------------------------------------------------------- Amber 6 SANDER Scripps/UCSF 1999 ------------------------------------------------------- | Thu Nov 17 03:19:37 2005 [-O]verwriting output File Assignments: |MDIN : eq.in |MDOUT: eq.out |INPCR: 2KGDKGE.allmin.rst |PARM : 2KGDKGE.top |RESTR: 2KGDKGE.eq.rst |REFC : refc |MDVEL: eq.mdvel |MDEN : eq.mden |MDCRD: eq.mdcrd |MDINF: mdinfo Here is the input file: molecular dynamics calculation of 2KGDKGE collagen equilibration &cntrl IMIN = 0, IREST = 0, NTX = 1, NTPR = 50, NTWR = 200, NTWX = 200, NTWV = 200, NTWE = 200, NTF = 2, NTB = 2, NTP = 1, DIELC = 1.0, SCNB = 2.0, SCEE = 1.2, NSTLIM = 100000, T = 0.0, DT = 0.001, TEMP0 = 300.0, TEMPI = 300.0, NTT = 1, NTC = 2, CUT = 9.0, &end ------------------------------------------------------------------------------- molecular dynamics calculation of 2KGDKGE collagen equilibration 1. RESOURCE USE: getting box info from bottom of parm getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found EWALD SPECIFIC INPUT: | Using the SGI specific (ZFFT3D) Fast Fourier Transform ------------------------------------------------- NO EWALD INPUT FOUND: USING DEFAULTS ------------------------------------------------- Largest sphere to fit in unit cell has radius = 11.499 Calculating ew_coeff from dsum_tol,cutoff Box X = 22.998 Box Y = 23.215 Box Z = 64.390 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 24 NFFT2 = 24 NFFT3 = 64 Cutoff= 9.000 Tol =0.100E-04 Ewald Coefficient = 0.30768 Interpolation order = 4 NATOM = 3711 NTYPES = 12 NBONH = 3362 MBONA = 376 NTHETH = 794 MTHETA = 538 NPHIH = 1397 MPHIA = 1081 NHPARM = 0 NPARM = 0 NNB = 8018 NRES = 1067 NBONA = 376 NTHETA = 538 NPHIA = 1081 NUMBND = 16 NUMANG = 31 NPTRA = 18 NATYP = 14 NPHB = 1 IFBOX = 1 NMXRS = 22 IFCAP = 0 EWALD MEMORY USE: | Total heap storage needed = 442 | Adjacent nonbond minimum mask = 8018 | Max number of pointers = 25 | List build maxmask = 16036 | Maximage = 5432 EWALD LOCMEM POINTER OFFSETS | Real memory needed by PME = 442 | Size of EEDTABLE = 20768 | Real memory needed by EEDTABLE = 83072 | Integer memory needed by ADJ = 16036 | Integer memory used by local nonb= 130799 | Real memory used by local nonb = 60828 | MAX NONBOND PAIRS = 5000000 | Memory Use Allocated Used | Real 2500000 289429 | Hollerith 600000 23335 | Integer 2000000 303204 | Max Nonbonded Pairs: 5000000 BOX TYPE: RECTILINEAR 2. CONTROL DATA FOR THE RUN TIMLIM= 999999. IREST = 0 IBELLY= 0 IMIN = 0 IPOL = 0 NTX = 1 NTXO = 1 IG = 71277 TEMPI = 300.00 HEAT = 0.000 NTB = 2 BOXX = 22.998 BOXY = 23.215 BOXZ = 64.390 NTT = 1 TEMP0 = 300.000 DTEMP = 0.000 TAUTP = 1.000 VLIMIT= 0.000 NTP = 1 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NPSCAL= 0 NTCM = 0 NSCM = 9999999 NSTLIM=***** NTU = 1 T = 0.000 DT = 0.00100 NTC = 2 TOL = 0.00001 JFASTW = 0 NTF = 2 NSNB = 25 CUT = 9.000 SCNB = 2.000 SCEE = 1.200 DIELC = 1.000 NTPR = 50 NTWR = 200 NTWX = 200 NTWV = 200 NTWE = 200 IOUTFM= 0 NTWPRT= 0 NTWPR0= 0 NTAVE= 0 NTR = 0 NTRX = 1 TAUR = 0.00000 NMROPT= 0 PENCUT= 0.10000 IVCAP = 0 MATCAP= 0 FCAP = 1.500 OTHER DATA: IFCAP = 0 NATCAP= 0 CUTCAP= 0.000 XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000 VRAND= 0 NATOM = 3711 NRES = 1067 Water definition for fast triangulated model: Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ; Hyd2_name = H2 3. ATOMIC COORDINATES AND VELOCITIES begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 1013 Sum of charges from parm topology file = 0.00000008 Forcing neutrality... --------------------------------------------------- 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 = 0.2088E-14 at 2.598900 | CHECK d/dx switch(x): max rel err = 0.7671E-11 at 2.757160 --------------------------------------------------- Total number of mask terms = 6996 Total number of mask terms = 13992 | Total Ewald setup time = 0.05768099 ------------------------------------------------------------------------------ NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 426.80 PRESS = -2103.92 Etot = -12452.5597 EKtot = 3295.3900 EPtot = -15747.9497 BOND = 12.5673 ANGLE = 133.9305 DIHED = 322.7583 1-4 NB = 135.6184 1-4 EEL = 3597.3927 VDWAALS = 2426.4760 EELEC = -22376.6929 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 877.9421 VIRIAL = 2439.6090 VOLUME = 34378.0923 Density = 1.1197 Ewald error estimate: 0.3842E-03 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 148.07 PRESS = 448.83 Etot = -11145.1044 EKtot = 1143.2532 EPtot = -12288.3577 BOND = 71.1107 ANGLE = 257.7056 DIHED = 338.6889 1-4 NB = 136.2460 1-4 EEL = 3569.9982 VDWAALS = 1874.1229 EELEC = -18536.2299 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 468.7981 VIRIAL = 124.1945 VOLUME = 35559.7892 Density = 1.0825 Ewald error estimate: 0.1357E-03 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 146.15 PRESS = -360.88 Etot = -11088.4319 EKtot = 1128.4224 EPtot = -12216.8542 BOND = 64.2540 ANGLE = 278.7467 DIHED = 344.5964 1-4 NB = 144.0804 1-4 EEL = 3598.0803 VDWAALS = 1629.6223 EELEC = -18276.2344 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 425.2427 VIRIAL = 701.1594 VOLUME = 35411.3326 Density = 1.0870 Ewald error estimate: 0.1325E-03 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 149.67 PRESS = -279.51 Etot = -11032.3635 EKtot = 1155.6555 EPtot = -12188.0189 BOND = 74.8009 ANGLE = 284.1256 DIHED = 342.5239 1-4 NB = 147.3426 1-4 EEL = 3586.7331 VDWAALS = 1622.6245 EELEC = -18246.1694 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 408.8278 VIRIAL = 621.6122 VOLUME = 35258.8926 Density = 1.0917 Ewald error estimate: 0.1463E-03 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 153.85 PRESS = 448.00 Etot = -10978.2124 EKtot = 1187.8815 EPtot = -12166.0939 BOND = 81.4204 ANGLE = 287.1828 DIHED = 339.9182 1-4 NB = 141.3793 1-4 EEL = 3586.2206 VDWAALS = 1650.1086 EELEC = -18252.3236 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 439.5817 VIRIAL = 98.7686 VOLUME = 35233.7821 Density = 1.0925 Ewald error estimate: 0.6441E-04 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 163.70 PRESS = 436.63 Etot = -10920.5253 EKtot = 1263.9590 EPtot = -12184.4844 BOND = 64.4590 ANGLE = 284.8152 DIHED = 358.9530 1-4 NB = 140.5056 1-4 EEL = 3580.8753 VDWAALS = 1571.8210 EELEC = -18185.9134 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 496.4814 VIRIAL = 163.4371 VOLUME = 35327.3873 Density = 1.0896 Ewald error estimate: 0.1254E-03 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 162.65 PRESS = -114.14 Etot = -10862.0177 EKtot = 1255.8765 EPtot = -12117.8942 BOND = 72.6908 ANGLE = 288.6914 DIHED = 355.4048 1-4 NB = 142.6003 1-4 EEL = 3575.0068 VDWAALS = 1567.6002 EELEC = -18119.8886 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 486.8244 VIRIAL = 574.2182 VOLUME = 35463.6660 Density = 1.0854 Ewald error estimate: 0.2470E-03 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 167.97 PRESS = -10.14 Etot = -10812.2208 EKtot = 1296.9652 EPtot = -12109.1861 BOND = 73.4305 ANGLE = 299.1162 DIHED = 350.7076 1-4 NB = 141.5308 1-4 EEL = 3581.2278 VDWAALS = 1656.5132 EELEC = -18211.7121 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 512.7895 VIRIAL = 520.5451 VOLUME = 35435.1804 Density = 1.0863 Ewald error estimate: 0.1707E-03 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 170.53 PRESS = 281.78 Etot = -10764.6647 EKtot = 1316.7117 EPtot = -12081.3765 BOND = 79.9430 ANGLE = 299.8207 DIHED = 353.0533 1-4 NB = 142.4937 1-4 EEL = 3572.0191 VDWAALS = 1672.5975 EELEC = -18201.3037 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 524.5974 VIRIAL = 309.2277 VOLUME = 35399.5817 Density = 1.0874 Ewald error estimate: 0.2177E-03 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 176.49 PRESS = -310.73 Etot = -10716.5463 EKtot = 1362.7403 EPtot = -12079.2866 BOND = 64.2869 ANGLE = 287.5030 DIHED = 351.0925 1-4 NB = 143.3151 1-4 EEL = 3575.8004 VDWAALS = 1690.8947 EELEC = -18192.1791 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 528.5553 VIRIAL = 765.5396 VOLUME = 35322.8160 Density = 1.0897 Ewald error estimate: 0.2572E-03 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 179.54 PRESS = -85.96 Etot = -10666.5220 EKtot = 1386.2548 EPtot = -12052.7768 BOND = 78.6968 ANGLE = 291.4865 DIHED = 342.5303 1-4 NB = 137.6233 1-4 EEL = 3565.1542 VDWAALS = 1579.2063 EELEC = -18047.4741 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 526.7442 VIRIAL = 592.5203 VOLUME = 35439.2871 Density = 1.0862 Ewald error estimate: 0.2233E-03 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 179.23 PRESS = 130.59 Etot = -10618.7869 EKtot = 1383.9151 EPtot = -12002.7020 BOND = 86.4937 ANGLE = 290.1146 DIHED = 356.6708 1-4 NB = 133.7013 1-4 EEL = 3576.1335 VDWAALS = 1567.3546 EELEC = -18013.1705 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 531.7915 VIRIAL = 431.7959 VOLUME = 35463.6495 Density = 1.0854 Ewald error estimate: 0.2447E-03 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 179.43 PRESS = -338.85 Etot = -10570.8761 EKtot = 1385.4446 EPtot = -11956.3208 BOND = 81.2563 ANGLE = 298.0843 DIHED = 361.5074 1-4 NB = 140.6858 1-4 EEL = 3571.3905 VDWAALS = 1576.9835 EELEC = -17986.2285 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 534.6377 VIRIAL = 794.1649 VOLUME = 35473.0752 Density = 1.0851 Ewald error estimate: 0.3312E-03 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 186.11 PRESS = 203.12 Etot = -10529.7878 EKtot = 1436.9642 EPtot = -11966.7520 BOND = 75.4256 ANGLE = 302.4691 DIHED = 357.2550 1-4 NB = 139.1250 1-4 EEL = 3579.3146 VDWAALS = 1589.8524 EELEC = -18010.1937 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 562.4174 VIRIAL = 407.1714 VOLUME = 35398.3096 Density = 1.0874 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 188.76 PRESS = -12.03 Etot = -10483.8935 EKtot = 1457.4815 EPtot = -11941.3750 BOND = 89.9808 ANGLE = 289.5778 DIHED = 367.7343 1-4 NB = 141.2559 1-4 EEL = 3580.4609 VDWAALS = 1631.2295 EELEC = -18041.6143 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 576.0965 VIRIAL = 585.3080 VOLUME = 35475.3139 Density = 1.0851 Ewald error estimate: 0.1459E-03 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 191.75 PRESS = -89.19 Etot = -10440.8379 EKtot = 1480.5189 EPtot = -11921.3568 BOND = 82.6610 ANGLE = 313.6290 DIHED = 347.8407 1-4 NB = 152.2258 1-4 EEL = 3586.5230 VDWAALS = 1624.3623 EELEC = -18028.5986 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 574.8761 VIRIAL = 643.2795 VOLUME = 35519.7542 Density = 1.0837 Ewald error estimate: 0.1385E-03 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 190.99 PRESS = 174.56 Etot = -10398.8661 EKtot = 1474.6561 EPtot = -11873.5222 BOND = 82.9795 ANGLE = 317.0615 DIHED = 348.9256 1-4 NB = 147.7152 1-4 EEL = 3589.0150 VDWAALS = 1611.9405 EELEC = -17971.1595 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 571.1093 VIRIAL = 437.2575 VOLUME = 35514.2459 Density = 1.0839 Ewald error estimate: 0.9335E-06 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 197.90 PRESS = 478.78 Etot = -10357.2024 EKtot = 1528.0550 EPtot = -11885.2574 BOND = 80.7517 ANGLE = 312.6080 DIHED = 362.8789 1-4 NB = 138.9509 1-4 EEL = 3577.5711 VDWAALS = 1541.5777 EELEC = -17899.5958 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 615.7852 VIRIAL = 247.5566 VOLUME = 35620.7855 Density = 1.0806 Ewald error estimate: 0.3217E-03 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 197.18 PRESS = 32.71 Etot = -10313.5308 EKtot = 1522.4590 EPtot = -11835.9898 BOND = 79.1456 ANGLE = 298.5148 DIHED = 355.1237 1-4 NB = 143.9292 1-4 EEL = 3580.0837 VDWAALS = 1554.0256 EELEC = -17846.8124 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 590.8833 VIRIAL = 565.6863 VOLUME = 35671.8856 Density = 1.0791 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 199.82 PRESS = -221.41 Etot = -10273.0188 EKtot = 1542.8324 EPtot = -11815.8512 BOND = 84.2743 ANGLE = 319.2587 DIHED = 357.4145 1-4 NB = 147.2070 1-4 EEL = 3581.3634 VDWAALS = 1603.9193 EELEC = -17909.2884 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 616.1756 VIRIAL = 786.6233 VOLUME = 35655.0383 Density = 1.0796 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 203.54 PRESS = 31.83 Etot = -10236.2161 EKtot = 1571.5977 EPtot = -11807.8138 BOND = 85.3825 ANGLE = 323.1047 DIHED = 352.7991 1-4 NB = 142.3680 1-4 EEL = 3577.4265 VDWAALS = 1587.6128 EELEC = -17876.5075 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 623.6819 VIRIAL = 599.1817 VOLUME = 35645.4691 Density = 1.0799 Ewald error estimate: 0.1033E-03 ------------------------------------------------------------------------------ NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 203.83 PRESS = -214.55 Etot = -10196.5685 EKtot = 1573.8124 EPtot = -11770.3808 BOND = 83.7718 ANGLE = 308.6904 DIHED = 366.4654 1-4 NB = 140.1130 1-4 EEL = 3572.0021 VDWAALS = 1570.8294 EELEC = -17812.2530 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 603.2216 VIRIAL = 768.6250 VOLUME = 35706.4731 Density = 1.0780 Ewald error estimate: 0.1095E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 210.10 PRESS = -503.25 Etot = -10163.6178 EKtot = 1622.2210 EPtot = -11785.8387 BOND = 88.7390 ANGLE = 310.7674 DIHED = 350.5414 1-4 NB = 147.9131 1-4 EEL = 3589.1777 VDWAALS = 1591.7035 EELEC = -17864.6810 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 639.8733 VIRIAL = 1026.0240 VOLUME = 35538.3719 Density = 1.0831 Ewald error estimate: 0.1101E-03 ------------------------------------------------------------------------------ NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 208.55 PRESS = 396.96 Etot = -10130.3427 EKtot = 1610.2376 EPtot = -11740.5803 BOND = 100.8381 ANGLE = 317.8573 DIHED = 364.9563 1-4 NB = 139.9588 1-4 EEL = 3577.9460 VDWAALS = 1552.3362 EELEC = -17794.4730 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 643.1947 VIRIAL = 338.6115 VOLUME = 35537.4382 Density = 1.0832 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 207.12 PRESS = 470.08 Etot = -10092.7921 EKtot = 1599.2121 EPtot = -11692.0042 BOND = 96.5961 ANGLE = 329.2549 DIHED = 354.0771 1-4 NB = 141.8997 1-4 EEL = 3576.9370 VDWAALS = 1508.4575 EELEC = -17699.2265 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 632.3693 VIRIAL = 270.6108 VOLUME = 35642.5276 Density = 1.0800 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 213.15 PRESS = -248.57 Etot = -10058.5996 EKtot = 1645.7516 EPtot = -11704.3512 BOND = 87.8489 ANGLE = 338.5627 DIHED = 357.4076 1-4 NB = 145.9397 1-4 EEL = 3576.6637 VDWAALS = 1460.5808 EELEC = -17671.3546 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 650.8864 VIRIAL = 841.7288 VOLUME = 35558.8374 Density = 1.0825 Ewald error estimate: 0.2615E-03 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 214.86 PRESS = -69.15 Etot = -10025.3883 EKtot = 1659.0069 EPtot = -11684.3952 BOND = 84.1991 ANGLE = 345.4181 DIHED = 356.0708 1-4 NB = 144.7927 1-4 EEL = 3570.6612 VDWAALS = 1471.5686 EELEC = -17657.1058 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 660.9832 VIRIAL = 714.1164 VOLUME = 35585.2986 Density = 1.0817 Ewald error estimate: 0.7652E-04 ------------------------------------------------------------------------------ NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 214.56 PRESS = -69.05 Etot = -9988.5630 EKtot = 1656.6885 EPtot = -11645.2515 BOND = 85.0209 ANGLE = 343.0498 DIHED = 355.6822 1-4 NB = 140.2020 1-4 EEL = 3555.9007 VDWAALS = 1463.2108 EELEC = -17588.3180 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 640.3891 VIRIAL = 693.5836 VOLUME = 35680.8384 Density = 1.0788 Ewald error estimate: 0.9127E-04 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 216.31 PRESS = 658.73 Etot = -9954.4493 EKtot = 1670.2169 EPtot = -11624.6662 BOND = 91.0636 ANGLE = 329.8700 DIHED = 346.6883 1-4 NB = 138.1831 1-4 EEL = 3566.0907 VDWAALS = 1423.6158 EELEC = -17520.1778 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 619.6028 VIRIAL = 110.8782 VOLUME = 35768.1734 Density = 1.0762 Ewald error estimate: 0.1616E-03 ------------------------------------------------------------------------------ NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 216.53 PRESS = 294.44 Etot = -9918.5163 EKtot = 1671.8606 EPtot = -11590.3769 BOND = 92.5567 ANGLE = 342.4055 DIHED = 366.6082 1-4 NB = 140.8946 1-4 EEL = 3565.5545 VDWAALS = 1490.6429 EELEC = -17589.0393 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 640.6509 VIRIAL = 413.1377 VOLUME = 35787.1534 Density = 1.0756 Ewald error estimate: 0.3851E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 223.09 PRESS = 194.77 Etot = -9886.6489 EKtot = 1722.5351 EPtot = -11609.1841 BOND = 87.2655 ANGLE = 343.8119 DIHED = 362.0766 1-4 NB = 141.6785 1-4 EEL = 3571.2195 VDWAALS = 1516.3597 EELEC = -17631.5958 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 666.4494 VIRIAL = 515.9431 VOLUME = 35789.1079 Density = 1.0755 Ewald error estimate: 0.4343E-03 ------------------------------------------------------------------------------ NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 220.94 PRESS = 256.52 Etot = -9853.2928 EKtot = 1705.9503 EPtot = -11559.2432 BOND = 107.9822 ANGLE = 352.9380 DIHED = 360.5531 1-4 NB = 141.3904 1-4 EEL = 3567.1983 VDWAALS = 1453.2020 EELEC = -17542.5072 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 654.9751 VIRIAL = 456.2853 VOLUME = 35873.3642 Density = 1.0730 Ewald error estimate: 0.2848E-03 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 223.72 PRESS = 126.46 Etot = -9821.9593 EKtot = 1727.3643 EPtot = -11549.3236 BOND = 96.8298 ANGLE = 354.2019 DIHED = 361.0764 1-4 NB = 143.7498 1-4 EEL = 3572.1313 VDWAALS = 1440.3431 EELEC = -17517.6558 EHBOND = 0.0000 CONSTRAINT = 0.0000 EKCMT = 675.8968 VIRIAL = 577.9119 VOLUME = 35887.5244 Density = 1.0726 Ewald error estimate: 0.3573E-03 ------------------------------------------------------------------------------ EWALD BOMB in subroutine ewald_list volume of ucell too big!! a regular restart should fix things