restraint) = -76615.4061 EKCMT = 6308.8052 VIRIAL = 6467.7900 VOLUME = 335423.8038 Density = 0.8492 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 23.200 TEMP(K) = 291.86 PRESS = -297.4 Etot = -59287.7193 EKtot = 16997.0228 EPtot = -76284.7421 BOND = 954.7665 ANGLE = 3141.1970 DIHED = 2439.1177 1-4 NB = 406.7216 1-4 EEL = 44575.5957 VDWAALS = 11468.6677 EELEC = -139498.0640 EHBOND = 0.0000 RESTRAINT = 227.2558 EAMBER (non-restraint) = -76511.9979 EKCMT = 6310.4095 VIRIAL = 8462.1773 VOLUME = 335077.5030 Density = 0.8501 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 23.400 TEMP(K) = 293.73 PRESS = -412.4 Etot = -59067.4512 EKtot = 17106.1604 EPtot = -76173.6116 BOND = 981.4606 ANGLE = 3189.3797 DIHED = 2439.6390 1-4 NB = 408.5333 1-4 EEL = 44668.9123 VDWAALS = 11175.6845 EELEC = -139265.9735 EHBOND = 0.0000 RESTRAINT = 228.7526 EAMBER (non-restraint) = -76402.3642 EKCMT = 6361.8963 VIRIAL = 9341.1795 VOLUME = 334554.8299 Density = 0.8514 Ewald error estimate: 0.1138E-03 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 23.600 TEMP(K) = 292.87 PRESS = -277.2 Etot = -58959.1267 EKtot = 17056.3388 EPtot = -76015.4655 BOND = 934.3271 ANGLE = 3309.6025 DIHED = 2469.6769 1-4 NB = 416.7374 1-4 EEL = 44560.4150 VDWAALS = 11310.7236 EELEC = -139249.5754 EHBOND = 0.0000 RESTRAINT = 232.6275 EAMBER (non-restraint) = -76248.0929 EKCMT = 6397.7501 VIRIAL = 8398.2099 VOLUME = 334210.1482 Density = 0.8523 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 23.800 TEMP(K) = 292.10 PRESS = -183.5 Etot = -58830.3502 EKtot = 17011.0011 EPtot = -75841.3513 BOND = 936.9293 ANGLE = 3232.4638 DIHED = 2437.8232 1-4 NB = 414.3124 1-4 EEL = 44546.3393 VDWAALS = 11256.6518 EELEC = -138898.6749 EHBOND = 0.0000 RESTRAINT = 232.8040 EAMBER (non-restraint) = -76074.1553 EKCMT = 6457.6533 VIRIAL = 7779.5962 VOLUME = 333697.8886 Density = 0.8536 Ewald error estimate: 0.5540E-05 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 295.85 PRESS = -378.6 Etot = -58697.4480 EKtot = 17229.7880 EPtot = -75927.2360 BOND = 1000.0216 ANGLE = 3186.0884 DIHED = 2465.7906 1-4 NB = 435.8873 1-4 EEL = 44725.6146 VDWAALS = 11288.2102 EELEC = -139258.7348 EHBOND = 0.0000 RESTRAINT = 229.8861 EAMBER (non-restraint) = -76157.1221 EKCMT = 6464.7353 VIRIAL = 9188.5055 VOLUME = 333221.9918 Density = 0.8548 Ewald error estimate: 0.5762E-04 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 24.200 TEMP(K) = 299.66 PRESS = -259.2 Etot = -58525.5938 EKtot = 17451.5147 EPtot = -75977.1085 BOND = 963.6920 ANGLE = 3192.0248 DIHED = 2445.7118 1-4 NB = 424.3163 1-4 EEL = 44695.5432 VDWAALS = 11264.1078 EELEC = -139196.9093 EHBOND = 0.0000 RESTRAINT = 234.4049 EAMBER (non-restraint) = -76211.5134 EKCMT = 6572.5155 VIRIAL = 8434.9779 VOLUME = 332732.2159 Density = 0.8561 Ewald error estimate: 0.4510E-05 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 24.400 TEMP(K) = 298.62 PRESS = -171.0 Etot = -58369.8780 EKtot = 17390.7794 EPtot = -75760.6574 BOND = 976.9243 ANGLE = 3259.0451 DIHED = 2447.4815 1-4 NB = 418.7331 1-4 EEL = 44634.5364 VDWAALS = 11296.9599 EELEC = -139050.6625 EHBOND = 0.0000 RESTRAINT = 256.3247 EAMBER (non-restraint) = -76016.9821 EKCMT = 6506.1446 VIRIAL = 7732.6364 VOLUME = 332262.6831 Density = 0.8573 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 24.600 TEMP(K) = 295.10 PRESS = -337.0 Etot = -58427.0502 EKtot = 17186.0617 EPtot = -75613.1120 BOND = 999.7873 ANGLE = 3249.9858 DIHED = 2445.6897 1-4 NB = 417.7484 1-4 EEL = 44620.6625 VDWAALS = 10989.9817 EELEC = -138585.7623 EHBOND = 0.0000 RESTRAINT = 248.7950 EAMBER (non-restraint) = -75861.9069 EKCMT = 6467.8147 VIRIAL = 8881.9152 VOLUME = 331809.0907 Density = 0.8585 Ewald error estimate: 0.1366E-03 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 24.800 TEMP(K) = 297.72 PRESS = -170.3 Etot = -58414.7392 EKtot = 17338.5208 EPtot = -75753.2600 BOND = 953.1154 ANGLE = 3156.9239 DIHED = 2433.0780 1-4 NB = 410.7803 1-4 EEL = 44619.3402 VDWAALS = 11239.2287 EELEC = -138815.2646 EHBOND = 0.0000 RESTRAINT = 249.5381 EAMBER (non-restraint) = -76002.7981 EKCMT = 6424.3995 VIRIAL = 7642.7483 VOLUME = 331366.5871 Density = 0.8596 Ewald error estimate: 0.4004E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 299.17 PRESS = 87.1 Etot = -58164.5448 EKtot = 17422.7220 EPtot = -75587.2668 BOND = 969.1717 ANGLE = 3247.4708 DIHED = 2469.3985 1-4 NB = 413.3393 1-4 EEL = 44702.3481 VDWAALS = 11404.8443 EELEC = -139033.1051 EHBOND = 0.0000 RESTRAINT = 239.2657 EAMBER (non-restraint) = -75826.5325 EKCMT = 6509.4007 VIRIAL = 5886.6107 VOLUME = 331144.9084 Density = 0.8602 Ewald error estimate: 0.6590E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 25.200 TEMP(K) = 299.60 PRESS = -248.1 Etot = -58156.3676 EKtot = 17447.7161 EPtot = -75604.0837 BOND = 973.7727 ANGLE = 3177.3881 DIHED = 2494.1480 1-4 NB = 423.9964 1-4 EEL = 44636.3243 VDWAALS = 11033.9618 EELEC = -138580.2279 EHBOND = 0.0000 RESTRAINT = 236.5530 EAMBER (non-restraint) = -75840.6366 EKCMT = 6535.5180 VIRIAL = 8306.9681 VOLUME = 330735.2487 Density = 0.8613 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 25.400 TEMP(K) = 298.58 PRESS = -552.8 Etot = -58236.1637 EKtot = 17388.6007 EPtot = -75624.7644 BOND = 949.4727 ANGLE = 3216.4330 DIHED = 2474.0924 1-4 NB = 420.1768 1-4 EEL = 44619.4412 VDWAALS = 10956.8963 EELEC = -138517.3023 EHBOND = 0.0000 RESTRAINT = 256.0254 EAMBER (non-restraint) = -75880.7898 EKCMT = 6449.5646 VIRIAL = 10390.0536 VOLUME = 330158.1688 Density = 0.8628 Ewald error estimate: 0.6158E-04 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 25.600 TEMP(K) = 298.01 PRESS = -396.1 Etot = -58092.8735 EKtot = 17355.1533 EPtot = -75448.0268 BOND = 955.8800 ANGLE = 3216.9357 DIHED = 2460.3480 1-4 NB = 429.8185 1-4 EEL = 44689.7176 VDWAALS = 10877.3245 EELEC = -138318.5655 EHBOND = 0.0000 RESTRAINT = 240.5143 EAMBER (non-restraint) = -75688.5411 EKCMT = 6553.0538 VIRIAL = 9371.7292 VOLUME = 329570.4135 Density = 0.8643 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 25.800 TEMP(K) = 298.56 PRESS = -198.8 Etot = -58106.7199 EKtot = 17387.7035 EPtot = -75494.4234 BOND = 963.9590 ANGLE = 3251.6471 DIHED = 2486.7872 1-4 NB = 417.9484 1-4 EEL = 44712.5257 VDWAALS = 11155.5569 EELEC = -138717.1855 EHBOND = 0.0000 RESTRAINT = 234.3377 EAMBER (non-restraint) = -75728.7612 EKCMT = 6509.0310 VIRIAL = 7921.8438 VOLUME = 329193.7855 Density = 0.8653 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 298.76 PRESS = -274.6 Etot = -58190.7973 EKtot = 17399.3311 EPtot = -75590.1284 BOND = 954.3161 ANGLE = 3155.1416 DIHED = 2479.8213 1-4 NB = 419.4921 1-4 EEL = 44651.4883 VDWAALS = 11017.1756 EELEC = -138516.7355 EHBOND = 0.0000 RESTRAINT = 249.1721 EAMBER (non-restraint) = -75839.3006 EKCMT = 6595.8456 VIRIAL = 8545.5414 VOLUME = 328799.8403 Density = 0.8663 Ewald error estimate: 0.7089E-04 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 26.200 TEMP(K) = 297.69 PRESS = -520.5 Etot = -58176.6687 EKtot = 17336.7717 EPtot = -75513.4404 BOND = 962.2569 ANGLE = 3172.5400 DIHED = 2466.1184 1-4 NB = 428.6822 1-4 EEL = 44723.3661 VDWAALS = 10805.8478 EELEC = -138309.5117 EHBOND = 0.0000 RESTRAINT = 237.2601 EAMBER (non-restraint) = -75750.7005 EKCMT = 6491.4346 VIRIAL = 10181.2635 VOLUME = 328346.4671 Density = 0.8675 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 26.400 TEMP(K) = 298.08 PRESS = -175.6 Etot = -58138.3203 EKtot = 17359.5772 EPtot = -75497.8975 BOND = 963.3207 ANGLE = 3203.5552 DIHED = 2496.3077 1-4 NB = 416.3989 1-4 EEL = 44619.6534 VDWAALS = 11095.7284 EELEC = -138542.2935 EHBOND = 0.0000 RESTRAINT = 249.4317 EAMBER (non-restraint) = -75747.3292 EKCMT = 6593.7271 VIRIAL = 7836.4322 VOLUME = 327798.1040 Density = 0.8690 Ewald error estimate: 0.6764E-04 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 26.600 TEMP(K) = 298.66 PRESS = -337.7 Etot = -58208.0911 EKtot = 17393.5144 EPtot = -75601.6055 BOND = 952.0652 ANGLE = 3233.3073 DIHED = 2482.9051 1-4 NB = 421.6039 1-4 EEL = 44616.6996 VDWAALS = 10984.0451 EELEC = -138531.8422 EHBOND = 0.0000 RESTRAINT = 239.6104 EAMBER (non-restraint) = -75841.2159 EKCMT = 6543.7722 VIRIAL = 8931.3870 VOLUME = 327449.0111 Density = 0.8699 Ewald error estimate: 0.6428E-04 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 26.800 TEMP(K) = 299.57 PRESS = -310.2 Etot = -58303.9437 EKtot = 17446.4157 EPtot = -75750.3594 BOND = 945.7444 ANGLE = 3191.5901 DIHED = 2456.0570 1-4 NB = 426.4170 1-4 EEL = 44598.9229 VDWAALS = 11041.9083 EELEC = -138638.1186 EHBOND = 0.0000 RESTRAINT = 227.1195 EAMBER (non-restraint) = -75977.4789 EKCMT = 6578.1887 VIRIAL = 8768.5086 VOLUME = 326984.4456 Density = 0.8711 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 296.83 PRESS = -148.2 Etot = -58404.6935 EKtot = 17286.7398 EPtot = -75691.4332 BOND = 975.2789 ANGLE = 3165.5401 DIHED = 2460.6200 1-4 NB = 427.1510 1-4 EEL = 44820.3687 VDWAALS = 11210.3303 EELEC = -138986.5675 EHBOND = 0.0000 RESTRAINT = 235.8453 EAMBER (non-restraint) = -75927.2785 EKCMT = 6318.5602 VIRIAL = 7363.4964 VOLUME = 326634.6842 Density = 0.8721 Ewald error estimate: 0.9542E-04 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 27.200 TEMP(K) = 300.51 PRESS = -335.8 Etot = -58132.3603 EKtot = 17501.0658 EPtot = -75633.4261 BOND = 953.1390 ANGLE = 3181.8350 DIHED = 2454.2537 1-4 NB = 406.5045 1-4 EEL = 44640.7230 VDWAALS = 10997.4846 EELEC = -138499.0290 EHBOND = 0.0000 RESTRAINT = 231.6631 EAMBER (non-restraint) = -75865.0891 EKCMT = 6561.5183 VIRIAL = 8928.3663 VOLUME = 326426.3938 Density = 0.8726 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 27.400 TEMP(K) = 299.78 PRESS = -95.4 Etot = -58094.2020 EKtot = 17458.5636 EPtot = -75552.7656 BOND = 991.0960 ANGLE = 3180.5736 DIHED = 2435.2923 1-4 NB = 424.2324 1-4 EEL = 44644.9990 VDWAALS = 11161.1484 EELEC = -138619.4290 EHBOND = 0.0000 RESTRAINT = 229.3217 EAMBER (non-restraint) = -75782.0873 EKCMT = 6520.5322 VIRIAL = 7192.7399 VOLUME = 326198.1437 Density = 0.8732 Ewald error estimate: 0.6281E-04 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 27.600 TEMP(K) = 299.11 PRESS = -147.6 Etot = -58106.2628 EKtot = 17419.2075 EPtot = -75525.4703 BOND = 990.0851 ANGLE = 3237.1680 DIHED = 2445.5474 1-4 NB = 414.3426 1-4 EEL = 44497.4805 VDWAALS = 11169.9851 EELEC = -138498.4382 EHBOND = 0.0000 RESTRAINT = 218.3592 EAMBER (non-restraint) = -75743.8295 EKCMT = 6517.6735 VIRIAL = 7556.2264 VOLUME = 325859.6807 Density = 0.8742 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 27.800 TEMP(K) = 298.39 PRESS = -448.9 Etot = -58129.4165 EKtot = 17377.6719 EPtot = -75507.0883 BOND = 991.6276 ANGLE = 3187.2610 DIHED = 2469.2540 1-4 NB = 443.8914 1-4 EEL = 44686.4348 VDWAALS = 10726.3680 EELEC = -138234.7776 EHBOND = 0.0000 RESTRAINT = 222.8524 EAMBER (non-restraint) = -75729.9408 EKCMT = 6509.0269 VIRIAL = 9663.3800 VOLUME = 325449.1410 Density = 0.8753 Ewald error estimate: 0.3795E-04 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 296.94 PRESS = -223.6 Etot = -58118.5060 EKtot = 17292.9235 EPtot = -75411.4295 BOND = 1001.0210 ANGLE = 3356.9701 DIHED = 2473.4200 1-4 NB = 445.6555 1-4 EEL = 44736.3306 VDWAALS = 11099.7907 EELEC = -138756.4356 EHBOND = 0.0000 RESTRAINT = 231.8183 EAMBER (non-restraint) = -75643.2477 EKCMT = 6536.2248 VIRIAL = 8104.4260 VOLUME = 324864.3018 Density = 0.8768 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 28.200 TEMP(K) = 297.63 PRESS = -423.0 Etot = -58230.8799 EKtot = 17333.1371 EPtot = -75564.0170 BOND = 997.2995 ANGLE = 3189.0931 DIHED = 2477.5372 1-4 NB = 440.0847 1-4 EEL = 44735.8574 VDWAALS = 10995.8542 EELEC = -138631.1189 EHBOND = 0.0000 RESTRAINT = 231.3759 EAMBER (non-restraint) = -75795.3929 EKCMT = 6443.4814 VIRIAL = 9406.4359 VOLUME = 324389.4783 Density = 0.8781 Ewald error estimate: 0.3447E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 28.400 TEMP(K) = 299.51 PRESS = -328.2 Etot = -58265.6562 EKtot = 17442.5273 EPtot = -75708.1835 BOND = 969.2940 ANGLE = 3157.3736 DIHED = 2455.2988 1-4 NB = 426.0577 1-4 EEL = 44682.1810 VDWAALS = 10991.9431 EELEC = -138613.2063 EHBOND = 0.0000 RESTRAINT = 222.8745 EAMBER (non-restraint) = -75931.0580 EKCMT = 6521.8699 VIRIAL = 8817.4814 VOLUME = 323960.5861 Density = 0.8793 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 28.600 TEMP(K) = 297.96 PRESS = -354.5 Etot = -58341.7023 EKtot = 17352.2273 EPtot = -75693.9295 BOND = 951.8442 ANGLE = 3230.6110 DIHED = 2452.9406 1-4 NB = 423.5738 1-4 EEL = 44653.2025 VDWAALS = 10965.9871 EELEC = -138605.2643 EHBOND = 0.0000 RESTRAINT = 233.1756 EAMBER (non-restraint) = -75927.1051 EKCMT = 6524.4857 VIRIAL = 9000.0969 VOLUME = 323464.2842 Density = 0.8806 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 28.800 TEMP(K) = 298.47 PRESS = -208.8 Etot = -58317.5978 EKtot = 17382.4552 EPtot = -75700.0530 BOND = 964.1564 ANGLE = 3139.4650 DIHED = 2463.2988 1-4 NB = 428.5783 1-4 EEL = 44650.6977 VDWAALS = 11064.3868 EELEC = -138644.2334 EHBOND = 0.0000 RESTRAINT = 233.5973 EAMBER (non-restraint) = -75933.6503 EKCMT = 6467.8789 VIRIAL = 7924.3154 VOLUME = 323057.2408 Density = 0.8817 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 297.93 PRESS = -351.8 Etot = -58290.4531 EKtot = 17350.9665 EPtot = -75641.4196 BOND = 983.8901 ANGLE = 3219.4747 DIHED = 2466.3784 1-4 NB = 425.2680 1-4 EEL = 44574.5676 VDWAALS = 10923.8357 EELEC = -138467.1774 EHBOND = 0.0000 RESTRAINT = 232.3433 EAMBER (non-restraint) = -75873.7629 EKCMT = 6431.4469 VIRIAL = 8881.6513 VOLUME = 322604.9553 Density = 0.8830 Ewald error estimate: 0.7821E-04 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 29.200 TEMP(K) = 298.58 PRESS = -107.2 Etot = -58065.2971 EKtot = 17388.8119 EPtot = -75454.1089 BOND = 959.4570 ANGLE = 3268.0187 DIHED = 2437.9820 1-4 NB = 415.6278 1-4 EEL = 44555.9720 VDWAALS = 11271.0210 EELEC = -138597.8168 EHBOND = 0.0000 RESTRAINT = 235.6293 EAMBER (non-restraint) = -75689.7383 EKCMT = 6489.1834 VIRIAL = 7235.2480 VOLUME = 322184.5884 Density = 0.8841 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 29.400 TEMP(K) = 300.24 PRESS = -88.3 Etot = -57987.7159 EKtot = 17485.4454 EPtot = -75473.1613 BOND = 976.0125 ANGLE = 3252.2365 DIHED = 2449.5881 1-4 NB = 433.4581 1-4 EEL = 44630.8319 VDWAALS = 11137.0712 EELEC = -138597.0835 EHBOND = 0.0000 RESTRAINT = 244.7240 EAMBER (non-restraint) = -75717.8852 EKCMT = 6603.9738 VIRIAL = 7217.9773 VOLUME = 321962.3306 Density = 0.8847 Ewald error estimate: 0.3972E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 29.600 TEMP(K) = 298.11 PRESS = -336.1 Etot = -58163.3201 EKtot = 17361.3782 EPtot = -75524.6984 BOND = 975.6211 ANGLE = 3194.5172 DIHED = 2502.9093 1-4 NB = 443.5996 1-4 EEL = 44754.6978 VDWAALS = 10931.4706 EELEC = -138563.1156 EHBOND = 0.0000 RESTRAINT = 235.6016 EAMBER (non-restraint) = -75760.3000 EKCMT = 6504.5261 VIRIAL = 8838.1124 VOLUME = 321596.9215 Density = 0.8857 Ewald error estimate: 0.2605E-05 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 29.800 TEMP(K) = 301.25 PRESS = -142.4 Etot = -57968.9176 EKtot = 17544.1849 EPtot = -75513.1025 BOND = 982.0458 ANGLE = 3203.9684 DIHED = 2505.3293 1-4 NB = 444.0744 1-4 EEL = 44778.4683 VDWAALS = 11220.1227 EELEC = -138887.7117 EHBOND = 0.0000 RESTRAINT = 240.6002 EAMBER (non-restraint) = -75753.7027 EKCMT = 6544.5116 VIRIAL = 7532.5957 VOLUME = 321325.6790 Density = 0.8865 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 299.70 PRESS = -232.3 Etot = -57934.4260 EKtot = 17453.5602 EPtot = -75387.9862 BOND = 977.3364 ANGLE = 3287.2183 DIHED = 2471.6657 1-4 NB = 407.9409 1-4 EEL = 44655.5872 VDWAALS = 10971.1547 EELEC = -138380.7011 EHBOND = 0.0000 RESTRAINT = 221.8117 EAMBER (non-restraint) = -75609.7979 EKCMT = 6600.5043 VIRIAL = 8210.4743 VOLUME = 321036.7491 Density = 0.8873 Ewald error estimate: 0.7697E-04 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 30.200 TEMP(K) = 300.70 PRESS = -46.4 Etot = -58038.1965 EKtot = 17511.9161 EPtot = -75550.1126 BOND = 936.2646 ANGLE = 3272.9376 DIHED = 2472.0476 1-4 NB = 412.3071 1-4 EEL = 44661.2988 VDWAALS = 11280.6533 EELEC = -138805.7588 EHBOND = 0.0000 RESTRAINT = 220.1372 EAMBER (non-restraint) = -75770.2498 EKCMT = 6583.6407 VIRIAL = 6904.7758 VOLUME = 320802.5921 Density = 0.8879 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 30.400 TEMP(K) = 302.45 PRESS = -173.8 Etot = -58041.4483 EKtot = 17614.1885 EPtot = -75655.6368 BOND = 961.5020 ANGLE = 3141.7005 DIHED = 2459.3179 1-4 NB = 427.4070 1-4 EEL = 44611.1240 VDWAALS = 11030.7022 EELEC = -138522.4228 EHBOND = 0.0000 RESTRAINT = 235.0324 EAMBER (non-restraint) = -75890.6693 EKCMT = 6600.8879 VIRIAL = 7803.7085 VOLUME = 320524.5132 Density = 0.8887 Ewald error estimate: 0.3492E-05 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 30.600 TEMP(K) = 296.35 PRESS = -134.8 Etot = -58194.0106 EKtot = 17258.6659 EPtot = -75452.6765 BOND = 955.9828 ANGLE = 3243.9590 DIHED = 2494.4155 1-4 NB = 436.1372 1-4 EEL = 44613.7163 VDWAALS = 11169.0317 EELEC = -138595.7934 EHBOND = 0.0000 RESTRAINT = 229.8743 EAMBER (non-restraint) = -75682.5508 EKCMT = 6464.3605 VIRIAL = 7396.0370 VOLUME = 320151.6356 Density = 0.8897 Ewald error estimate: 0.8759E-05 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 30.800 TEMP(K) = 301.05 PRESS = -136.0 Etot = -58230.2402 EKtot = 17532.6328 EPtot = -75762.8730 BOND = 971.6782 ANGLE = 3180.9294 DIHED = 2467.7414 1-4 NB = 426.1757 1-4 EEL = 44612.2948 VDWAALS = 11135.3582 EELEC = -138795.7794 EHBOND = 0.0000 RESTRAINT = 238.7287 EAMBER (non-restraint) = -76001.6017 EKCMT = 6616.4680 VIRIAL = 7555.7097 VOLUME = 319869.1874 Density = 0.8905 Ewald error estimate: 0.8015E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 299.78 PRESS = -452.0 Etot = -58070.2077 EKtot = 17458.2934 EPtot = -75528.5011 BOND = 956.9957 ANGLE = 3188.4322 DIHED = 2484.6193 1-4 NB = 424.4697 1-4 EEL = 44517.7200 VDWAALS = 10862.4520 EELEC = -138194.5614 EHBOND = 0.0000 RESTRAINT = 231.3713 EAMBER (non-restraint) = -75759.8724 EKCMT = 6525.8517 VIRIAL = 9642.2287 VOLUME = 319333.5002 Density = 0.8920 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 31.200 TEMP(K) = 303.77 PRESS = -390.9 Etot = -57946.5849 EKtot = 17690.7823 EPtot = -75637.3672 BOND = 956.1577 ANGLE = 3268.0041 DIHED = 2464.4226 1-4 NB = 409.3833 1-4 EEL = 44405.3417 VDWAALS = 10947.0486 EELEC = -138315.5821 EHBOND = 0.0000 RESTRAINT = 227.8569 EAMBER (non-restraint) = -75865.2242 EKCMT = 6721.2230 VIRIAL = 9412.0437 VOLUME = 318826.4930 Density = 0.8934 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 31.400 TEMP(K) = 303.77 PRESS = -353.3 Etot = -57868.8923 EKtot = 17690.9221 EPtot = -75559.8144 BOND = 947.6609 ANGLE = 3227.8591 DIHED = 2451.2548 1-4 NB = 429.3555 1-4 EEL = 44619.3544 VDWAALS = 10760.1353 EELEC = -138248.5917 EHBOND = 0.0000 RESTRAINT = 253.1574 EAMBER (non-restraint) = -75812.9718 EKCMT = 6683.8528 VIRIAL = 9112.2657 VOLUME = 318344.8581 Density = 0.8948 Ewald error estimate: 0.8833E-04 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 31.600 TEMP(K) = 300.95 PRESS = -156.2 Etot = -57942.6914 EKtot = 17526.3369 EPtot = -75469.0283 BOND = 975.5593 ANGLE = 3271.4938 DIHED = 2463.6180 1-4 NB = 442.2965 1-4 EEL = 44556.0344 VDWAALS = 11017.4351 EELEC = -138464.2985 EHBOND = 0.0000 RESTRAINT = 268.8331 EAMBER (non-restraint) = -75737.8614 EKCMT = 6670.0955 VIRIAL = 7742.3300 VOLUME = 318016.1651 Density = 0.8957 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 31.800 TEMP(K) = 300.84 PRESS = -290.0 Etot = -58023.5318 EKtot = 17519.9551 EPtot = -75543.4869 BOND = 1012.4418 ANGLE = 3255.6931 DIHED = 2452.7018 1-4 NB = 424.4061 1-4 EEL = 44587.5826 VDWAALS = 11071.0943 EELEC = -138592.7115 EHBOND = 0.0000 RESTRAINT = 245.3048 EAMBER (non-restraint) = -75788.7917 EKCMT = 6555.8637 VIRIAL = 8545.4248 VOLUME = 317740.9086 Density = 0.8965 Ewald error estimate: 0.1380E-03 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 302.51 PRESS = -137.0 Etot = -57947.8970 EKtot = 17617.1915 EPtot = -75565.0885 BOND = 971.6876 ANGLE = 3239.2006 DIHED = 2477.8086 1-4 NB = 430.3112 1-4 EEL = 44660.1496 VDWAALS = 11095.8841 EELEC = -138674.2019 EHBOND = 0.0000 RESTRAINT = 234.0716 EAMBER (non-restraint) = -75799.1602 EKCMT = 6635.2457 VIRIAL = 7574.0939 VOLUME = 317464.1827 Density = 0.8973 Ewald error estimate: 0.4299E-04 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 32.200 TEMP(K) = 301.03 PRESS = 23.0 Etot = -57797.2760 EKtot = 17531.4154 EPtot = -75328.6914 BOND = 983.7938 ANGLE = 3311.3703 DIHED = 2490.7963 1-4 NB = 435.0254 1-4 EEL = 44649.9083 VDWAALS = 11198.6900 EELEC = -138642.6591 EHBOND = 0.0000 RESTRAINT = 244.3836 EAMBER (non-restraint) = -75573.0750 EKCMT = 6580.3013 VIRIAL = 6422.5850 VOLUME = 317189.3946 Density = 0.8980 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 32.400 TEMP(K) = 303.75 PRESS = -335.8 Etot = -57827.6764 EKtot = 17689.5816 EPtot = -75517.2581 BOND = 978.8846 ANGLE = 3249.1841 DIHED = 2485.1545 1-4 NB = 448.1897 1-4 EEL = 44777.6204 VDWAALS = 10829.0141 EELEC = -138517.4751 EHBOND = 0.0000 RESTRAINT = 232.1697 EAMBER (non-restraint) = -75749.4277 EKCMT = 6646.8044 VIRIAL = 8945.0977 VOLUME = 316947.6865 Density = 0.8987 Ewald error estimate: 0.6629E-04 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 32.600 TEMP(K) = 301.92 PRESS = -78.7 Etot = -57766.1576 EKtot = 17583.0064 EPtot = -75349.1640 BOND = 992.8118 ANGLE = 3287.3445 DIHED = 2527.2258 1-4 NB = 448.2971 1-4 EEL = 44726.0010 VDWAALS = 11140.7308 EELEC = -138710.7141 EHBOND = 0.0000 RESTRAINT = 239.1391 EAMBER (non-restraint) = -75588.3031 EKCMT = 6607.9563 VIRIAL = 7146.2730 VOLUME = 316624.5554 Density = 0.8996 Ewald error estimate: 0.3153E-04 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 32.800 TEMP(K) = 302.00 PRESS = -364.7 Etot = -57981.6081 EKtot = 17587.6559 EPtot = -75569.2640 BOND = 958.5924 ANGLE = 3242.4671 DIHED = 2448.4062 1-4 NB = 406.2092 1-4 EEL = 44566.2202 VDWAALS = 10969.7398 EELEC = -138400.1717 EHBOND = 0.0000 RESTRAINT = 239.2728 EAMBER (non-restraint) = -75808.5368 EKCMT = 6554.7715 VIRIAL = 9045.6688 VOLUME = 316304.8943 Density = 0.9006 Ewald error estimate: 0.5868E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 303.55 PRESS = -340.4 Etot = -58081.3802 EKtot = 17678.2503 EPtot = -75759.6305 BOND = 965.0663 ANGLE = 3286.2378 DIHED = 2477.4359 1-4 NB = 415.0523 1-4 EEL = 44563.6386 VDWAALS = 10947.5992 EELEC = -138657.6819 EHBOND = 0.0000 RESTRAINT = 243.0213 EAMBER (non-restraint) = -76002.6518 EKCMT = 6624.7848 VIRIAL = 8946.1379 VOLUME = 315840.9849 Density = 0.9019 Ewald error estimate: 0.5590E-04 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 33.200 TEMP(K) = 301.89 PRESS = -91.6 Etot = -57974.8251 EKtot = 17581.5689 EPtot = -75556.3941 BOND = 1002.5129 ANGLE = 3319.2612 DIHED = 2452.1730 1-4 NB = 411.5148 1-4 EEL = 44461.2955 VDWAALS = 11139.7584 EELEC = -138577.6688 EHBOND = 0.0000 RESTRAINT = 234.7590 EAMBER (non-restraint) = -75791.1531 EKCMT = 6601.0484 VIRIAL = 7225.1715 VOLUME = 315447.8470 Density = 0.9030 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 33.400 TEMP(K) = 301.47 PRESS = -268.7 Etot = -57983.0247 EKtot = 17556.7904 EPtot = -75539.8152 BOND = 1017.5182 ANGLE = 3318.4372 DIHED = 2448.9609 1-4 NB = 413.0708 1-4 EEL = 44604.3979 VDWAALS = 11141.8510 EELEC = -138722.5866 EHBOND = 0.0000 RESTRAINT = 238.5354 EAMBER (non-restraint) = -75778.3506 EKCMT = 6545.9183 VIRIAL = 8375.0665 VOLUME = 315251.8564 Density = 0.9036 Ewald error estimate: 0.1239E-03 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 33.600 TEMP(K) = 300.16 PRESS = -150.7 Etot = -57922.6017 EKtot = 17480.6959 EPtot = -75403.2976 BOND = 1000.7596 ANGLE = 3260.2612 DIHED = 2473.5100 1-4 NB = 420.7295 1-4 EEL = 44697.5963 VDWAALS = 11032.7420 EELEC = -138531.0741 EHBOND = 0.0000 RESTRAINT = 242.1778 EAMBER (non-restraint) = -75645.4755 EKCMT = 6514.4050 VIRIAL = 7539.1042 VOLUME = 314857.3068 Density = 0.9047 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 33.800 TEMP(K) = 303.07 PRESS = -349.8 Etot = -57882.8122 EKtot = 17649.9149 EPtot = -75532.7271 BOND = 1017.4219 ANGLE = 3284.1471 DIHED = 2475.1526 1-4 NB = 412.3879 1-4 EEL = 44669.4063 VDWAALS = 10829.7406 EELEC = -138454.2624 EHBOND = 0.0000 RESTRAINT = 233.2789 EAMBER (non-restraint) = -75766.0060 EKCMT = 6598.1320 VIRIAL = 8973.3840 VOLUME = 314463.2117 Density = 0.9058 Ewald error estimate: 0.3485E-04 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 301.27 PRESS = -240.5 Etot = -57916.2549 EKtot = 17545.1254 EPtot = -75461.3803 BOND = 1081.4296 ANGLE = 3261.8130 DIHED = 2463.8231 1-4 NB = 425.5593 1-4 EEL = 44529.8261 VDWAALS = 10945.9009 EELEC = -138405.7777 EHBOND = 0.0000 RESTRAINT = 236.0453 EAMBER (non-restraint) = -75697.4256 EKCMT = 6466.1066 VIRIAL = 8096.3394 VOLUME = 313887.2176 Density = 0.9075 Ewald error estimate: 0.1162E-03 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 34.200 TEMP(K) = 301.20 PRESS = -304.4 Etot = -57908.4032 EKtot = 17541.1714 EPtot = -75449.5746 BOND = 1008.1950 ANGLE = 3280.1422 DIHED = 2490.5049 1-4 NB = 426.8631 1-4 EEL = 44514.1909 VDWAALS = 10983.8667 EELEC = -138390.6486 EHBOND = 0.0000 RESTRAINT = 237.3111 EAMBER (non-restraint) = -75686.8857 EKCMT = 6549.8175 VIRIAL = 8609.5112 VOLUME = 313426.3232 Density = 0.9088 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 34.400 TEMP(K) = 302.32 PRESS = -314.0 Etot = -57856.2912 EKtot = 17606.2918 EPtot = -75462.5830 BOND = 970.0344 ANGLE = 3229.7741 DIHED = 2494.7542 1-4 NB = 437.1466 1-4 EEL = 44680.8626 VDWAALS = 10924.4587 EELEC = -138440.9023 EHBOND = 0.0000 RESTRAINT = 241.2888 EAMBER (non-restraint) = -75703.8718 EKCMT = 6553.7961 VIRIAL = 8675.4004 VOLUME = 312950.9768 Density = 0.9102 Ewald error estimate: 0.1004E-03 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 34.600 TEMP(K) = 301.31 PRESS = -328.0 Etot = -57878.4524 EKtot = 17547.4007 EPtot = -75425.8531 BOND = 1010.1350 ANGLE = 3249.0041 DIHED = 2479.4984 1-4 NB = 416.6044 1-4 EEL = 44637.7532 VDWAALS = 11031.9653 EELEC = -138491.0103 EHBOND = 0.0000 RESTRAINT = 240.1969 EAMBER (non-restraint) = -75666.0500 EKCMT = 6605.0299 VIRIAL = 8818.4688 VOLUME = 312529.4162 Density = 0.9114 Ewald error estimate: 0.1761E-03 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 34.800 TEMP(K) = 301.52 PRESS = -60.2 Etot = -57978.4132 EKtot = 17560.0512 EPtot = -75538.4644 BOND = 951.2168 ANGLE = 3263.6815 DIHED = 2469.0268 1-4 NB = 421.3726 1-4 EEL = 44595.4114 VDWAALS = 11309.7723 EELEC = -138785.9324 EHBOND = 0.0000 RESTRAINT = 236.9866 EAMBER (non-restraint) = -75775.4510 EKCMT = 6655.0271 VIRIAL = 7060.4805 VOLUME = 312066.6226 Density = 0.9128 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 302.11 PRESS = -578.0 Etot = -57989.6688 EKtot = 17594.0095 EPtot = -75583.6783 BOND = 953.9248 ANGLE = 3256.4330 DIHED = 2459.5315 1-4 NB = 407.8737 1-4 EEL = 44566.4627 VDWAALS = 10803.0709 EELEC = -138267.0104 EHBOND = 0.0000 RESTRAINT = 236.0353 EAMBER (non-restraint) = -75819.7136 EKCMT = 6603.0942 VIRIAL = 10491.2237 VOLUME = 311528.2887 Density = 0.9144 Ewald error estimate: 0.9236E-04 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 35.200 TEMP(K) = 299.87 PRESS = -511.7 Etot = -57967.5413 EKtot = 17463.4639 EPtot = -75431.0052 BOND = 942.7808 ANGLE = 3258.6139 DIHED = 2486.5457 1-4 NB = 423.7850 1-4 EEL = 44687.2284 VDWAALS = 10874.4727 EELEC = -138359.6113 EHBOND = 0.0000 RESTRAINT = 255.1795 EAMBER (non-restraint) = -75686.1848 EKCMT = 6516.1176 VIRIAL = 9952.2805 VOLUME = 310991.0965 Density = 0.9159 Ewald error estimate: 0.6112E-04 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 35.400 TEMP(K) = 300.59 PRESS = -234.4 Etot = -57906.8283 EKtot = 17505.7647 EPtot = -75412.5931 BOND = 963.5684 ANGLE = 3292.0355 DIHED = 2451.0259 1-4 NB = 413.4740 1-4 EEL = 44502.7251 VDWAALS = 10893.0671 EELEC = -138155.6685 EHBOND = 0.0000 RESTRAINT = 227.1794 EAMBER (non-restraint) = -75639.7724 EKCMT = 6520.8009 VIRIAL = 8092.1836 VOLUME = 310503.3492 Density = 0.9174 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 35.600 TEMP(K) = 299.55 PRESS = -365.0 Etot = -58024.6669 EKtot = 17444.8348 EPtot = -75469.5017 BOND = 981.4083 ANGLE = 3255.9586 DIHED = 2470.4928 1-4 NB = 427.2945 1-4 EEL = 44687.8705 VDWAALS = 10892.4742 EELEC = -138428.0195 EHBOND = 0.0000 RESTRAINT = 243.0190 EAMBER (non-restraint) = -75712.5207 EKCMT = 6438.8551 VIRIAL = 8881.6307 VOLUME = 309953.1813 Density = 0.9190 Ewald error estimate: 0.5876E-05 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 35.800 TEMP(K) = 299.69 PRESS = -217.1 Etot = -58193.9930 EKtot = 17453.0133 EPtot = -75647.0063 BOND = 957.5633 ANGLE = 3202.1959 DIHED = 2490.4123 1-4 NB = 426.0285 1-4 EEL = 44685.8449 VDWAALS = 11084.3145 EELEC = -138735.3910 EHBOND = 0.0000 RESTRAINT = 242.0254 EAMBER (non-restraint) = -75889.0317 EKCMT = 6465.2088 VIRIAL = 7916.5867 VOLUME = 309642.4987 Density = 0.9199 Ewald error estimate: 0.1103E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 298.07 PRESS = -488.6 Etot = -58223.3128 EKtot = 17359.1602 EPtot = -75582.4729 BOND = 986.5206 ANGLE = 3217.7986 DIHED = 2466.9281 1-4 NB = 417.1801 1-4 EEL = 44528.4938 VDWAALS = 10816.1226 EELEC = -138244.4069 EHBOND = 0.0000 RESTRAINT = 228.8903 EAMBER (non-restraint) = -75811.3632 EKCMT = 6446.9279 VIRIAL = 9708.2602 VOLUME = 309171.8904 Density = 0.9213 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 36.200 TEMP(K) = 300.30 PRESS = -269.6 Etot = -58100.2497 EKtot = 17489.0432 EPtot = -75589.2929 BOND = 971.2418 ANGLE = 3200.2972 DIHED = 2482.8368 1-4 NB = 428.6040 1-4 EEL = 44666.5229 VDWAALS = 10760.4430 EELEC = -138353.3050 EHBOND = 0.0000 RESTRAINT = 254.0663 EAMBER (non-restraint) = -75843.3593 EKCMT = 6528.6213 VIRIAL = 8326.2264 VOLUME = 308799.4621 Density = 0.9224 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 36.400 TEMP(K) = 299.71 PRESS = -101.9 Etot = -58199.4832 EKtot = 17454.5927 EPtot = -75654.0759 BOND = 1013.1051 ANGLE = 3275.2123 DIHED = 2465.5488 1-4 NB = 428.5557 1-4 EEL = 44784.6668 VDWAALS = 11171.9384 EELEC = -139031.0647 EHBOND = 0.0000 RESTRAINT = 237.9617 EAMBER (non-restraint) = -75892.0375 EKCMT = 6580.4394 VIRIAL = 7258.9998 VOLUME = 308483.5134 Density = 0.9234 Ewald error estimate: 0.9444E-04 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 36.600 TEMP(K) = 302.31 PRESS = -150.4 Etot = -58204.0766 EKtot = 17606.0861 EPtot = -75810.1628 BOND = 1009.3988 ANGLE = 3281.8905 DIHED = 2449.6885 1-4 NB = 429.7536 1-4 EEL = 44642.2261 VDWAALS = 11174.7810 EELEC = -139038.2288 EHBOND = 0.0000 RESTRAINT = 240.3276 EAMBER (non-restraint) = -76050.4904 EKCMT = 6609.6232 VIRIAL = 7610.7817 VOLUME = 308250.9637 Density = 0.9241 Ewald error estimate: 0.4289E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 36.800 TEMP(K) = 305.11 PRESS = -488.7 Etot = -58110.7723 EKtot = 17768.6316 EPtot = -75879.4039 BOND = 963.5436 ANGLE = 3203.7180 DIHED = 2470.8184 1-4 NB = 421.1920 1-4 EEL = 44677.8766 VDWAALS = 10921.3013 EELEC = -138774.8840 EHBOND = 0.0000 RESTRAINT = 237.0302 EAMBER (non-restraint) = -76116.4341 EKCMT = 6608.4235 VIRIAL = 9856.6920 VOLUME = 307867.6456 Density = 0.9252 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 302.27 PRESS = -441.0 Etot = -58043.5890 EKtot = 17603.3409 EPtot = -75646.9300 BOND = 975.6851 ANGLE = 3224.5069 DIHED = 2455.4375 1-4 NB = 427.9107 1-4 EEL = 44652.6451 VDWAALS = 10853.3059 EELEC = -138472.7207 EHBOND = 0.0000 RESTRAINT = 236.2996 EAMBER (non-restraint) = -75883.2296 EKCMT = 6513.2112 VIRIAL = 9439.9371 VOLUME = 307342.4065 Density = 0.9268 Ewald error estimate: 0.3464E-04 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 37.200 TEMP(K) = 300.79 PRESS = -392.1 Etot = -58045.7071 EKtot = 17517.5028 EPtot = -75563.2099 BOND = 970.0151 ANGLE = 3250.9657 DIHED = 2479.3238 1-4 NB = 422.6539 1-4 EEL = 44686.0033 VDWAALS = 10841.6114 EELEC = -138464.3087 EHBOND = 0.0000 RESTRAINT = 250.5256 EAMBER (non-restraint) = -75813.7355 EKCMT = 6570.0857 VIRIAL = 9167.9859 VOLUME = 306885.4907 Density = 0.9282 Ewald error estimate: 0.5855E-04 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 37.400 TEMP(K) = 300.31 PRESS = -392.3 Etot = -58104.5397 EKtot = 17489.2227 EPtot = -75593.7624 BOND = 988.8319 ANGLE = 3297.1547 DIHED = 2506.0747 1-4 NB = 415.4998 1-4 EEL = 44615.0491 VDWAALS = 10613.6188 EELEC = -138266.8172 EHBOND = 0.0000 RESTRAINT = 236.8257 EAMBER (non-restraint) = -75830.5881 EKCMT = 6539.3445 VIRIAL = 9133.6441 VOLUME = 306305.8211 Density = 0.9300 Ewald error estimate: 0.5247E-04 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 37.600 TEMP(K) = 300.37 PRESS = -427.7 Etot = -58224.9986 EKtot = 17493.0748 EPtot = -75718.0734 BOND = 961.7476 ANGLE = 3346.0520 DIHED = 2473.8928 1-4 NB = 426.5517 1-4 EEL = 44655.9275 VDWAALS = 10808.2260 EELEC = -138629.7086 EHBOND = 0.0000 RESTRAINT = 239.2378 EAMBER (non-restraint) = -75957.3112 EKCMT = 6482.7776 VIRIAL = 9305.6951 VOLUME = 305692.9355 Density = 0.9318 Ewald error estimate: 0.9440E-04 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 37.800 TEMP(K) = 303.40 PRESS = -432.5 Etot = -58307.8652 EKtot = 17669.0324 EPtot = -75976.8976 BOND = 989.1217 ANGLE = 3242.7444 DIHED = 2464.6749 1-4 NB = 426.5043 1-4 EEL = 44709.0833 VDWAALS = 10945.8285 EELEC = -138984.5632 EHBOND = 0.0000 RESTRAINT = 229.7084 EAMBER (non-restraint) = -76206.6060 EKCMT = 6662.7565 VIRIAL = 9512.3571 VOLUME = 305127.1778 Density = 0.9335 Ewald error estimate: 0.3743E-04 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 301.70 PRESS = -312.7 Etot = -58405.3863 EKtot = 17570.1648 EPtot = -75975.5511 BOND = 982.0291 ANGLE = 3239.5389 DIHED = 2478.1727 1-4 NB = 431.0897 1-4 EEL = 44739.6690 VDWAALS = 11009.5320 EELEC = -139094.0746 EHBOND = 0.0000 RESTRAINT = 238.4921 EAMBER (non-restraint) = -76214.0432 EKCMT = 6603.7436 VIRIAL = 8660.6762 VOLUME = 304656.3024 Density = 0.9350 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 38.200 TEMP(K) = 301.36 PRESS = -328.7 Etot = -58338.1022 EKtot = 17550.6945 EPtot = -75888.7967 BOND = 993.4988 ANGLE = 3261.6405 DIHED = 2465.9870 1-4 NB = 424.0561 1-4 EEL = 44609.7015 VDWAALS = 11055.8676 EELEC = -138946.9672 EHBOND = 0.0000 RESTRAINT = 247.4191 EAMBER (non-restraint) = -76136.2158 EKCMT = 6495.8001 VIRIAL = 8656.3912 VOLUME = 304428.8558 Density = 0.9357 Ewald error estimate: 0.4013E-04 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 38.400 TEMP(K) = 300.74 PRESS = -250.3 Etot = -58391.6654 EKtot = 17514.5151 EPtot = -75906.1805 BOND = 1007.7195 ANGLE = 3275.5989 DIHED = 2478.8403 1-4 NB = 440.8722 1-4 EEL = 44772.8641 VDWAALS = 11029.7141 EELEC = -139160.7982 EHBOND = 0.0000 RESTRAINT = 249.0086 EAMBER (non-restraint) = -76155.1890 EKCMT = 6592.8358 VIRIAL = 8236.1287 VOLUME = 304030.4307 Density = 0.9369 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 38.600 TEMP(K) = 297.08 PRESS = -207.5 Etot = -58586.8021 EKtot = 17300.9504 EPtot = -75887.7525 BOND = 987.7268 ANGLE = 3258.2580 DIHED = 2451.9557 1-4 NB = 424.4937 1-4 EEL = 44643.2242 VDWAALS = 11165.7568 EELEC = -139053.7172 EHBOND = 0.0000 RESTRAINT = 234.5494 EAMBER (non-restraint) = -76122.3020 EKCMT = 6525.3225 VIRIAL = 7885.4150 VOLUME = 303561.7843 Density = 0.9384 Ewald error estimate: 0.3440E-04 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 38.800 TEMP(K) = 299.12 PRESS = -402.5 Etot = -58510.8781 EKtot = 17419.8420 EPtot = -75930.7201 BOND = 956.6728 ANGLE = 3175.0523 DIHED = 2472.6358 1-4 NB = 429.1150 1-4 EEL = 44622.7567 VDWAALS = 11025.8176 EELEC = -138850.8923 EHBOND = 0.0000 RESTRAINT = 238.1219 EAMBER (non-restraint) = -76168.8420 EKCMT = 6428.5013 VIRIAL = 9063.0020 VOLUME = 303184.4767 Density = 0.9395 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 301.28 PRESS = -472.4 Etot = -58496.9193 EKtot = 17545.6690 EPtot = -76042.5883 BOND = 1007.5899 ANGLE = 3165.7134 DIHED = 2479.1223 1-4 NB = 429.9226 1-4 EEL = 44583.2358 VDWAALS = 10756.7856 EELEC = -138718.9320 EHBOND = 0.0000 RESTRAINT = 253.9740 EAMBER (non-restraint) = -76296.5624 EKCMT = 6584.4312 VIRIAL = 9671.1804 VOLUME = 302606.8086 Density = 0.9413 Ewald error estimate: 0.4270E-04 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 39.200 TEMP(K) = 303.16 PRESS = -334.3 Etot = -58437.3712 EKtot = 17655.2941 EPtot = -76092.6653 BOND = 952.6343 ANGLE = 3181.2901 DIHED = 2448.4468 1-4 NB = 415.5213 1-4 EEL = 44635.4221 VDWAALS = 10815.2240 EELEC = -138767.7301 EHBOND = 0.0000 RESTRAINT = 226.5261 EAMBER (non-restraint) = -76319.1914 EKCMT = 6623.1329 VIRIAL = 8803.6551 VOLUME = 302096.6647 Density = 0.9429 Ewald error estimate: 0.1658E-05 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 39.400 TEMP(K) = 300.62 PRESS = -503.6 Etot = -58176.6681 EKtot = 17507.2935 EPtot = -75683.9617 BOND = 970.4508 ANGLE = 3310.5203 DIHED = 2478.1265 1-4 NB = 435.1337 1-4 EEL = 44642.2970 VDWAALS = 10714.3760 EELEC = -138487.3063 EHBOND = 0.0000 RESTRAINT = 252.4403 EAMBER (non-restraint) = -75936.4019 EKCMT = 6485.8182 VIRIAL = 9765.9154 VOLUME = 301662.8906 Density = 0.9443 Ewald error estimate: 0.5843E-04 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 39.600 TEMP(K) = 299.82 PRESS = -661.8 Etot = -58330.1887 EKtot = 17460.9278 EPtot = -75791.1166 BOND = 967.9228 ANGLE = 3335.4871 DIHED = 2448.8045 1-4 NB = 416.3458 1-4 EEL = 44531.6545 VDWAALS = 10402.9250 EELEC = -138130.4489 EHBOND = 0.0000 RESTRAINT = 236.1925 EAMBER (non-restraint) = -76027.3091 EKCMT = 6584.8401 VIRIAL = 10885.6877 VOLUME = 300995.2683 Density = 0.9464 Ewald error estimate: 0.4189E-04 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 39.800 TEMP(K) = 300.32 PRESS = -217.1 Etot = -58325.4432 EKtot = 17489.6664 EPtot = -75815.1096 BOND = 946.4397 ANGLE = 3373.2053 DIHED = 2468.0815 1-4 NB = 415.4380 1-4 EEL = 44535.4461 VDWAALS = 10979.8158 EELEC = -138778.7283 EHBOND = 0.0000 RESTRAINT = 245.1923 EAMBER (non-restraint) = -76060.3019 EKCMT = 6583.6170 VIRIAL = 7992.4181 VOLUME = 300564.8916 Density = 0.9477 Ewald error estimate: 0.7853E-04 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 301.06 PRESS = -263.7 Etot = -58345.4324 EKtot = 17532.9889 EPtot = -75878.4213 BOND = 986.3911 ANGLE = 3405.1593 DIHED = 2454.3786 1-4 NB = 407.5240 1-4 EEL = 44428.1538 VDWAALS = 10970.2087 EELEC = -138718.9788 EHBOND = 0.0000 RESTRAINT = 188.7419 EAMBER (non-restraint) = -76067.1632 EKCMT = 6567.0758 VIRIAL = 8276.3918 VOLUME = 300219.6526 Density = 0.9488 Ewald error estimate: 0.9321E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 10000 S T E P S NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 293.43 PRESS = -322.0 Etot = -59095.5755 EKtot = 17088.6510 EPtot = -76184.2265 BOND = 956.4085 ANGLE = 3170.9642 DIHED = 2457.9372 1-4 NB = 422.3705 1-4 EEL = 44641.4272 VDWAALS = 11183.0875 EELEC = -139249.3299 EHBOND = 0.0000 RESTRAINT = 232.9082 EAMBER (non-restraint) = -76417.1347 EKCMT = 6406.6755 VIRIAL = 8651.6880 VOLUME = 321281.8740 Density = 0.8878 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 20.47 PRESS = 257.8 Etot = 2690.1904 EKtot = 1192.2232 EPtot = 1532.7103 BOND = 67.2237 ANGLE = 204.0331 DIHED = 32.0345 1-4 NB = 14.7686 1-4 EEL = 78.9126 VDWAALS = 505.2857 EELEC = 1685.7212 EHBOND = 0.0000 RESTRAINT = 21.1566 EAMBER (non-restraint) = 1511.5536 EKCMT = 434.6802 VIRIAL = 1637.4272 VOLUME = 11794.8551 Density = 0.0326 Ewald error estimate: 0.3748E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Build the list 5.99 (48.56% of List ) | Other 6.34 (51.44% of List ) | List time 12.33 (10.34% of Nonbo) | Short_ene time 28.73 (71.16% of Direc) | Other 11.64 (28.84% of Direc) | Direct Ewald time 40.38 (37.76% of Ewald) | Adjust Ewald time 0.24 ( 0.22% of Ewald) | Fill Bspline coeffs 4.50 (10.12% of Recip) | Fill charge grid 0.92 ( 2.08% of Recip) | Scalar sum 0.91 ( 2.05% of Recip) | Grad sum 1.41 ( 3.18% of Recip) | FFT back comm time 30.96 (87.15% of FFT t) | Other 4.57 (12.85% of FFT t) | FFT time 35.53 (79.87% of Recip) | Other 1.21 ( 2.71% of Recip) | Recip Ewald time 44.48 (41.60% of Ewald) | Force Adjust 13.02 (12.18% of Ewald) | Virial junk 8.18 ( 7.65% of Ewald) | Start synchronizatio 0.02 ( 0.02% of Ewald) | Other 0.61 ( 0.57% of Ewald) | Ewald time 106.93 (89.65% of Nonbo) | Other 0.02 ( 0.01% of Nonbo) | Nonbond force 119.28 (84.63% of Force) | Bond/Angle/Dihedral 0.77 ( 0.55% of Force) | FRC Collect time 14.65 (10.39% of Force) | Other 6.25 ( 4.43% of Force) | Force time 140.95 (49.41% of Runmd) | Shake time 1.90 ( 0.67% of Runmd) | Verlet update time 97.76 (34.27% of Runmd) | Ekcmr time 7.81 ( 2.74% of Runmd) | CRD distribute time 13.09 ( 4.59% of Runmd) | Other 23.78 ( 8.34% of Runmd) | Runmd Time 285.29 (99.74% of Total) | Other 0.74 ( 0.26% of Total) | Total time 286.02 (100.0% of ALL ) | Number of list builds : 1045 | Highest rstack allocated: 82692 | Highest istack allocated: 2041 | Final Performance Info: | ----------------------------------------------------- | Average timings for all steps: | Elapsed(s) = 285.73 Per Step(ms) = 28.57 | ns/day = 6.05 seconds/ns = 14286.30 | ----------------------------------------------------- | Job began at 11:40:23.817 on 02/23/2021 | Setup done at 11:40:24.557 on 02/23/2021 | Run done at 11:45:09.957 on 02/23/2021 | wallclock() was called 572203 times