------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/20/2008 at 11:03:54 [-O]verwriting output File Assignments: | MDIN: md.in | MDOUT: md.out |INPCRD: inpcrd | PARM: prmtop |RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: foo &cntrl imin=0, irest=0, ntx=1, nstlim=4, dt=0.002, temp0=300.0, tempi=300.0, ntc=2, ntf=2, ntb=1, cut=8.0, ntt=1, ntpr=1, ifqnt=1 / &ewald use_pme=1 / &qmmm iqmatoms=1585, 1586, 1587, 1588, 1589, 1590, 1591, 1592, 1593, 1594, 1595, 1596, 1597, 1598, 1599, 1600, 1601, 1602, 1603, 1604, 1605, 1606, 1607, 1608, 1609, 1610, 1611, 1612, 1613, 1614, 1615, 1616, 1617, 1618, 3348, 3349, 3350, 3351, 3352, 3353, 3354, 3355, 3356, 3357, 3358, 3359, 3360, 3361, 3362, 3363, 3364, 3365, 3366, 3367, 3368, 3369, 3370, 3371, 3372, 3373, 3374, 3375, 3376, qm_theory='AM1', qmcharge=0, verbosity=0, qmshake=1, qmcut=8.0, qm_ewald=1, qm_pme=1, verbosity=4, writepdb=0, adjust_q=2, diag_routine=2, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 37.070 | New format PARM file being parsed. | Version = 1.000 Date = 08/11/05 Time = 13:05:27 NATOM = 41778 NTYPES = 17 NBONH = 40054 MBONA = 1754 NTHETH = 3777 MTHETA = 2371 NPHIH = 7196 MPHIA = 4409 NHPARM = 0 NPARM = 0 NNB = 69799 NRES = 13026 NBONA = 1754 NTHETA = 2371 NPHIA = 4409 NUMBND = 42 NUMANG = 89 NPTRA = 39 NATYP = 30 NPHB = 1 IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 2216252 | Hollerith 263696 | Integer 1160650 | Max Pairs 6963000 | nblistReal 501336 | nblist Int 2008911 | Total 61841 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 4, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 300.00000, tautp = 1.00000 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 = 74.141 Box Y = 77.969 Box Z = 88.178 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 80 NFFT2 = 80 NFFT3 = 90 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 QMMM options: ifqnt = True nquant = 63 qmgb = 0 qmcharge = 0 adjust_q = 2 spin = 1 qmcut = 8.0000 qmshake = 1 lnk_atomic_no = 1 lnk_dis = 1.0900 qmmm_int = 1 qm_theory = AM1 verbosity = 4 qmqmdx = Analytical tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT]) scfconv = 0.100E-07 itrmax = 1000 printcharges = False peptide_corr = False qmqmrij_incore = True qmmmrij_incore = True qmqm_erep_incore = True pseudo_diag = True pseudo_diag_criteria = 0.0500 diag_routine = 2 qm_ewald = 1 qm_pme = True kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27 | MPI Timing options: | profile_mpi = 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 12795 | Atom division among processors: | 0 20889 41778 |QMMM: Running QMMM calculation in parallel mode on 2 threads. |QMMM: All atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 20889 ( 20889) |QMMM: Thread( 1): 20890-> 41778 ( 20889) |QMMM: Quantum atom + link atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 32 ( 32) |QMMM: Thread( 1): 33-> 66 ( 34) Sum of charges from parm topology file = -0.00000011 Forcing neutrality... | Running AMBER/MPI version on 2 nodes QMMM: ADJUSTING CHARGES QMMM: ---------------------------------------------------------------------- QMMM: adjust_q = 2 QMMM: Uniformally adjusting the charge of MM atoms to conserve total charge. QMMM: qm_charge = 0 QMMM: QM atom RESP charge sum (inc MM link) = -0.750 QMMM: Adjusting each MM atom resp charge by = 0.000 QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 85280. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 85277. NUM_NOSHAKE = 0 CORRECTED RNDFP = 85277. | TOTAL # of degrees of freedom (RNDF) = 85277. --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 3582889 | TOTAL SIZE OF NONBOND LIST = 7346286 |QMMM: KVector division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 155 ( 155) |QMMM: Thread( 1): 156-> 309 ( 154) QMMM: Ewald - kmaxq(x,y,z) = 5 , 5 , 5 QMMM: Ewald - ksqmaxq = 27 QMMM: Ewald - Total number of k vectors = 309 QMMM: No. QMMM Pairs per QM atom: 621 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.111 2.087 -2.877 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.461 3.808 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.878 -1.357 3.594 -0.416 0.043 QMMM: ------------------------------------------------------------------------ -------------------------------------------------------------------------------- 3.1 QM CALCULATION INFO -------------------------------------------------------------------------------- QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 94 | QMMM: Parameter sets in use: | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: S : M.J.S.DEWAR et al. INORG. CHEM., 29, 3881, (1990) | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is disabled. | QMMM: Using dspev routine (diag_routine=2). | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- | QMMM: QM Atom Type Info : 1216 bytes | QMMM: QM RESP Charge Storage : 504 bytes | QMMM: QM Atom Number List : 264 bytes | QMMM: Link Atom Pairs : 120 bytes | QMMM: QM Atomic Number List : 264 bytes | QMMM: QM-MM Pair List : 166864 bytes | QMMM: QM Atom Mask : 83556 bytes | QMMM: QM Coordinate Arrays : 1338480 bytes | QMMM: Scaled MM Charge Array : 334224 bytes | QMMM: SCF Mulliken Charge Storage : 528 bytes | QMMM: QM Ewald Arrays : 500776 bytes | QMMM: QM Force Arrays : 1004256 bytes | QMMM: Density Matrix : 113568 bytes | QMMM: Density Matrix Copies : 114912 bytes | QMMM: Fock2 Density Matrix Workspace : 8448 bytes | QMMM: Fock Matrix : 113568 bytes | QMMM: Eigen Vector Storage : 225792 bytes | QMMM: QM-QM Elec Repulsion Integrals : 188848 bytes | QMMM: QM 2-Elec Repulsion Integrals : 539808 bytes | QMMM: 1-Electron Matrix : 113568 bytes | QMMM: _REAL_ parameter storage : 108744 bytes | QMMM: integer parameter storage : 2136 bytes | QMMM: QM-QM RIJ Eqns storage : 60088 bytes | QMMM: QM-MM RIJ Eqns storage : 1803384 bytes | QMMM: _REAL_ Scratch arrays : 1974912 bytes | QMMM: Integer Scratch arrays : 557512 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 8.923 Mb QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1585 C -0.4720 1.4342 -2.2276 QMMM: 2 1586 H -1.4629 1.8810 -2.1467 QMMM: 3 1587 C -0.6276 0.0568 -2.8060 QMMM: 4 1588 H 0.3408 -0.4424 -2.8394 QMMM: 5 1589 H -1.2406 -0.5222 -2.1152 QMMM: 6 1590 C -1.2833 -0.0146 -4.1516 QMMM: 7 1591 H -2.3377 0.2568 -4.0994 QMMM: 8 1592 H -0.8088 0.6881 -4.8365 QMMM: 9 1593 C -1.1493 -1.3839 -4.7876 QMMM: 10 1594 H -1.5525 -1.3386 -5.7993 QMMM: 11 1595 H -0.0837 -1.5699 -4.9219 QMMM: 12 1596 N -1.6677 -2.4993 -4.0582 QMMM: 13 1597 H -1.1086 -2.7427 -3.2530 QMMM: 14 1598 C -2.7942 -3.2234 -4.3521 QMMM: 15 1599 N -3.5952 -2.9371 -5.4417 QMMM: 16 1600 H -3.3724 -2.1734 -6.0640 QMMM: 17 1601 H -4.4054 -3.5136 -5.6188 QMMM: 18 1602 N -3.1072 -4.2976 -3.5389 QMMM: 19 1603 H -2.5004 -4.4856 -2.7537 QMMM: 20 1604 H -3.9324 -4.8610 -3.6859 QMMM: 21 1605 C 0.0344 1.4060 -0.7793 QMMM: 22 1606 O -0.2727 0.4854 0.0257 QMMM: 23 1607 N 0.7707 2.5003 -0.3442 QMMM: 24 1608 H 1.0601 3.2134 -0.9983 QMMM: 25 1609 C 1.3612 2.5218 0.9566 QMMM: 26 1610 H 1.0008 1.6566 1.5131 QMMM: 27 1611 C 2.8871 2.3990 1.0078 QMMM: 28 1612 H 3.2241 3.2554 0.4237 QMMM: 29 1613 H 3.2196 2.6007 2.0260 QMMM: 30 1614 S 3.7860 0.9564 0.5209 QMMM: 31 1615 C 0.8791 3.7849 1.7760 QMMM: 32 1616 O 0.5148 4.8610 1.2308 QMMM: 33 1617 N 0.8384 3.6449 3.1583 QMMM: 34 1618 H 1.1236 2.7731 3.5811 QMMM: 35 3348 C 1.9600 -1.5251 2.5202 QMMM: 36 3349 H 1.6905 -0.6169 1.9811 QMMM: 37 3350 C 3.3755 -1.7855 2.0988 QMMM: 38 3351 H 3.6908 -2.7119 2.5788 QMMM: 39 3352 H 3.4261 -2.0334 1.0386 QMMM: 40 3353 S 4.4054 -0.3488 2.2044 QMMM: 41 3354 C 1.0046 -2.6213 2.1015 QMMM: 42 3355 O 0.8619 -3.6432 2.8251 QMMM: 43 3356 N 0.2941 -2.4008 0.9536 QMMM: 44 3357 H 0.4108 -1.5787 0.3786 QMMM: 45 3358 C -0.8151 -3.2410 0.5907 QMMM: 46 3359 H -0.7582 -4.1800 1.1413 QMMM: 47 3360 C -2.1686 -2.6105 0.9081 QMMM: 48 3361 H -2.2550 -1.6942 0.3241 QMMM: 49 3362 H -2.9354 -3.2939 0.5434 QMMM: 50 3363 C -2.3860 -2.3325 2.3406 QMMM: 51 3364 C -2.1265 -1.0616 2.8484 QMMM: 52 3365 H -1.7242 -0.3091 2.1864 QMMM: 53 3366 C -2.3774 -0.7639 4.1778 QMMM: 54 3367 H -2.1947 0.2342 4.5478 QMMM: 55 3368 C -2.8760 -1.7411 5.0265 QMMM: 56 3369 H -3.0722 -1.5144 6.0640 QMMM: 57 3370 C -3.1262 -3.0118 4.5326 QMMM: 58 3371 H -3.5078 -3.7765 5.1929 QMMM: 59 3372 C -2.8894 -3.3059 3.1988 QMMM: 60 3373 H -3.0875 -4.2991 2.8236 QMMM: 61 3374 C -0.7685 -3.7054 -0.9225 QMMM: 62 3375 O -1.4237 -4.7625 -1.1889 QMMM: 63 3376 O -0.0486 -3.0664 -1.7853 QMMM: 64 *H 0.1111 2.0868 -2.8773 QMMM: 65 *H 0.5232 4.4614 3.8079 QMMM: 66 *H 1.8784 -1.3568 3.5940 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- QMMM: Allocating qmmmrijdata array as 11 x 20493 QMMM: to hold min npairs of 621 and nquant per thread of 32 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1308176.2745695 -1308176.2745695 0.0000000000000 QMMM: 2 -1340816.5483642 -32640.273794646 0.60299277770887 QMMM: 3 -1319086.9980602 21729.550303972 1.7001347527663 QMMM: 4 -1210137.3664722 108949.63158802 1.9988810003609 QMMM: 5 -1227170.6193526 -17033.252880445 1.9999999999855 QMMM: 6 -1239445.6645597 -12275.045207046 1.9501721680447 QMMM: 7 -1250494.9773493 -11049.312789602 1.9003930873030 QMMM: 8 -1259574.4475174 -9079.4701680855 1.8504050099637 QMMM: 9 -1269115.2250637 -9540.7775462873 1.8009429985594 QMMM: 10 -1277911.5241812 -8796.2991175074 1.7512782764124 QMMM: 11 -1285246.1965404 -7334.6723592391 1.7016136357299 QMMM: 12 -1291965.0757094 -6718.8791689835 1.6515919725972 QMMM: 13 -1298356.8863567 -6391.8106473212 1.6011053148637 QMMM: 14 -1304601.6348532 -6244.7484965296 1.5507268922839 QMMM: 15 -1310279.7741656 -5678.1393123316 1.4985879868518 QMMM: 16 -1316369.5238473 -6089.7496817037 1.4464793322828 QMMM: 17 -1318225.9674910 -1856.4436437199 1.4077210700855 QMMM: 18 -1321816.2024920 -3590.2350010448 1.3660467803403 QMMM: 19 -1327122.7346238 -5306.5321317499 1.3265985932091 QMMM: 20 -1327473.2346113 -350.49998747255 1.2816908406803 QMMM: 21 -1329805.2936777 -2332.0590664332 1.2315781187604 QMMM: 22 -1334957.4942290 -5152.2005512828 1.1532245801574 QMMM: 23 -1335342.9378387 -385.44360970985 1.0387356710344 QMMM: 24 -1337984.0747264 -2641.1368877434 0.97881979711945 QMMM: 25 -1346325.0904769 -8341.0157504522 0.76035296653665 QMMM: 26 -1340802.3510549 5522.7394219737 0.65530056116968 QMMM: 27 -1341593.4439112 -791.09285633033 0.62808022008208 QMMM: 28 -1341920.2602007 -326.81628945889 0.57643862211204 QMMM: 29 -1342011.9190248 -91.658824112965 0.51840793888792 QMMM: 30 -1342135.1839857 -123.26496094093 0.46170937298453 QMMM: 31 -1342256.1538839 -120.96989815985 0.40817752493099 QMMM: 32 -1342223.5977852 32.556098657427 0.35682155636904 QMMM: 33 -1342217.1310519 6.4667333855759 0.30236004067582 QMMM: 34 -1342251.8304571 -34.699405266205 0.24800447440676 QMMM: 35 -1342206.1114910 45.718966113403 0.19206388506553 QMMM: 36 -1342201.2083537 4.9031373099424 0.14483974884242 QMMM: 37 -1342218.7044799 -17.496126190526 0.99140997659872E-01 QMMM: 38 -1342212.4167795 6.2877003808971 0.58672621137976E-01 QMMM: 39 -1342215.5534182 -3.1366386404261 0.10485682059007E-01 QMMM: 40* -1342216.5144900 -0.96107184467837 0.41041434035078E-02 QMMM: 41* -1342216.1743775 0.34011250198819 0.13153342100223E-02 QMMM: 42* -1342216.1709265 0.34509904216975E-02 0.62289070236488E-03 QMMM: 43* -1342216.1453038 0.25622747605667E-01 0.36094838962453E-03 QMMM: 44* -1342216.1437105 0.15932673122734E-02 0.11971085936535E-04 QMMM: 45* -1342216.1436721 0.38364203646779E-04 0.75840699498286E-05 QMMM: 46* -1342216.1433511 0.32102176919580E-03 0.54712183559236E-05 QMMM: 47* -1342216.1431108 0.24026236496866E-03 0.13026556751061E-05 QMMM: 48* -1342216.1431254 -0.14509540051222E-04 0.47509389178302E-06 QMMM: 49* -1342216.1431243 0.10696239769459E-05 0.31005875689161E-06 QMMM: 50* -1342216.1431099 0.14392891898751E-04 0.11453422410490E-06 QMMM: 51* -1342216.1431126 -0.26640482246876E-05 0.29207095186834E-07 QMMM: 52* -1342216.1431109 0.16479752957821E-05 0.21443171682733E-07 QMMM: 53* -1342216.1431115 -0.55506825447083E-06 0.10910910619444E-07 QMMM: 54* -1342216.1431115 0.0000000000000 0.0000000000000 QMMM: 55 -1342216.1414466 0.16648506280035E-02 0.10870704926225E-05 QMMM: 56 -1342216.1414379 0.86918007582426E-05 0.41156341712423E-06 QMMM: 57 -1342216.1413684 0.69526256993413E-04 0.18372318355553E-06 QMMM: 58 -1342216.1412712 0.97204698249698E-04 0.10263394178978E-06 QMMM: 59 -1342216.1412548 0.16358913853765E-04 0.27714174732907E-07 QMMM: 60 -1342216.1412450 0.98366290330887E-05 0.20768043951236E-07 QMMM: 61 -1342216.1412270 0.18030172213912E-04 0.14690515914850E-07 QMMM: 62 -1342216.1412272 -0.27590431272984E-06 0.17284942366302E-08 QMMM: 63 -1342216.1412274 -0.13457611203194E-06 0.10987091236814E-08 QMMM: 64 -1342216.1412276 -0.17858110368252E-06 0.74622952261905E-09 QMMM: 65 -1342216.1412275 0.30500814318657E-07 0.15002910025430E-09 QMMM: 66 -1342216.1412275 0.20489096641541E-07 0.11881406969394E-09 QMMM: 67 -1342216.1412275 0.49825757741928E-07 0.88937968101277E-10 QMMM: 68 -1342216.1412275 -0.23283064365387E-09 0.88173912615730E-11 QMMM: SCF Converged to 0.1000E-07 in: 68 Cycles QMMM: QMMM: SCF Energy =-546600.65896748367231 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122745 KCal/mol) QMMM: QM core - QM core energy = 28429.89575905 eV ( 655621.82609944 KCal/mol) QMMM: QM core - MM atom energy = -285.63286927 eV ( -6586.97959818 KCal/mol) QMMM: Total core - core energy = 28144.26288978 eV ( 649034.84650127 KCal/mol) QMMM: Total energy = -30058.59653641 eV ( -693181.29472619 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.09302427688493 25.81351017545896 -39.44724873014596 QMMM: Atm 2: 15.93860584371406 -17.82517543092039 5.81980443743721 QMMM: Atm 3: -7.89760031495981 -19.78514366028779 -0.81026903641676 QMMM: Atm 4: -28.40545095099219 9.69632919989460 1.76683720872502 QMMM: Atm 5: 16.95853247791544 17.01208817889197 -23.81283539437766 QMMM: Atm 6: 0.43924179646430 0.97021949610184 -5.29863789347531 QMMM: Atm 7: 25.71416744092707 -8.23258188468114 -5.72284323547330 QMMM: Atm 8: -13.07440536550455 -19.47865543734150 18.42559003827646 QMMM: Atm 9: 8.03798041542973 2.70239933919379 -5.02116468662271 QMMM: Atm 10: 15.84860269119118 -2.69840488344499 27.72035849656521 QMMM: Atm 11: -37.10562360999705 8.52675795529107 1.70378863359687 QMMM: Atm 12: -8.29914499841894 -1.63596264142400 -11.07679826189912 QMMM: Atm 13: 3.70438757951857 3.30058861165309 -3.28061973498193 QMMM: Atm 14: 18.85720685270276 7.34349573080210 9.05233625276133 QMMM: Atm 15: -0.61963941538011 1.63305704063472 0.11348235471097 QMMM: Atm 16: 6.25193611601971 13.44714662670970 -11.07200009812342 QMMM: Atm 17: -11.13799627580351 -11.88902032230735 -0.55294109866281 QMMM: Atm 18: -1.45987413292701 3.56137702776260 -1.14162625018829 QMMM: Atm 19: 10.73156055537439 3.61805128145825 3.83766110882561 QMMM: Atm 20: -12.79207143108120 -12.09342418209346 -2.88636495114541 QMMM: Atm 21: -6.44951847413792 -6.68068290800443 12.59512622222436 QMMM: Atm 22: -5.25660977869336 -10.51728851651852 16.66018225519402 QMMM: Atm 23: 1.26989744664044 5.82753380306814 20.50381140113980 QMMM: Atm 24: 0.20800646144184 0.53496686266510 -7.26120986593743 QMMM: Atm 25: 1.02942390416186 -8.77219598399481 -7.13784389890506 QMMM: Atm 26: 18.50802435853571 29.69603435634769 -18.67826735220882 QMMM: Atm 27: 6.55431768350541 9.58187777896051 -6.71576406607288 QMMM: Atm 28: -24.70804771088480 -16.70066955630956 27.08654242331306 QMMM: Atm 29: -1.37322131318309 -6.22262210266309 -29.14928615259180 QMMM: Atm 30: 1.49854228799535 2.46766751080405 -4.35929449852716 QMMM: Atm 31: 8.60698501995765 -30.29099945527594 -16.73020021209343 QMMM: Atm 32: -11.50380879365311 32.58522383702219 -17.15713145339005 QMMM: Atm 33: -25.77631630644336 54.23417380936167 50.01661881628164 QMMM: Atm 34: 15.46638520793866 -41.31648992052332 -1.14991960050976 QMMM: Atm 35: -16.72592434783364 12.68406447545295 43.67086921465727 QMMM: Atm 36: 14.77018002090915 -28.85456911700505 -10.14460137151416 QMMM: Atm 37: 14.92979072644483 -16.36676258873298 -10.09534848582676 QMMM: Atm 38: -21.97376920495299 7.78035944790414 -22.43977625368980 QMMM: Atm 39: 6.14916113988407 10.47874336146700 31.92527717386995 QMMM: Atm 40: 13.94871733979561 -12.70496949365509 0.86361027723490 QMMM: Atm 41: 9.24732218800588 -8.84952790413596 -7.76003031782791 QMMM: Atm 42: -1.54995833862688 -3.49548151059675 3.87727135240402 QMMM: Atm 43: 51.69777065432414 19.70266031724301 22.61913951369020 QMMM: Atm 44: -4.48845322929380 4.22713137187152 -11.15522531663843 QMMM: Atm 45: -57.30279142757036 -18.03974441028665 -20.30075425559282 QMMM: Atm 46: 8.74829324605653 8.51553693625192 -2.80270669248987 QMMM: Atm 47: 0.47061661594363 0.57551804630359 0.50192760586417 QMMM: Atm 48: -0.04658036840749 0.15086650089205 -0.37518802467256 QMMM: Atm 49: -0.06956133598972 0.10487856254608 -0.39144252362812 QMMM: Atm 50: 0.04403458468312 -0.10105891307242 0.20337247156316 QMMM: Atm 51: 0.05972262522872 -0.25149628098814 0.31258201895320 QMMM: Atm 52: -0.04143720005513 0.26037418606568 -0.34952221111977 QMMM: Atm 53: 0.05913878496839 -0.25840966563351 0.15960923005634 QMMM: Atm 54: -0.03223540872995 0.22267053193402 -0.09134768460919 QMMM: Atm 55: 0.07409993973519 -0.17661779100457 0.04593941854364 QMMM: Atm 56: -0.06073499209448 0.14764152941369 0.05264030981306 QMMM: Atm 57: 0.06563771187923 -0.06461471738161 0.06176098871453 QMMM: Atm 58: -0.11706482304629 0.01948035913264 0.00103221624341 QMMM: Atm 59: 0.08121740974640 -0.08024186580189 0.21172687523669 QMMM: Atm 60: -0.09306119252031 0.01968198564980 -0.24264046817322 QMMM: Atm 61: -0.12916965906841 0.28097621843448 -1.06557440605271 QMMM: Atm 62: 0.25084292890766 -0.32839022590693 1.76353992445933 QMMM: Atm 63: 0.21441652434741 -0.63129441992310 1.98590188664158 QMMM: Atm 64: 0.00011929032460 -0.00049966413503 0.00215940270919 QMMM: Atm 65: 0.01264531206424 0.25072423068794 -0.14708092457858 QMMM: Atm 66: -0.00515469451787 -0.13275282223479 0.10508321230937 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 441.86 PRESS = 0.0 Etot = -85676.7344 EKtot = 37439.0113 EPtot = -123115.7458 BOND = 108.4231 ANGLE = 494.6954 DIHED = 1781.5727 1-4 NB = 662.0624 1-4 EEL = 7261.2905 VDWAALS = 5881.9859 EELEC = -139115.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -190.6711 Ewald error estimate: 0.4855E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 621 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.111 2.087 -2.877 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.461 3.808 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.878 -1.357 3.594 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1342216.1412275 -1342216.1412275 0.0000000000000 QMMM: 2 -1342216.1412275 0.69849193096161E-09 0.48414605657854E-11 QMMM: 3 -1342216.1412275 0.23283064365387E-09 0.29614088958851E-11 QMMM: SCF Converged to 0.1000E-07 in: 3 Cycles QMMM: QMMM: SCF Energy =-546600.65896747738589 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122745 KCal/mol) QMMM: QM core - QM core energy = 28429.89575905 eV ( 655621.82609944 KCal/mol) QMMM: QM core - MM atom energy = -285.63286927 eV ( -6586.97959817 KCal/mol) QMMM: Total core - core energy = 28144.26288978 eV ( 649034.84650127 KCal/mol) QMMM: Total energy = -30058.59653641 eV ( -693181.29472618 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.09302427708669 25.81351017558568 -39.44724872997900 QMMM: Atm 2: 15.93860584374263 -17.82517543094574 5.81980443753876 QMMM: Atm 3: -7.89760031508161 -19.78514366020210 -0.81026903638557 QMMM: Atm 4: -28.40545095105075 9.69632919979302 1.76683720869811 QMMM: Atm 5: 16.95853247788453 17.01208817880646 -23.81283539440790 QMMM: Atm 6: 0.43924179670585 0.97021949627923 -5.29863789333249 QMMM: Atm 7: 25.71416744078430 -8.23258188476909 -5.72284323560410 QMMM: Atm 8: -13.07440536555401 -19.47865543740814 18.42559003819361 QMMM: Atm 9: 8.03798041564305 2.70239933980001 -5.02116468671410 QMMM: Atm 10: 15.84860269114454 -2.69840488356186 27.72035849654901 QMMM: Atm 11: -37.10562360997587 8.52675795503908 1.70378863363403 QMMM: Atm 12: -8.29914499913064 -1.63596264187876 -11.07679826202577 QMMM: Atm 13: 3.70438757970139 3.30058861159784 -3.28061973471775 QMMM: Atm 14: 18.85720685295767 7.34349573119162 9.05233625272652 QMMM: Atm 15: -0.61963941515375 1.63305704087631 0.11348235460134 QMMM: Atm 16: 6.25193611608616 13.44714662672354 -11.07200009807930 QMMM: Atm 17: -11.13799627587260 -11.88902032241514 -0.55294109864417 QMMM: Atm 18: -1.45987413322642 3.56137702759820 -1.14162625024623 QMMM: Atm 19: 10.73156055547303 3.61805128152418 3.83766110882931 QMMM: Atm 20: -12.79207143104057 -12.09342418215529 -2.88636495107867 QMMM: Atm 21: -6.44951847410182 -6.68068290822752 12.59512622230862 QMMM: Atm 22: -5.25660977882702 -10.51728851638444 16.66018225508735 QMMM: Atm 23: 1.26989744679051 5.82753380295653 20.50381140104719 QMMM: Atm 24: 0.20800646133372 0.53496686256525 -7.26120986587577 QMMM: Atm 25: 1.02942390410363 -8.77219598364811 -7.13784389906054 QMMM: Atm 26: 18.50802435857592 29.69603435622866 -18.67826735218847 QMMM: Atm 27: 6.55431768308680 9.58187777870869 -6.71576406648572 QMMM: Atm 28: -24.70804771081563 -16.70066955644474 27.08654242327606 QMMM: Atm 29: -1.37322131313312 -6.22262210273998 -29.14928615268523 QMMM: Atm 30: 1.49854228869798 2.46766751149174 -4.35929449755021 QMMM: Atm 31: 8.60698502010158 -30.29099945523129 -16.73020021169820 QMMM: Atm 32: -11.50380879365192 32.58522383699820 -17.15713145382125 QMMM: Atm 33: -25.77631630645975 54.23417380958749 50.01661881646363 QMMM: Atm 34: 15.46638520791476 -41.31648992064252 -1.14991960047874 QMMM: Atm 35: -16.72592434852306 12.68406447520755 43.67086921459592 QMMM: Atm 36: 14.77018002096196 -28.85456911697190 -10.14460137147974 QMMM: Atm 37: 14.92979072675851 -16.36676258891045 -10.09534848550888 QMMM: Atm 38: -21.97376920500841 7.78035944793138 -22.43977625381347 QMMM: Atm 39: 6.14916113991793 10.47874336154873 31.92527717387904 QMMM: Atm 40: 13.94871733931399 -12.70496949384224 0.86361027647590 QMMM: Atm 41: 9.24732218833110 -8.84952790390022 -7.76003031767442 QMMM: Atm 42: -1.54995833883075 -3.49548151085958 3.87727135233918 QMMM: Atm 43: 51.69777065449915 19.70266031704422 22.61913951401755 QMMM: Atm 44: -4.48845322912493 4.22713137187469 -11.15522531658179 QMMM: Atm 45: -57.30279142758253 -18.03974441017307 -20.30075425605901 QMMM: Atm 46: 8.74829324595915 8.51553693643085 -2.80270669250260 QMMM: Atm 47: 0.47061661594715 0.57551804630768 0.50192760586789 QMMM: Atm 48: -0.04658036840750 0.15086650088972 -0.37518802467088 QMMM: Atm 49: -0.06956133599002 0.10487856254467 -0.39144252362904 QMMM: Atm 50: 0.04403458468378 -0.10105891307225 0.20337247156548 QMMM: Atm 51: 0.05972262522966 -0.25149628098825 0.31258201895602 QMMM: Atm 52: -0.04143720005547 0.26037418606347 -0.34952221111933 QMMM: Atm 53: 0.05913878496909 -0.25840966563284 0.15960923005697 QMMM: Atm 54: -0.03223540873032 0.22267053193315 -0.09134768460907 QMMM: Atm 55: 0.07409993973495 -0.17661779100135 0.04593941854319 QMMM: Atm 56: -0.06073499209484 0.14764152941248 0.05264030981331 QMMM: Atm 57: 0.06563771187967 -0.06461471738049 0.06176098871485 QMMM: Atm 58: -0.11706482304651 0.01948035913067 0.00103221624320 QMMM: Atm 59: 0.08121740974629 -0.08024186579980 0.21172687523603 QMMM: Atm 60: -0.09306119252050 0.01968198564816 -0.24264046817362 QMMM: Atm 61: -0.12916965906858 0.28097621843011 -1.06557440605085 QMMM: Atm 62: 0.25084292890824 -0.32839022590195 1.76353992446060 QMMM: Atm 63: 0.21441652434859 -0.63129441991681 1.98590188664488 QMMM: Atm 64: 0.00011929032454 -0.00049966413479 0.00215940270818 QMMM: Atm 65: 0.01264531206404 0.25072423068847 -0.14708092457819 QMMM: Atm 66: -0.00515469451773 -0.13275282223445 0.10508321230995 NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 342.45 PRESS = 0.0 Etot = -94099.6168 EKtot = 29016.1290 EPtot = -123115.7458 BOND = 108.4231 ANGLE = 494.6954 DIHED = 1781.5727 1-4 NB = 662.0624 1-4 EEL = 7261.2905 VDWAALS = 5881.9859 EELEC = -139115.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -190.6711 Ewald error estimate: 0.4855E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 625 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.105 2.111 -2.902 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.523 4.478 3.802 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.865 -1.341 3.577 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: Allocating qmmmrijdata array as 11 x 20625 QMMM: to hold min npairs of 625 and nquant per thread of 32 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1342858.5715601 -1342858.5715601 0.0000000000000 QMMM: 2 -1342869.4454462 -10.873886060668 0.75695202815389E-02 QMMM: 3 -1342870.1525483 -0.70710206846707 0.30721393819697E-02 QMMM: 4* -1342869.9897640 0.16278429934755 0.14952744961148E-02 QMMM: 5* -1342869.5210500 0.46871391427703 0.38689822358617E-03 QMMM: 6* -1342869.4020890 0.11896107415669 0.27137723211346E-03 QMMM: 7* -1342869.2386021 0.16348685603589 0.18964800735488E-03 QMMM: 8* -1342869.2314823 0.71197932120413E-02 0.71693316449073E-04 QMMM: 9* -1342869.2250511 0.64312273170799E-02 0.51160284944007E-04 QMMM: 10* -1342869.2076992 0.17351901158690E-01 0.36862148440342E-04 QMMM: 11* -1342869.2060761 0.16231262125075E-02 0.34024927499932E-05 QMMM: 12* -1342869.2056084 0.46769902110100E-03 0.23859583269115E-05 QMMM: 13* -1342869.2051284 0.47991541214287E-03 0.21744504021814E-05 QMMM: 14* -1342869.2050555 0.72909984737635E-04 0.50972897835955E-06 QMMM: 15* -1342869.2050472 0.83062332123518E-05 0.34358544231949E-06 QMMM: 16* -1342869.2049473 0.99941156804562E-04 0.22373683172816E-06 QMMM: 17* -1342869.2049800 -0.32671028748155E-04 0.19267826845137E-06 QMMM: 18* -1342869.2049840 -0.40202867239714E-05 0.15602868774778E-07 QMMM: 19* -1342869.2049840 0.0000000000000 0.0000000000000 QMMM: 20 -1342869.2039089 0.10751197114587E-02 0.91945660063431E-06 QMMM: 21 -1342869.2033497 0.55913743562996E-03 0.48827847565214E-06 QMMM: 22 -1342869.2027108 0.63894386403263E-03 0.27448112516204E-06 QMMM: 23 -1342869.2026890 0.21743820980191E-04 0.82872646745002E-07 QMMM: 24 -1342869.2026704 0.18621794879436E-04 0.55674550969442E-07 QMMM: 25 -1342869.2026299 0.40523242205381E-04 0.38488223719213E-07 QMMM: 26 -1342869.2026285 0.14265533536673E-05 0.64083032214057E-08 QMMM: 27 -1342869.2026279 0.53970143198967E-06 0.42335590588749E-08 QMMM: 28 -1342869.2026272 0.69197267293930E-06 0.28675639640596E-08 QMMM: 29 -1342869.2026273 -0.31664967536926E-07 0.84417384194069E-09 QMMM: 30 -1342869.2026272 0.39115548133850E-07 0.57530602504130E-09 QMMM: 31 -1342869.2026271 0.14901161193848E-06 0.40172842830088E-09 QMMM: 32 -1342869.2026270 0.32829120755196E-07 0.63553606821642E-10 QMMM: 33 -1342869.2026270 0.15832483768463E-07 0.46327386371559E-10 QMMM: 34 -1342869.2026270 0.24447217583656E-07 0.35164759992767E-10 QMMM: 35 -1342869.2026270 -0.69849193096161E-09 0.10120126958668E-10 QMMM: SCF Converged to 0.1000E-07 in: 35 Cycles QMMM: QMMM: SCF Energy =-546868.14280293427873 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58231.17829353 eV ( -1342869.20262700 KCal/mol) QMMM: QM core - QM core energy = 28445.16835865 eV ( 655974.02751887 KCal/mol) QMMM: QM core - MM atom energy = -284.18557103 eV ( -6553.60345351 KCal/mol) QMMM: Total core - core energy = 28160.98278762 eV ( 649420.42406537 KCal/mol) QMMM: Total energy = -30070.19550590 eV ( -693448.77856164 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 12.59369370837823 58.24344880961692 -37.63677328273741 QMMM: Atm 2: 15.26140528680947 -17.86881654498200 10.43692710094190 QMMM: Atm 3: -12.32924361969854 -47.25902582681811 -18.32041199930311 QMMM: Atm 4: -27.59557084147407 8.13869896677942 -0.58358655363797 QMMM: Atm 5: 14.36794923980186 13.38962553361295 -25.11403173158346 QMMM: Atm 6: 0.19676133931667 -13.63292507906697 6.93233140011228 QMMM: Atm 7: 27.60019979508343 -5.73920672909216 -9.48714252630022 QMMM: Atm 8: -17.07041384879327 -22.94733703947953 19.11907685661625 QMMM: Atm 9: 14.66322769867312 40.21165450343778 -6.50384605653164 QMMM: Atm 10: 17.26502962074968 -8.34031221212901 27.93287939109029 QMMM: Atm 11: -40.37631613980657 0.86854814655591 -0.27438352103058 QMMM: Atm 12: -15.53970858537780 -15.50086705431665 -5.13699952845655 QMMM: Atm 13: 5.40945079114133 3.76680670216347 -3.91497145026427 QMMM: Atm 14: 1.82906488190953 29.38076107710847 -29.97591147321885 QMMM: Atm 15: 11.34137098525867 -6.30126285303683 19.28515887039503 QMMM: Atm 16: 11.78171443512820 13.44024570173875 -5.08120380244700 QMMM: Atm 17: -10.49806377875266 -12.54581814943008 -0.05180105706694 QMMM: Atm 18: 6.86628077051577 5.94988811253308 5.00594081978784 QMMM: Atm 19: 5.11675358172650 -4.95809507400557 7.53325363507259 QMMM: Atm 20: -11.11259534732906 -13.98914158154782 0.02906103183660 QMMM: Atm 21: -4.56496175603889 11.34015113276573 17.03822680050938 QMMM: Atm 22: -5.34230995058956 -18.07418717125756 22.18823914932691 QMMM: Atm 23: 4.19034266393585 0.25034166201718 17.83340428120170 QMMM: Atm 24: -6.08523334334602 -1.22628697992149 -13.77028918700843 QMMM: Atm 25: -4.97731428996902 -9.49932764976046 -1.26186521686724 QMMM: Atm 26: 16.88157559136867 30.15184098489605 -18.04263770243618 QMMM: Atm 27: 11.70323795942558 13.90386712801801 -9.67425579718319 QMMM: Atm 28: -25.40513628627279 -15.25246022951469 24.26867321157700 QMMM: Atm 29: -5.60328073039732 -6.37182664231265 -27.89929942974419 QMMM: Atm 30: 2.62494542490639 -2.08699194784745 -3.62746867122040 QMMM: Atm 31: 0.17865577702041 -2.83382046790902 -27.38891142891947 QMMM: Atm 32: 0.96713727922662 -4.78817379042184 2.83063464745709 QMMM: Atm 33: -25.37919664440850 60.74409179005513 44.79078928609263 QMMM: Atm 34: 14.03995259157846 -42.11966844600207 -4.47953901397952 QMMM: Atm 35: -26.76243082286273 24.78606257284714 50.68811644001773 QMMM: Atm 36: 13.28246903578269 -27.09171249915379 -10.05838816379578 QMMM: Atm 37: 22.80259764866970 -17.40410293500619 -11.97026455350968 QMMM: Atm 38: -15.21496292402601 7.91373580867799 -26.07068306260000 QMMM: Atm 39: 9.58728890698934 8.43003257115963 32.78528071349830 QMMM: Atm 40: 12.88555812818502 -17.01961266044921 1.28191208692926 QMMM: Atm 41: 0.21749057676354 -12.22841832461809 -20.06802126914092 QMMM: Atm 42: -2.73134110852876 -5.30087067588644 4.99037501465953 QMMM: Atm 43: 48.27563530574127 3.64621807683961 33.60549398889388 QMMM: Atm 44: -9.38284394485887 0.84096762001649 -13.74951198323427 QMMM: Atm 45: -51.53537761817628 -6.66623688943760 -24.34397039343726 QMMM: Atm 46: 16.08402926507076 15.51506629326410 0.36668836195510 QMMM: Atm 47: 0.45959102887769 0.57451470606256 0.44501324839450 QMMM: Atm 48: -0.04893356827837 0.15845463000708 -0.37576241651807 QMMM: Atm 49: -0.07082219994613 0.10428443728970 -0.38145776531508 QMMM: Atm 50: 0.04825731437983 -0.11259221040895 0.21142919203234 QMMM: Atm 51: 0.06152778011074 -0.25965884473705 0.30048455136693 QMMM: Atm 52: -0.04211751229145 0.26163978800577 -0.33002469970132 QMMM: Atm 53: 0.05887988915488 -0.25900601708753 0.14611419731709 QMMM: Atm 54: -0.03316252113302 0.23031002464623 -0.08991881380344 QMMM: Atm 55: 0.07194259767038 -0.17544542768703 0.03436228306373 QMMM: Atm 56: -0.06307015009861 0.15595173942082 0.05996281065359 QMMM: Atm 57: 0.06452449900757 -0.06679100083169 0.05290457510979 QMMM: Atm 58: -0.11747854296138 0.02275625517712 0.00736811599366 QMMM: Atm 59: 0.08411162267843 -0.08649845589637 0.20701960421924 QMMM: Atm 60: -0.09265124804946 0.02195672032266 -0.23039126839615 QMMM: Atm 61: -0.13084946092003 0.28128875264383 -1.05207061431289 QMMM: Atm 62: 0.24774148826777 -0.31651284236665 1.70764876917976 QMMM: Atm 63: 0.22153752126366 -0.64843282484095 2.00865448142161 QMMM: Atm 64: -0.00006762295606 0.00028724507766 -0.00112032457174 QMMM: Atm 65: 0.01090545592284 0.25986416871907 -0.14342843697413 QMMM: Atm 66: -0.00442155803999 -0.13282180073277 0.09705046074893 NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 295.16 PRESS = 0.0 Etot = -97503.2728 EKtot = 25009.5582 EPtot = -122512.8310 BOND = 221.4170 ANGLE = 729.0955 DIHED = 1805.1456 1-4 NB = 669.5439 1-4 EEL = 7263.2126 VDWAALS = 5919.8756 EELEC = -138936.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -184.3895 Ewald error estimate: 0.4873E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 626 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.097 2.130 -2.920 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.526 4.489 3.797 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.855 -1.329 3.565 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: Allocating qmmmrijdata array as 11 x 20658 QMMM: to hold min npairs of 626 and nquant per thread of 32 QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1343223.1830048 -1343223.1830048 0.0000000000000 QMMM: 2 -1343229.9121380 -6.7291332285386 0.57790807625941E-02 QMMM: 3 -1343230.2361947 -0.32405675156042 0.26342895848512E-02 QMMM: 4* -1343229.7656068 0.47058794158511 0.13321584853757E-02 QMMM: 5* -1343229.3981148 0.36749195563607 0.52530080569713E-03 QMMM: 6* -1343229.3181567 0.79958186252043E-01 0.35580637867216E-03 QMMM: 7* -1343229.2054861 0.11267053545453 0.24280322405867E-03 QMMM: 8* -1343229.2034603 0.20258093718439E-02 0.68961326898265E-04 QMMM: 9* -1343229.1997861 0.36741679068655E-02 0.48982282081056E-04 QMMM: 10* -1343229.1876650 0.12121162842959E-01 0.34963755075390E-04 QMMM: 11* -1343229.1854581 0.22069064434618E-02 0.37285050984437E-05 QMMM: 12* -1343229.1847114 0.74663781560957E-03 0.27024713156187E-05 QMMM: 13* -1343229.1841495 0.56192162446678E-03 0.20767979997949E-05 QMMM: 14* -1343229.1842416 -0.92079630121589E-04 0.53522374043879E-06 QMMM: 15* -1343229.1842427 -0.10638032108545E-05 0.29141531387999E-06 QMMM: 16* -1343229.1842766 -0.33979071304202E-04 0.25181911600392E-06 QMMM: 17* -1343229.1842670 0.96063595265150E-05 0.17708619282075E-06 QMMM: 18* -1343229.1842670 0.0000000000000 0.0000000000000 QMMM: 19 -1343229.1823533 0.19137624185532E-02 0.86109255681421E-06 QMMM: 20 -1343229.1823910 -0.37681311368942E-04 0.20744038309317E-06 QMMM: 21 -1343229.1823617 0.29225135222077E-04 0.93090398056717E-07 QMMM: 22 -1343229.1823050 0.56714517995715E-04 0.59984292866133E-07 QMMM: 23 -1343229.1822928 0.12181699275970E-04 0.21780927728088E-07 QMMM: 24 -1343229.1822859 0.69469679147005E-05 0.16791927404114E-07 QMMM: 25 -1343229.1822717 0.14221528545022E-04 0.12533746707177E-07 QMMM: 26 -1343229.1822723 -0.65681524574757E-06 0.16257382107199E-08 QMMM: 27 -1343229.1822726 -0.29546208679676E-06 0.10272713790727E-08 QMMM: 28 -1343229.1822730 -0.36112032830715E-06 0.69000027913546E-09 QMMM: 29 -1343229.1822729 0.65658241510391E-07 0.13066836501707E-09 QMMM: 30 -1343229.1822729 0.35855919122696E-07 0.10565992525358E-09 QMMM: 31 -1343229.1822728 0.68452209234238E-07 0.80604856123045E-10 QMMM: 32 -1343229.1822728 -0.93132257461548E-09 0.16673995517635E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy =-546909.74422843160573 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58246.78818233 eV ( -1343229.18227281 KCal/mol) QMMM: QM core - QM core energy = 28457.76989706 eV ( 656264.63159621 KCal/mol) QMMM: QM core - MM atom energy = -282.98119381 eV ( -6525.82931053 KCal/mol) QMMM: Total core - core energy = 28174.78870325 eV ( 649738.80228568 KCal/mol) QMMM: Total energy = -30071.99947908 eV ( -693490.37998713 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 17.64440679388680 80.44092114241084 -36.97796934762849 QMMM: Atm 2: 14.56009071966834 -17.27304811424223 13.55671093511550 QMMM: Atm 3: -12.61000408380900 -66.50834761220386 -24.99157545441850 QMMM: Atm 4: -26.76989672121703 6.65712319241574 -2.51388787411348 QMMM: Atm 5: 12.44917002026094 10.53648471374669 -24.96600926909582 QMMM: Atm 6: -3.70129379446960 -20.22401618650530 12.08040164677264 QMMM: Atm 7: 28.28442952306826 -3.57200424619947 -11.62910953684896 QMMM: Atm 8: -19.49223158627391 -25.91981684131963 18.86502235748671 QMMM: Atm 9: 22.05306507650987 62.71297967196946 -10.97631759072101 QMMM: Atm 10: 17.46266336081126 -11.61643974941761 28.19380098203771 QMMM: Atm 11: -43.10461575398852 -4.89871245951108 -0.97031298873239 QMMM: Atm 12: -19.02178701070798 -21.07001397528642 -0.86919019525711 QMMM: Atm 13: 5.76725661430202 2.01103610913279 -3.84552079285058 QMMM: Atm 14: -16.01679343280899 39.91833593587308 -59.75723076606676 QMMM: Atm 15: 24.47511727039020 -12.31482256708789 39.80631077662512 QMMM: Atm 16: 13.98214423545291 12.14474830324203 -1.68581861775814 QMMM: Atm 17: -10.19553082520283 -11.81466275187983 -1.99019555474481 QMMM: Atm 18: 16.00923258218736 12.07750533003107 9.51824203566371 QMMM: Atm 19: 0.00779390431757 -11.75688986198417 9.39027613171470 QMMM: Atm 20: -9.32549600090674 -14.73457227209743 1.48656818827668 QMMM: Atm 21: -1.71330530506614 24.36975688399779 24.90283366829096 QMMM: Atm 22: -4.39140175616641 -20.94463480753133 23.47803265694450 QMMM: Atm 23: 2.75549030466032 -7.19266287137967 11.26075826229027 QMMM: Atm 24: -10.20535785193398 -2.27202782499802 -17.15133504463306 QMMM: Atm 25: -11.89709809203903 -11.30619916655324 6.94705253920085 QMMM: Atm 26: 14.13790944206413 30.10906692056572 -18.23648706719050 QMMM: Atm 27: 17.26231453017063 21.17307228841009 -10.61865345397565 QMMM: Atm 28: -23.02971948095746 -14.59047071326487 20.12235419816366 QMMM: Atm 29: -10.42686115811236 -7.14097519821414 -26.29196297232459 QMMM: Atm 30: 3.94268784039973 -5.93816062495314 -4.79521307405622 QMMM: Atm 31: -8.02384257732475 26.98766953030102 -35.52584391952666 QMMM: Atm 32: 13.30737968995052 -43.33537738475317 23.57696459002977 QMMM: Atm 33: -24.14819704541937 65.26017910462417 32.59719150841587 QMMM: Atm 34: 12.27372120762427 -42.02251064053584 -4.94077326626720 QMMM: Atm 35: -35.03851079479945 38.22317689189207 54.91942240587281 QMMM: Atm 36: 10.50745014349999 -24.20629345047253 -9.30206504075102 QMMM: Atm 37: 31.16024599481289 -22.15801345755085 -14.15241416087117 QMMM: Atm 38: -7.62660443399554 9.58110579089452 -27.69684880233450 QMMM: Atm 39: 11.27218539616109 7.72313227570940 31.93818958184183 QMMM: Atm 40: 11.94811116606525 -21.43452957255159 3.70069932230175 QMMM: Atm 41: -10.10184695182723 -17.38301667608285 -33.12251933507022 QMMM: Atm 42: -3.92216816149794 -6.30689470909032 5.22299257417499 QMMM: Atm 43: 45.62067558091122 -8.80643611196048 44.60574974660888 QMMM: Atm 44: -11.50817520654280 -1.41560347496172 -15.05299273052624 QMMM: Atm 45: -47.27025670770809 0.15462777269366 -26.85255885859142 QMMM: Atm 46: 22.58930996730847 22.21166013109977 2.86246181187186 QMMM: Atm 47: 0.45692628690040 0.57818983886517 0.41790344304314 QMMM: Atm 48: -0.05011498969223 0.16149671055680 -0.38285377910779 QMMM: Atm 49: -0.07069413481689 0.10054667466778 -0.37955393604828 QMMM: Atm 50: 0.05107903215789 -0.11967118797802 0.22232085545034 QMMM: Atm 51: 0.06220127579760 -0.26353697345095 0.29865208278769 QMMM: Atm 52: -0.04173912644998 0.25948003376528 -0.32159349975588 QMMM: Atm 53: 0.05827242789918 -0.25813859346644 0.14041865646921 QMMM: Atm 54: -0.03328771793754 0.23378427846280 -0.09080755065377 QMMM: Atm 55: 0.06990573696154 -0.17210503930682 0.02832351615596 QMMM: Atm 56: -0.06413345411909 0.15918910844523 0.06450277812148 QMMM: Atm 57: 0.06296808837303 -0.06549643659958 0.04856733291566 QMMM: Atm 58: -0.11676035787427 0.02071315915697 0.00896995264121 QMMM: Atm 59: 0.08558417318880 -0.08790557750550 0.20867104536273 QMMM: Atm 60: -0.09159947413932 0.02029365749440 -0.22732815181265 QMMM: Atm 61: -0.13168146502026 0.28007729101585 -1.07196300119857 QMMM: Atm 62: 0.24459516000957 -0.30588008635515 1.70992440962326 QMMM: Atm 63: 0.21901123415698 -0.63615721655696 2.01139309842302 QMMM: Atm 64: -0.00039412980053 0.00165845629779 -0.00637070199859 QMMM: Atm 65: 0.00998103273078 0.26330021618173 -0.13906106890989 QMMM: Atm 66: -0.00481639095942 -0.13520127691946 0.09658504238561 NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 279.88 PRESS = 0.0 Etot = -97441.8231 EKtot = 23714.4307 EPtot = -121156.2538 BOND = 437.3567 ANGLE = 1176.8419 DIHED = 1861.5465 1-4 NB = 685.5540 1-4 EEL = 7262.0360 VDWAALS = 6046.9938 EELEC = -138451.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -174.7100 Ewald error estimate: 0.4942E-01 ------------------------------------------------------------------------------ QMMM: No. QMMM Pairs per QM atom: 626 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 3 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1583 N 1585 CT 0.086 2.139 -2.927 -0.348 -0.264 QMMM: 1619 CT 1617 N 0.532 4.493 3.795 -0.060 -0.416 QMMM: 3346 N 3348 CT 1.850 -1.324 3.557 -0.416 0.043 QMMM: ------------------------------------------------------------------------ QMMM: QMMM: SCF Convergence Information QMMM: (*) = Pseudo Diagonalisation QMMM: Cycle Energy dE dP QMMM: 1 -1343251.3254251 -1343251.3254251 0.0000000000000 QMMM: 2 -1343252.5438341 -1.2184090956580 0.65210299280669E-02 QMMM: 3 -1343252.2983255 0.24550868337974 0.21300202977266E-02 QMMM: 4* -1343251.3559233 0.94240219052881 0.15457263311942E-02 QMMM: 5* -1343251.0875060 0.26841722452082 0.63745272576554E-03 QMMM: 6* -1343251.0511581 0.36347916349769E-01 0.41629564490298E-03 QMMM: 7* -1343250.9995795 0.51578599726781E-01 0.27858388758739E-03 QMMM: 8* -1343250.9979362 0.16433291602880E-02 0.54026443355726E-04 QMMM: 9* -1343250.9945817 0.33545447513461E-02 0.37766053664567E-04 QMMM: 10* -1343250.9846436 0.99380963947624E-02 0.26808660510191E-04 QMMM: 11* -1343250.9831188 0.15247142873704E-02 0.46383389109561E-05 QMMM: 12* -1343250.9825658 0.55301422253251E-03 0.29329013229162E-05 QMMM: 13* -1343250.9822698 0.29600178822875E-03 0.24098962299046E-05 QMMM: 14* -1343250.9822467 0.23163622245193E-04 0.68681820009076E-06 QMMM: 15* -1343250.9822615 -0.14817109331489E-04 0.39168220777874E-06 QMMM: 16* -1343250.9822461 0.15426892787218E-04 0.31635115682604E-06 QMMM: 17* -1343250.9822304 0.15616882592440E-04 0.34725041730965E-07 QMMM: 18* -1343250.9822304 0.0000000000000 0.0000000000000 QMMM: 19 -1343250.9806531 0.15773314516991E-02 0.78164195294050E-06 QMMM: 20 -1343250.9807849 -0.13174000196159E-03 0.19705985132568E-06 QMMM: 21 -1343250.9807267 0.58114295825362E-04 0.58790089907390E-07 QMMM: 22 -1343250.9806615 0.65285712480545E-04 0.39156636155724E-07 QMMM: 23 -1343250.9806480 0.13457611203194E-04 0.18261899992211E-07 QMMM: 24 -1343250.9806397 0.82638580352068E-05 0.13470394799597E-07 QMMM: 25 -1343250.9806231 0.16597565263510E-04 0.98677286342053E-08 QMMM: 26 -1343250.9806238 -0.67544169723988E-06 0.14056016350850E-08 QMMM: 27 -1343250.9806242 -0.37159770727158E-06 0.96741525901223E-09 QMMM: 28 -1343250.9806248 -0.58370642364025E-06 0.67566041650480E-09 QMMM: 29 -1343250.9806247 0.74040144681931E-07 0.97356567252405E-10 QMMM: 30 -1343250.9806246 0.46100467443466E-07 0.74526163018618E-10 QMMM: 31 -1343250.9806246 0.88242813944817E-07 0.55842663826411E-10 QMMM: 32 -1343250.9806246 -0.25611370801926E-08 0.12742473742833E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy =-546716.13544167065993 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58247.73342980 eV ( -1343250.98062456 KCal/mol) QMMM: QM core - QM core energy = 28465.70804256 eV ( 656447.69316946 KCal/mol) QMMM: QM core - MM atom energy = -281.57858485 eV ( -6493.48374528 KCal/mol) QMMM: Total core - core energy = 28184.12945771 eV ( 649954.20942418 KCal/mol) QMMM: Total energy = -30063.60397209 eV ( -693296.77120037 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 18.70594934828530 90.72353502357959 -35.64812058319835 QMMM: Atm 2: 13.82807100381064 -15.49496694564933 14.30147748900194 QMMM: Atm 3: -8.74550301881149 -77.65698931215320 -20.59581328727535 QMMM: Atm 4: -25.77477323212857 5.50063715880205 -3.50459007426576 QMMM: Atm 5: 11.61867416084025 8.99240730422725 -23.08944324560973 QMMM: Atm 6: -11.22335083415635 -15.89752865882890 8.74781907260137 QMMM: Atm 7: 27.05056008366184 -1.87049001207265 -11.56292101032614 QMMM: Atm 8: -19.44715094412665 -27.26196887958252 17.87341679134293 QMMM: Atm 9: 28.24360881223629 62.24636819994367 -18.52403418910452 QMMM: Atm 10: 15.86017744173715 -11.11608902848787 27.66624851401274 QMMM: Atm 11: -42.98383023480000 -7.47445676336994 -0.14352878072189 QMMM: Atm 12: -19.55119991691745 -18.09023125231403 -0.19449159143337 QMMM: Atm 13: 3.84070519724324 -1.85284303476964 -3.22718621169443 QMMM: Atm 14: -24.73017848302393 35.01393780454359 -63.41309237152500 QMMM: Atm 15: 31.78340375376305 -14.61292577299524 50.07501842539002 QMMM: Atm 16: 12.23183235873872 11.01345192294516 -2.10947276460143 QMMM: Atm 17: -10.55254061747666 -9.59475103765511 -5.77836249436070 QMMM: Atm 18: 23.90946521429976 20.16318099306619 10.18594687990199 QMMM: Atm 19: -2.63489685299881 -14.45508197767230 9.42931808803915 QMMM: Atm 20: -8.16308608065280 -13.71309509507864 0.59865837808335 QMMM: Atm 21: 0.03375791493700 28.67009312227022 35.26430824861463 QMMM: Atm 22: -2.28911134678786 -18.01819393287814 19.73197998132899 QMMM: Atm 23: -0.62488774353496 -15.15859816202658 2.78852632920211 QMMM: Atm 24: -11.36882268338873 -1.19938491221244 -16.76115601897024 QMMM: Atm 25: -19.08119225895910 -12.85908808457023 15.01312666569525 QMMM: Atm 26: 10.87753945326725 30.05680606081459 -19.13590117213997 QMMM: Atm 27: 21.75839531107412 29.59910031680017 -10.00652560643087 QMMM: Atm 28: -18.23744475930712 -15.08698847459651 15.85456700094664 QMMM: Atm 29: -14.91950518308086 -8.02102768803155 -24.82855119653715 QMMM: Atm 30: 5.03115569856743 -8.22793131430733 -6.63483972029369 QMMM: Atm 31: -9.19136359463450 37.51120022083402 -32.90865968920981 QMMM: Atm 32: 18.80643035523358 -62.04392605852359 34.37378836883236 QMMM: Atm 33: -22.29693087963447 68.31607556462815 16.70821273260419 QMMM: Atm 34: 10.15202051928129 -41.30287303167128 -3.21605221198798 QMMM: Atm 35: -39.95189957002439 49.58313888948685 54.69115554129056 QMMM: Atm 36: 6.99147068103608 -21.08114980751780 -7.75715891978385 QMMM: Atm 37: 38.83518720818294 -29.32712279374380 -15.81230889229226 QMMM: Atm 38: -0.75867152628189 13.14079836331189 -26.58329046279632 QMMM: Atm 39: 10.09621299816449 8.56342563653182 28.92735537148184 QMMM: Atm 40: 11.58890144365690 -25.57575257248607 7.40110339545552 QMMM: Atm 41: -18.46509910963937 -22.54402707571742 -41.42963146949219 QMMM: Atm 42: -4.64652496049050 -6.25716448289788 4.29002716962640 QMMM: Atm 43: 43.88988660503533 -14.49717827230403 50.49271705714695 QMMM: Atm 44: -10.23210837857508 -1.47658270195940 -14.85363769833354 QMMM: Atm 45: -45.30324492138762 1.40392773180352 -26.97580358885092 QMMM: Atm 46: 25.63887692584543 25.46122713476624 4.41401869740258 QMMM: Atm 47: 0.45300593949372 0.58244382962825 0.40225086676253 QMMM: Atm 48: -0.05190689304799 0.16326333591048 -0.38999248063619 QMMM: Atm 49: -0.07109819203067 0.09746271403091 -0.37898844643789 QMMM: Atm 50: 0.05298116879515 -0.12308990331508 0.22803763532118 QMMM: Atm 51: 0.06387174280788 -0.26812022319912 0.29983250894737 QMMM: Atm 52: -0.04221945603236 0.25807757114375 -0.31636431427624 QMMM: Atm 53: 0.05888753547889 -0.25953039506020 0.13654125253956 QMMM: Atm 54: -0.03402196782159 0.23695709417483 -0.09066717810172 QMMM: Atm 55: 0.06919043979958 -0.17075043450767 0.02389052336803 QMMM: Atm 56: -0.06543767321707 0.16237352167280 0.06815825042980 QMMM: Atm 57: 0.06193980841336 -0.06437008472688 0.04526007532475 QMMM: Atm 58: -0.11698424789117 0.02003550219245 0.01080975698309 QMMM: Atm 59: 0.08738462827892 -0.08901619255398 0.21070512854087 QMMM: Atm 60: -0.09120226909515 0.01906838912516 -0.22557546859442 QMMM: Atm 61: -0.13443839741516 0.27945252983333 -1.09603480949263 QMMM: Atm 62: 0.24908481085978 -0.30214242821377 1.74970504337289 QMMM: Atm 63: 0.21550516940658 -0.60948232945307 1.97638386703559 QMMM: Atm 64: -0.00056130662680 0.00226303275734 -0.00871104529401 QMMM: Atm 65: 0.00884889416734 0.26503780258017 -0.13413683939081 QMMM: Atm 66: -0.00478534762390 -0.13929341115889 0.09783928396560 NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 265.88 PRESS = 0.0 Etot = -97410.0144 EKtot = 22527.9504 EPtot = -119937.9647 BOND = 532.6668 ANGLE = 1391.6249 DIHED = 1927.2786 1-4 NB = 699.3330 1-4 EEL = 7259.0202 VDWAALS = 6252.4179 EELEC = -137830.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -169.7162 Ewald error estimate: 0.5034E-01 ------------------------------------------------------------------------------ A V E R A G E S O V E R 4 S T E P S NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 295.84 PRESS = 0.0 Etot = -96613.6818 EKtot = 25067.0171 EPtot = -121680.6988 BOND = 324.9659 ANGLE = 948.0644 DIHED = 1843.8858 1-4 NB = 679.1233 1-4 EEL = 7261.3898 VDWAALS = 6025.3183 EELEC = -138583.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= -179.8717 Ewald error estimate: 0.4926E-01 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 28.83 PRESS = 0.0 Etot = 1451.8832 EKtot = 2443.1095 EPtot = 1231.2563 BOND = 168.3631 ANGLE = 354.4629 DIHED = 56.2361 1-4 NB = 14.4276 1-4 EEL = 1.5301 VDWAALS = 144.6603 EELEC = 497.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 AM1ESCF= 8.1672 Ewald error estimate: 0.7023E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.03 ( 0.41% of Total) | Fast Water setup 0.00 ( 0.02% of Total) | Build the list 0.29 (88.23% of List ) | Other 0.04 (11.77% of List ) | List time 0.33 (11.37% of Nonbo) | Short_ene time 0.90 (96.92% of Direc) | Other 0.03 ( 3.08% of Direc) | Direct Ewald time 0.93 (36.48% of Ewald) | Adjust Ewald time 0.01 ( 0.53% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) | Fill Bspline coeffs 0.08 ( 5.29% of Recip) | Fill charge grid 0.21 (13.34% of Recip) | Scalar sum 0.22 (14.22% of Recip) | Grad sum 0.20 (12.61% of Recip) | FFT back comm time 0.17 (19.69% of FFT t) | Other 0.67 (80.31% of FFT t) | FFT time 0.84 (53.31% of Recip) | Other 0.02 ( 1.23% of Recip) | Recip Ewald time 1.57 (62.06% of Ewald) | Force Adjust 0.02 ( 0.60% of Ewald) | Virial junk 0.01 ( 0.20% of Ewald) | Other 0.00 ( 0.11% of Ewald) | Ewald time 2.54 (88.63% of Nonbo) | Nonbond force 2.86 (38.16% of Force) | QMMM ewald setup 0.00 ( 9.25% of QMMM ) | Other 0.00 (90.75% of QMMM ) | QMMM setup 0.00 ( 0.03% of QMMM ) | QMMM Ewald KTable 0.01 ( 0.17% of QMMM ) | QMMM list build 0.00 ( 0.06% of QMMM ) | QMMM prep coords 0.01 ( 0.29% of QMMM ) | QMMM RIJ Eqns Calc 0.02 ( 0.39% of QMMM ) | QMMM hcore QM-QM 0.03 (74.40% of QMMM ) | QMMM hcore QM-MM 0.01 (25.60% of QMMM ) | QMMM hcore calc 0.04 ( 0.85% of QMMM ) | QMMM Ewald Contrib 0.11 (55.68% of QMMM ) | Other 0.09 (44.32% of QMMM ) | QMMM fock build 0.21 ( 4.74% of QMMM ) | QMMM fock dist 0.05 ( 1.14% of QMMM ) | QMMM elec-energy cal 0.05 ( 1.26% of QMMM ) | QMMM full matrix dia 1.52 (35.13% of QMMM ) | QMMM pseudo matrix d 0.24 ( 5.46% of QMMM ) | QMMM density build 0.22 ( 5.08% of QMMM ) | QMMM density dist 2.04 (47.12% of QMMM ) | Other 0.00 ( 0.07% of QMMM ) | QMMM scf 4.33 (98.87% of QMMM ) | QMMM ewald energy 0.01 ( 0.27% of QMMM ) | Other 0.00 ( 0.01% of QMMM ) | QMMM energy 4.38 (94.91% of QMMM ) | QMMM QM-QM force 0.05 ( 0.99% of QMMM ) | QMMM QM-MM force 0.04 ( 0.77% of QMMM ) | QMMM Ewald force 0.11 ( 2.35% of QMMM ) | Other 0.00 ( 0.04% of QMMM ) | QMMM 4.61 (61.49% of Force) | Bond/Angle/Dihedral 0.01 ( 0.15% of Force) | FRC Collect time 0.01 ( 0.15% of Force) | Other 0.00 ( 0.04% of Force) | Force time 7.50 (97.80% of Runmd) | Shake time 0.01 ( 0.17% of Runmd) | Verlet update time 0.15 ( 1.89% of Runmd) | CRD distribute time 0.01 ( 0.07% of Runmd) | Other 0.01 ( 0.07% of Runmd) | Runmd Time 7.67 (92.73% of Total) | Other 0.57 ( 6.85% of Total) | Total time 8.27 (100.0% of ALL ) | Number of list builds : 1 | Highest rstack allocated: 1721074 | Highest istack allocated: 29708 | Job began at 11:03:54.072 on 05/20/2008 | Setup done at 11:03:54.674 on 05/20/2008 | Run done at 11:04:02.479 on 05/20/2008 | wallclock() was called 3283 times