------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 05/21/2008 at 14:57:04 [-O]verwriting output File Assignments: | MDIN: /home_palamut2/software/application/amber10/test/qmmm2/1NLN_test_diago | MDOUT: /home_palamut2/software/application/amber10/test/qmmm2/1NLN_test_diago |INPCRD: 1NLN_15A_solv_min.rst | PARM: /home_palamut2/software/application/amber10/test/qmmm2/1NLN_test_diago |RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: MD of 1NLN const volume - QM atoms + 3 link atoms periodic &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=4, qmshake=1, qmcut=8.0, qm_ewald=1, qm_pme=1, writepdb=0,adjust_q=2, diag_routine=0, / -------------------------------------------------------------------------------- 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 3481500 | nblistReal 501336 | nblist Int 1871590 | Total 47705 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 = 0 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 10446 20889 31332 41778 |QMMM: Running QMMM calculation in parallel mode on 4 threads. |QMMM: All atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 10445 ( 10445) |QMMM: Thread( 1): 10446-> 20890 ( 10445) |QMMM: Thread( 2): 20891-> 31335 ( 10445) |QMMM: Thread( 3): 31336-> 41778 ( 10443) |QMMM: Quantum atom + link atom division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 16 ( 16) |QMMM: Thread( 1): 17-> 32 ( 16) |QMMM: Thread( 2): 33-> 48 ( 16) |QMMM: Thread( 3): 49-> 66 ( 18) Sum of charges from parm topology file = -0.00000011 Forcing neutrality... | Running AMBER/MPI version on 4 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 = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 1932382 | TOTAL SIZE OF NONBOND LIST = 7346286 |QMMM: KVector division among threads: |QMMM: Start End Count |QMMM: Thread( 0): 1-> 78 ( 78) |QMMM: Thread( 1): 79-> 156 ( 78) |QMMM: Thread( 2): 157-> 234 ( 78) |QMMM: Thread( 3): 235-> 309 ( 75) 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 in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 168 | QMMM: diag iterations used for timing = 50 | QMMM: | QMMM: Internal diag routine = 1.27 seconds | QMMM: Dspev diag routine = 1.69 seconds QMMM: Calling dspevd to query required scratch array sizes. QMMM: dspevd required REAL scratch = 29233 REALS. QMMM: dspevd required INTEGER scratch = 843 INTEGERS. | QMMM: Dspevd diag routine = 1.61 seconds | QMMM: Dspevx diag routine = 3.06 seconds QMMM: Calling dsyev to query required scratch array sizes. QMMM: dsyev required REAL scratch = 3024 REALS. | QMMM: Dsyev diag routine = 1.95 seconds QMMM: Calling dsyevd to query required scratch array sizes. QMMM: dsyevd required REAL scratch = 57457 REALS. QMMM: dsyevd required INTEGER scratch = 843 INTEGERS. | QMMM: Dsyevd diag routine = 1.44 seconds QMMM: dsyevr required REAL scratch = 5040 REALS. QMMM: dsyevr required INTEGER scratch = 2016 INTEGERS. | QMMM: Dsyevr diag routine = 1.03 seconds | QMMM: | QMMM: Pseudo diag routine = 0.81 seconds | QMMM: | QMMM: Using dsyevr routine (diag_routine=7). QMMM: dsyevr required REAL scratch = 5040 REALS. QMMM: dsyevr required INTEGER scratch = 2016 INTEGERS. | 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 : 252528 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 : 94512 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 : 30072 bytes | QMMM: QM-MM RIJ Eqns storage : 929016 bytes | QMMM: _REAL_ Scratch arrays : 2011200 bytes | QMMM: Integer Scratch arrays : 565576 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 7.776 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 10557 QMMM: to hold min npairs of 621 and nquant per thread of 16 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 -32640.273794645 0.60299277770889 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 -12275.045207045 1.9501721680447 QMMM: 7 -1250494.9773493 -11049.312789602 1.9003930873030 QMMM: 8 -1259574.4475174 -9079.4701680862 1.8504050099637 QMMM: 9 -1269115.2250637 -9540.7775462866 1.8009429985594 QMMM: 10 -1277911.5241812 -8796.2991175079 1.7512782764124 QMMM: 11 -1285246.1965404 -7334.6723592393 1.7016136357299 QMMM: 12 -1291965.0757094 -6718.8791689838 1.6515919725972 QMMM: 13 -1298356.8863567 -6391.8106473214 1.6011053148637 QMMM: 14 -1304601.6348532 -6244.7484965287 1.5507268922839 QMMM: 15 -1310279.7741656 -5678.1393123325 1.4985879868518 QMMM: 16 -1316369.5238473 -6089.7496817047 1.4464793322828 QMMM: 17 -1318225.9674910 -1856.4436437192 1.4077210700855 QMMM: 18 -1321816.2024920 -3590.2350010436 1.3660467803403 QMMM: 19 -1327122.7346238 -5306.5321317515 1.3265985932091 QMMM: 20 -1327473.2346113 -350.49998747208 1.2816908406803 QMMM: 21 -1329805.2936777 -2332.0590664330 1.2315781187604 QMMM: 22 -1334957.4942290 -5152.2005512831 1.1532245801574 QMMM: 23 -1335342.9378387 -385.44360970892 1.0387356710344 QMMM: 24 -1337984.0747264 -2641.1368877441 0.97881979711945 QMMM: 25 -1346325.0904769 -8341.0157504519 0.76035296653665 QMMM: 26 -1340802.3510549 5522.7394219739 0.65530056116971 QMMM: 27 -1341593.4439112 -791.09285632987 0.62808022008210 QMMM: 28 -1341920.2602007 -326.81628945912 0.57643862211205 QMMM: 29 -1342011.9190248 -91.658824113663 0.51840793888792 QMMM: 30 -1342135.1839857 -123.26496094116 0.46170937298453 QMMM: 31 -1342256.1538839 -120.96989815985 0.40817752493099 QMMM: 32 -1342223.5977853 32.556098656962 0.35682155636903 QMMM: 33 -1342217.1310519 6.4667333865073 0.30236004067582 QMMM: 34 -1342251.8304571 -34.699405266205 0.24800447440675 QMMM: 35 -1342206.1114910 45.718966114102 0.19206388506553 QMMM: 36 -1342201.2083537 4.9031373092439 0.14483974884242 QMMM: 37 -1342218.7044799 -17.496126191225 0.99140997659865E-01 QMMM: 38 -1342212.4167795 6.2877003815956 0.58672621137964E-01 QMMM: 39 -1342215.5534182 -3.1366386406589 0.10485682058997E-01 QMMM: 40* -1342216.5144900 -0.96107184700668 0.41041434025257E-02 QMMM: 41* -1342216.1743775 0.34011247591116 0.13153342124390E-02 QMMM: 42* -1342216.1709265 0.34510495606810E-02 0.62289071755162E-03 QMMM: 43* -1342216.1453172 0.25609320728108E-01 0.36094839968515E-03 QMMM: 44* -1342216.1437156 0.16015272121876E-02 0.11971257809495E-04 QMMM: 45* -1342216.1436776 0.38045691326261E-04 0.75839432731595E-05 QMMM: 46* -1342216.1433565 0.32112980261445E-03 0.54710494732380E-05 QMMM: 47* -1342216.1431162 0.24026283062994E-03 0.13031826242571E-05 QMMM: 48* -1342216.1431310 -0.14819437637925E-04 0.47542058445593E-06 QMMM: 49* -1342216.1431400 -0.90275425463915E-05 0.31009828549422E-06 QMMM: 50* -1342216.1431112 0.28819078579545E-04 0.11050168802207E-06 QMMM: 51* -1342216.1431132 -0.19855797290802E-05 0.22104195362971E-07 QMMM: 52* -1342216.1431132 0.0000000000000 0.0000000000000 QMMM: 53 -1342216.1422764 0.83676003850996E-03 0.10874340543587E-05 QMMM: 54 -1342216.1418568 0.41962834075093E-03 0.56555224869914E-06 QMMM: 55 -1342216.1413447 0.51214452832937E-03 0.28787745032233E-06 QMMM: 56 -1342216.1413037 0.40966086089611E-04 0.99849397638963E-07 QMMM: 57 -1342216.1412765 0.27186702936888E-04 0.60550071401266E-07 QMMM: 58 -1342216.1412301 0.46458095312119E-04 0.38833323223741E-07 QMMM: 59 -1342216.1412292 0.83260238170624E-06 0.38268741509029E-08 QMMM: 60 -1342216.1412287 0.53807161748409E-06 0.32699898344646E-08 QMMM: 61 -1342216.1412277 0.98906457424164E-06 0.25049340379724E-08 QMMM: 62 -1342216.1412276 0.65192580223083E-07 0.70678440877714E-09 QMMM: 63 -1342216.1412276 0.49592927098274E-07 0.44949999278288E-09 QMMM: 64 -1342216.1412275 0.99418684840202E-07 0.30040370191387E-09 QMMM: 65 -1342216.1412275 0.10943040251732E-07 0.51921356103435E-10 QMMM: 66 -1342216.1412275 0.74505805969238E-08 0.41906034198291E-10 QMMM: SCF Converged to 0.1000E-07 in: 66 Cycles QMMM: QMMM: SCF Energy =-849863.00025877333246 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122747 KCal/mol) QMMM: QM core - QM core energy = 15144.82975207 eV ( 349254.91891259 KCal/mol) QMMM: QM core - MM atom energy = -151.00878984 eV ( -3482.41370259 KCal/mol) QMMM: Total core - core energy = 14993.82096223 eV ( 345772.50520999 KCal/mol) QMMM: Total energy = -43209.03846396 eV ( -996443.63601748 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.10399135669103 25.83314950474881 -39.52339477354463 QMMM: Atm 2: 15.89284066543215 -17.81199888732617 5.92653052106217 QMMM: Atm 3: -7.77776285516960 -19.67871534218105 -0.86983276684827 QMMM: Atm 4: -28.44690913936382 9.67361488345260 1.64889956529098 QMMM: Atm 5: 16.83681232630258 16.97330455430403 -23.82614618281831 QMMM: Atm 6: 0.42474762663953 1.01923798483057 -5.46438196044883 QMMM: Atm 7: 25.70935182988425 -8.26155099464022 -5.61621956164477 QMMM: Atm 8: -13.06668470932914 -19.49755214355678 18.51570116846641 QMMM: Atm 9: 8.02905955060033 2.68520373899738 -4.96473225545882 QMMM: Atm 10: 15.86565017130195 -2.73865855261326 27.82239476916666 QMMM: Atm 11: -37.08733234061424 8.46883149017078 1.80953342178738 QMMM: Atm 12: -8.29362835731101 -1.35084630886933 -11.68096651426856 QMMM: Atm 13: 3.62589475799020 2.96595617550727 -2.63875858714336 QMMM: Atm 14: 18.95362195713642 7.13259801061972 9.70514627640562 QMMM: Atm 15: -0.68793363894827 1.78136022839990 -0.27820532410919 QMMM: Atm 16: 6.28778348999733 13.34632597883863 -10.80234439535968 QMMM: Atm 17: -11.85257121547736 -11.59222487285649 -0.53666636577899 QMMM: Atm 18: -1.23360754479303 3.07395331555566 -2.62247375163714 QMMM: Atm 19: 10.67911161300976 3.86078327673653 4.84703524940328 QMMM: Atm 20: -13.50089644210881 -11.77513727324821 -1.56827850828221 QMMM: Atm 21: -5.72823020074027 -5.83433680238588 12.47432426387860 QMMM: Atm 22: -2.77293842025697 -12.56694501256825 17.56926711637941 QMMM: Atm 23: -1.43268340783738 3.58998174123806 20.89554961959885 QMMM: Atm 24: 5.50329088959868 7.17283772982612 -7.07193622109362 QMMM: Atm 25: 1.27474655333638 -8.27387666825208 -7.67892375276151 QMMM: Atm 26: 19.09045952921597 29.52576322540049 -18.13567754605414 QMMM: Atm 27: 5.44470577221775 11.51343565303472 -8.02150617970460 QMMM: Atm 28: -24.60235869802111 -15.30073905862558 25.09826928374564 QMMM: Atm 29: -2.78952320263575 -4.72416823768886 -28.69815030605556 QMMM: Atm 30: 17.94313562185268 -24.26484708996639 15.34028171773909 QMMM: Atm 31: 5.65693113116139 -16.52705944187480 -41.56118667677350 QMMM: Atm 32: -13.24345061251925 32.34187647791038 -13.84035957971261 QMMM: Atm 33: -7.00289188167386 -1.19788976586780 72.24042035998804 QMMM: Atm 34: -0.00541104840758 0.27139722387692 -0.21625072469147 QMMM: Atm 35: 0.00069522982815 -0.12933141222822 0.16265794154837 QMMM: Atm 36: -0.00146948416267 0.15373891302268 -0.19332142100892 QMMM: Atm 37: -0.00405002503741 -0.22600176579811 0.32692392662331 QMMM: Atm 38: 0.00363427763348 0.08077248339027 -0.13397249529650 QMMM: Atm 39: -0.00046656504356 0.13721903275566 -0.25539549771197 QMMM: Atm 40: -0.00404141349309 -0.13247480209759 0.14724213886208 QMMM: Atm 41: -0.00832242881338 0.15522288933116 -0.29152261100440 QMMM: Atm 42: 0.01608603480480 -0.14017851273058 0.38458297225866 QMMM: Atm 43: 0.01605557797555 -0.20824897708106 0.44764093719173 QMMM: Atm 44: -0.01425701195418 0.23966175737252 -0.47460147748292 QMMM: Atm 45: 0.00783393215005 -0.05272463910552 0.15180276123430 QMMM: Atm 46: -0.01033888934985 0.03630464867234 -0.16736817125975 QMMM: Atm 47: 0.01412348307005 -0.09641641072371 0.23051737726068 QMMM: Atm 48: -0.00937332166570 0.09160614516794 -0.19564093129175 QMMM: Atm 49: -0.01452821942426 0.06662499141263 -0.20425456181869 QMMM: Atm 50: 0.00902486362065 -0.06218925999460 0.10864452269753 QMMM: Atm 51: 0.01177804933785 -0.15084081740133 0.16982048703345 QMMM: Atm 52: -0.00787230920605 0.15346412396535 -0.18673246949119 QMMM: Atm 53: 0.01152375568430 -0.15538016663030 0.09379622527496 QMMM: Atm 54: -0.00592386061007 0.13191010405783 -0.05674307122160 QMMM: Atm 55: 0.01495677559071 -0.10935171910196 0.03425279307533 QMMM: Atm 56: -0.01222278498873 0.09153978627849 0.01776720136296 QMMM: Atm 57: 0.01357159320307 -0.04254264939254 0.03766282696301 QMMM: Atm 58: -0.02439849745439 0.01864885148559 -0.00730107665320 QMMM: Atm 59: 0.01688168794036 -0.05251558251474 0.11488887044321 QMMM: Atm 60: -0.01952910392890 0.01687016479114 -0.12907464423958 QMMM: Atm 61: -0.02753680056870 0.16758376562179 -0.55129257137868 QMMM: Atm 62: 0.05345161970610 -0.20248945009275 0.90612278247312 QMMM: Atm 63: 0.04565422496921 -0.36739604510692 1.02932383076606 QMMM: Atm 64: 0.00001871431399 -0.00025366459057 0.00107714975731 QMMM: Atm 65: 0.00281906128314 0.13758142743166 -0.08324076601782 QMMM: Atm 66: -0.00040595891506 -0.07454286405788 0.06203971142469 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 0.51222741603851E-08 0.31754154861119E-10 QMMM: 3 -1342216.1412275 0.39581209421158E-08 0.23404167492913E-10 QMMM: SCF Converged to 0.1000E-07 in: 3 Cycles QMMM: QMMM: SCF Energy =-849863.00025875156280 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58202.85942619 eV ( -1342216.14122746 KCal/mol) QMMM: QM core - QM core energy = 15144.82975207 eV ( 349254.91891259 KCal/mol) QMMM: QM core - MM atom energy = -151.00878984 eV ( -3482.41370258 KCal/mol) QMMM: Total core - core energy = 14993.82096223 eV ( 345772.50521001 KCal/mol) QMMM: Total energy = -43209.03846396 eV ( -996443.63601745 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 4.10399135623729 25.83314950489672 -39.52339477399860 QMMM: Atm 2: 15.89284066541174 -17.81199888739770 5.92653052098739 QMMM: Atm 3: -7.77776285481548 -19.67871534245771 -0.86983276680412 QMMM: Atm 4: -28.44690913927755 9.67361488361022 1.64889956531759 QMMM: Atm 5: 16.83681232637184 16.97330455444988 -23.82614618274344 QMMM: Atm 6: 0.42474762649288 1.01923798429554 -5.46438196076930 QMMM: Atm 7: 25.70935182999055 -8.26155099453239 -5.61621956145508 QMMM: Atm 8: -13.06668470931900 -19.49755214344812 18.51570116861409 QMMM: Atm 9: 8.02905955010187 2.68520373871626 -4.96473225525528 QMMM: Atm 10: 15.86565017141852 -2.73865855251685 27.82239476915318 QMMM: Atm 11: -37.08733234061310 8.46883149049217 1.80953342169320 QMMM: Atm 12: -8.29362835711529 -1.35084630877518 -11.68096651414385 QMMM: Atm 13: 3.62589475805714 2.96595617549255 -2.63875858730935 QMMM: Atm 14: 18.95362195726394 7.13259801055749 9.70514627649077 QMMM: Atm 15: -0.68793363928856 1.78136022845484 -0.27820532415514 QMMM: Atm 16: 6.28778348978529 13.34632597861286 -10.80234439539201 QMMM: Atm 17: -11.85257121528866 -11.59222487272036 -0.53666636591676 QMMM: Atm 18: -1.23360754438399 3.07395331557010 -2.62247375133416 QMMM: Atm 19: 10.67911161290653 3.86078327676297 4.84703524935727 QMMM: Atm 20: -13.50089644212693 -11.77513727321803 -1.56827850836824 QMMM: Atm 21: -5.72823020010408 -5.83433680160531 12.47432426401559 QMMM: Atm 22: -2.77293842048554 -12.56694501325418 17.56926711635247 QMMM: Atm 23: -1.43268340797267 3.58998174118519 20.89554961956266 QMMM: Atm 24: 5.50329088962113 7.17283772991883 -7.07193622130953 QMMM: Atm 25: 1.27474655399976 -8.27387666680025 -7.67892375214860 QMMM: Atm 26: 19.09045952917838 29.52576322577511 -18.13567754605348 QMMM: Atm 27: 5.44470576898295 11.51343565046137 -8.02150617852510 QMMM: Atm 28: -24.60235869737672 -15.30073905918369 25.09826928290686 QMMM: Atm 29: -2.78952320271171 -4.72416823755923 -28.69815030634225 QMMM: Atm 30: 17.94313562474415 -24.26484708843479 15.34028171765152 QMMM: Atm 31: 5.65693113037430 -16.52705944211252 -41.56118667648856 QMMM: Atm 32: -13.24345061245433 32.34187647793961 -13.84035957959981 QMMM: Atm 33: -7.00289188200487 -1.19788976606842 72.24042035938245 QMMM: Atm 34: -0.00541104840798 0.27139722387152 -0.21625072468931 QMMM: Atm 35: 0.00069522982844 -0.12933141222692 0.16265794155020 QMMM: Atm 36: -0.00146948416303 0.15373891302378 -0.19332142101427 QMMM: Atm 37: -0.00405002503658 -0.22600176577883 0.32692392660230 QMMM: Atm 38: 0.00363427763324 0.08077248338852 -0.13397249529672 QMMM: Atm 39: -0.00046656504391 0.13721903275416 -0.25539549771409 QMMM: Atm 40: -0.00404141349343 -0.13247480211643 0.14724213888610 QMMM: Atm 41: -0.00832242881385 0.15522288933130 -0.29152261101062 QMMM: Atm 42: 0.01608603480507 -0.14017851272683 0.38458297225845 QMMM: Atm 43: 0.01605557797577 -0.20824897707597 0.44764093718862 QMMM: Atm 44: -0.01425701195455 0.23966175736704 -0.47460147748070 QMMM: Atm 45: 0.00783393215024 -0.05272463910570 0.15180276123695 QMMM: Atm 46: -0.01033888934978 0.03630464867157 -0.16736817125836 QMMM: Atm 47: 0.01412348307014 -0.09641641072235 0.23051737726113 QMMM: Atm 48: -0.00937332166582 0.09160614516643 -0.19564093129189 QMMM: Atm 49: -0.01452821942429 0.06662499141195 -0.20425456181917 QMMM: Atm 50: 0.00902486362055 -0.06218925999247 0.10864452269594 QMMM: Atm 51: 0.01177804933813 -0.15084081739939 0.16982048703481 QMMM: Atm 52: -0.00787230920639 0.15346412396396 -0.18673246949328 QMMM: Atm 53: 0.01152375568452 -0.15538016662750 0.09379622527555 QMMM: Atm 54: -0.00592386061032 0.13191010405621 -0.05674307122224 QMMM: Atm 55: 0.01495677559072 -0.10935171909918 0.03425279307591 QMMM: Atm 56: -0.01222278498881 0.09153978627667 0.01776720136221 QMMM: Atm 57: 0.01357159320327 -0.04254264939223 0.03766282696418 QMMM: Atm 58: -0.02439849745417 0.01864885148455 -0.00730107665429 QMMM: Atm 59: 0.01688168794021 -0.05251558251326 0.11488887044275 QMMM: Atm 60: -0.01952910392861 0.01687016479055 -0.12907464423863 QMMM: Atm 61: -0.02753680056887 0.16758376562059 -0.55129257137905 QMMM: Atm 62: 0.05345161970615 -0.20248945009328 0.90612278247407 QMMM: Atm 63: 0.04565422496963 -0.36739604510262 1.02932383076386 QMMM: Atm 64: 0.00001871431405 -0.00025366459143 0.00107714976103 QMMM: Atm 65: 0.00281906128277 0.13758142742882 -0.08324076601708 QMMM: Atm 66: -0.00040595891491 -0.07454286405710 0.06203971142552 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 10625 QMMM: to hold min npairs of 625 and nquant per thread of 16 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 -10.873886059504 0.75695202813946E-02 QMMM: 3 -1342870.1525483 -0.70710206683725 0.30721393820534E-02 QMMM: 4* -1342869.9897640 0.16278426302597 0.14952744985857E-02 QMMM: 5* -1342869.5210501 0.46871391939931 0.38689819536475E-03 QMMM: 6* -1342869.4020890 0.11896109650843 0.27137721030401E-03 QMMM: 7* -1342869.2386019 0.16348703973927 0.18964800302368E-03 QMMM: 8* -1342869.2314821 0.71198579389602E-02 0.71693370876869E-04 QMMM: 9* -1342869.2250507 0.64314207993448E-02 0.51160366349778E-04 QMMM: 10* -1342869.2077021 0.17348515801132E-01 0.36862265617943E-04 QMMM: 11* -1342869.2060788 0.16233311034739E-02 0.34019265331420E-05 QMMM: 12* -1342869.2056112 0.46762824058533E-03 0.23858788515962E-05 QMMM: 13* -1342869.2051311 0.48008817248046E-03 0.21744079932162E-05 QMMM: 14* -1342869.2050471 0.83953607827425E-04 0.50023813247257E-06 QMMM: 15* -1342869.2050389 0.82114711403847E-05 0.34356751199560E-06 QMMM: 16* -1342869.2049341 0.10487553663552E-03 0.22373667407649E-06 QMMM: 17* -1342869.2049842 -0.50159636884928E-04 0.19443247412099E-06 QMMM: 18* -1342869.2049722 0.12042466551065E-04 0.41500351155577E-07 QMMM: 19* -1342869.2049722 0.0000000000000 0.0000000000000 QMMM: 20 -1342869.2039033 0.10689008049667E-02 0.92366239479169E-06 QMMM: 21 -1342869.2033458 0.55747712031007E-03 0.48709768241118E-06 QMMM: 22 -1342869.2027102 0.63559971749783E-03 0.27280758985171E-06 QMMM: 23 -1342869.2026887 0.21497253328562E-04 0.82299437931255E-07 QMMM: 24 -1342869.2026702 0.18504681065679E-04 0.55295918510723E-07 QMMM: 25 -1342869.2026299 0.40296465158463E-04 0.38234493349165E-07 QMMM: 26 -1342869.2026285 0.14321412891150E-05 0.63852352294447E-08 QMMM: 27 -1342869.2026279 0.53993426263332E-06 0.42196162119978E-08 QMMM: 28 -1342869.2026272 0.69336965680122E-06 0.28587896494514E-08 QMMM: 29 -1342869.2026273 -0.31199306249619E-07 0.83765372416167E-09 QMMM: 30 -1342869.2026272 0.39348378777504E-07 0.57099924788417E-09 QMMM: 31 -1342869.2026271 0.14761462807655E-06 0.39874681334595E-09 QMMM: 32 -1342869.2026270 0.33061951398849E-07 0.63445249054439E-10 QMMM: 33 -1342869.2026270 0.16298145055771E-07 0.46345594029162E-10 QMMM: 34 -1342869.2026270 0.24680048227310E-07 0.35118796759548E-10 QMMM: 35 -1342869.2026270 -0.93132257461548E-09 0.10062395361388E-10 QMMM: SCF Converged to 0.1000E-07 in: 35 Cycles QMMM: QMMM: SCF Energy =-850328.51740376953967 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58231.17829353 eV ( -1342869.20262700 KCal/mol) QMMM: QM core - QM core energy = 15154.47482910 eV ( 349477.34403396 KCal/mol) QMMM: QM core - MM atom energy = -152.52133773 eV ( -3517.29456943 KCal/mol) QMMM: Total core - core energy = 15001.95349137 eV ( 345960.04946453 KCal/mol) QMMM: Total energy = -43229.22480215 eV ( -996909.15316247 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 12.61257975407299 58.25637340386506 -37.71244020072272 QMMM: Atm 2: 15.21173600430340 -17.85639992397313 10.54222991602881 QMMM: Atm 3: -12.19924855168654 -47.15901038839367 -18.36161750956725 QMMM: Atm 4: -27.63663800386531 8.12255221614887 -0.70754871358301 QMMM: Atm 5: 14.23355015005222 13.34852987682253 -25.12703304701424 QMMM: Atm 6: 0.18918227446337 -13.58067789805695 6.77266388411653 QMMM: Atm 7: 27.59397809934853 -5.76983602442544 -9.37598325452640 QMMM: Atm 8: -17.06394566944774 -22.96621746856982 19.20324794756066 QMMM: Atm 9: 14.65482832936391 40.19579528406321 -6.44761376582247 QMMM: Atm 10: 17.28057225963544 -8.37893259622435 28.02866898264869 QMMM: Atm 11: -40.35988361945780 0.81203748208236 -0.17427321966694 QMMM: Atm 12: -15.51818286750042 -15.20310668342827 -5.74976151731099 QMMM: Atm 13: 5.31248094230242 3.43097745964982 -3.29569100583378 QMMM: Atm 14: 1.91636287858362 29.17045682224164 -29.32431993677796 QMMM: Atm 15: 11.27586631090855 -6.15921209970919 18.90468245765567 QMMM: Atm 16: 11.81621289949085 13.33993807437637 -4.81017671767098 QMMM: Atm 17: -11.16860905729921 -12.17770937691425 -0.03049416448907 QMMM: Atm 18: 7.06748528899857 5.51056380493491 3.46728954640226 QMMM: Atm 19: 5.06403793974992 -4.74230717252172 8.55279979909880 QMMM: Atm 20: -11.74815452769495 -13.64496775719669 1.37005965838811 QMMM: Atm 21: -3.80170706410235 12.10068739998699 17.00660152610910 QMMM: Atm 22: -2.89377594146987 -20.25811300986608 23.07239923784934 QMMM: Atm 23: 1.43663868577520 -1.93415798645848 18.06890139674272 QMMM: Atm 24: -0.48565736676672 4.87658257234802 -12.90214005698535 QMMM: Atm 25: -4.68831861588107 -9.00748750950607 -1.88225639536092 QMMM: Atm 26: 17.47217424883997 29.94384414040590 -17.55629123075822 QMMM: Atm 27: 10.61169869643582 15.77062055320233 -10.95570062233044 QMMM: Atm 28: -25.28084079451634 -13.79136788400551 22.17595652320568 QMMM: Atm 29: -6.97949876570706 -4.91681364156476 -27.31974632470739 QMMM: Atm 30: 19.35441351498216 -28.24945918540944 15.31894857198344 QMMM: Atm 31: -2.31481616095972 11.59987154007515 -52.75169749609184 QMMM: Atm 32: -0.75974035030362 -5.17475106945267 6.17002190957271 QMMM: Atm 33: -8.50461161570426 3.96435905759778 64.29588331054315 QMMM: Atm 34: -0.00302631520704 0.27823348846237 -0.20152382729729 QMMM: Atm 35: 0.00081850536932 -0.12703908481623 0.15052692602096 QMMM: Atm 36: -0.00170984440956 0.15794830357086 -0.18773205551427 QMMM: Atm 37: -0.00407632079858 -0.23596411006962 0.32401602479797 QMMM: Atm 38: 0.00393956459136 0.08541375608938 -0.13351822653165 QMMM: Atm 39: -0.00036496235572 0.13843896678388 -0.24806968336914 QMMM: Atm 40: -0.00381954412563 -0.13259363501930 0.13959626405246 QMMM: Atm 41: -0.00865548695103 0.16092926493403 -0.28753288042494 QMMM: Atm 42: 0.01632977431377 -0.14458845042950 0.36993556612660 QMMM: Atm 43: 0.01627201467257 -0.21058126525194 0.43528965541402 QMMM: Atm 44: -0.01470575957678 0.24212515572596 -0.46339416629664 QMMM: Atm 45: 0.00834138705712 -0.05643508221387 0.15668872103718 QMMM: Atm 46: -0.00994370186086 0.03618963459888 -0.15739083608961 QMMM: Atm 47: 0.01365740264989 -0.09338977935676 0.21443610353432 QMMM: Atm 48: -0.00984644102418 0.09589962245777 -0.19592375929023 QMMM: Atm 49: -0.01478675683906 0.06582729048947 -0.19897944796688 QMMM: Atm 50: 0.00988774117146 -0.06892711800710 0.11299781368103 QMMM: Atm 51: 0.01215540960444 -0.15530387321375 0.16340936327516 QMMM: Atm 52: -0.00803820852053 0.15392411121729 -0.17640696874441 QMMM: Atm 53: 0.01149952750380 -0.15531693223334 0.08621892678150 QMMM: Atm 54: -0.00612033762749 0.13614079064289 -0.05576217380642 QMMM: Atm 55: 0.01453693931918 -0.10809841838354 0.02750911627080 QMMM: Atm 56: -0.01270676082118 0.09634318475085 0.02173794181149 QMMM: Atm 57: 0.01334154237860 -0.04343459514885 0.03273455878510 QMMM: Atm 58: -0.02448543809861 0.02012272581382 -0.00351472565293 QMMM: Atm 59: 0.01747143212465 -0.05596587223283 0.11240191531716 QMMM: Atm 60: -0.01942017375346 0.01778691799348 -0.12257495298772 QMMM: Atm 61: -0.02780647021452 0.16747166014315 -0.54443622441302 QMMM: Atm 62: 0.05261633001313 -0.19469782738687 0.87770437990323 QMMM: Atm 63: 0.04703018270242 -0.37708583904240 1.04135602463432 QMMM: Atm 64: -0.00001087036900 0.00014744103734 -0.00055837216203 QMMM: Atm 65: 0.00244902449200 0.14268945761731 -0.08167335600065 QMMM: Atm 66: -0.00028532172077 -0.07468920561751 0.05762724337691 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 10642 QMMM: to hold min npairs of 626 and nquant per thread of 16 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 -6.7291332290042 0.57790807625746E-02 QMMM: 3 -1343230.2361947 -0.32405675156042 0.26342895848575E-02 QMMM: 4* -1343229.7656068 0.47058793529868 0.13321584802722E-02 QMMM: 5* -1343229.3981148 0.36749196960591 0.52530081033431E-03 QMMM: 6* -1343229.3181567 0.79958117101341E-01 0.35580638793276E-03 QMMM: 7* -1343229.2054863 0.11267039761879 0.24280323488446E-03 QMMM: 8* -1343229.2034605 0.20257986616343E-02 0.68961298262948E-04 QMMM: 9* -1343229.1997864 0.36741513758898E-02 0.48981981566998E-04 QMMM: 10* -1343229.1876655 0.12120866915211E-01 0.34963743053229E-04 QMMM: 11* -1343229.1854504 0.22150906734169E-02 0.37314443250835E-05 QMMM: 12* -1343229.1847113 0.73915882967412E-03 0.27024278186349E-05 QMMM: 13* -1343229.1841615 0.54981070570648E-03 0.20786989554100E-05 QMMM: 14* -1343229.1842462 -0.84772473201156E-04 0.54724244580306E-06 QMMM: 15* -1343229.1842469 -0.63865445554256E-06 0.30076597701267E-06 QMMM: 16* -1343229.1842775 -0.30654016882181E-04 0.29278980573366E-06 QMMM: 17* -1343229.1842561 0.21458603441715E-04 0.20207237638736E-06 QMMM: 18* -1343229.1842671 -0.11075055226684E-04 0.33638923646606E-07 QMMM: 19* -1343229.1842632 0.38845464587212E-05 0.35368114437162E-07 QMMM: 20* -1343229.1842649 -0.16095582395792E-05 0.25021052341145E-07 QMMM: 21* -1343229.1842649 0.0000000000000 0.0000000000000 QMMM: 22 -1343229.1823502 0.19146315753460E-02 0.87131466885992E-06 QMMM: 23 -1343229.1823872 -0.37001213058829E-04 0.20800094602258E-06 QMMM: 24 -1343229.1823587 0.28540380299091E-04 0.83928455962834E-07 QMMM: 25 -1343229.1823047 0.53944298997521E-04 0.53128308419303E-07 QMMM: 26 -1343229.1822926 0.12148404493928E-04 0.19668738193701E-07 QMMM: 27 -1343229.1822856 0.69541856646538E-05 0.15171012668347E-07 QMMM: 28 -1343229.1822716 0.14015939086676E-04 0.11316671599815E-07 QMMM: 29 -1343229.1822723 -0.66147185862064E-06 0.15722729784784E-08 QMMM: 30 -1343229.1822726 -0.30593946576118E-06 0.10090095425852E-08 QMMM: 31 -1343229.1822730 -0.40140002965927E-06 0.68395400454335E-09 QMMM: 32 -1343229.1822729 0.69849193096161E-07 0.11614265105209E-09 QMMM: 33 -1343229.1822729 0.39814040064812E-07 0.93798746547691E-10 QMMM: 34 -1343229.1822728 0.74272975325584E-07 0.71837424897581E-10 QMMM: 35 -1343229.1822728 -0.27939677238464E-08 0.16235457422908E-10 QMMM: SCF Converged to 0.1000E-07 in: 35 Cycles QMMM: QMMM: SCF Energy =-850515.44504735746887 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58246.78818233 eV ( -1343229.18227281 KCal/mol) QMMM: QM core - QM core energy = 15162.91844740 eV ( 349672.06231539 KCal/mol) QMMM: QM core - MM atom energy = -153.46085810 eV ( -3538.96084864 KCal/mol) QMMM: Total core - core energy = 15009.45758930 eV ( 346133.10146675 KCal/mol) QMMM: Total energy = -43237.33059304 eV ( -997096.08080606 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 17.67183441221641 80.44726171743557 -37.05404328334281 QMMM: Atm 2: 14.50852479112138 -17.26174529293897 13.66026855493653 QMMM: Atm 3: -12.47428007605719 -66.40732862670320 -25.02554956042545 QMMM: Atm 4: -26.81233043115034 6.64197374334242 -2.63978349109086 QMMM: Atm 5: 12.30722191703922 10.48924169230657 -24.97556784440767 QMMM: Atm 6: -3.70466690404376 -20.16822803717418 11.91926965280892 QMMM: Atm 7: 28.27746913740733 -3.60353548229718 -11.51506472235862 QMMM: Atm 8: -19.48653168766106 -25.93873924823573 18.94678751553547 QMMM: Atm 9: 22.04544389797641 62.69441083583289 -10.91300257435019 QMMM: Atm 10: 17.47752561333755 -11.65446498122403 28.28832119943285 QMMM: Atm 11: -43.08915886860696 -4.95683349031348 -0.86830082157656 QMMM: Atm 12: -18.99138019067582 -20.75603673187158 -1.50570043618739 QMMM: Atm 13: 5.66409887466759 1.67351592344067 -3.21871858056130 QMMM: Atm 14: -15.92947494461687 39.70737060549793 -59.09158840669861 QMMM: Atm 15: 24.41102671408001 -12.17681165110291 39.42865601612727 QMMM: Atm 16: 14.01567804943284 12.04519943238409 -1.41050584124129 QMMM: Atm 17: -10.81420581968468 -11.38834832925656 -1.97875512212639 QMMM: Atm 18: 16.15965528376821 11.70341559616784 7.94189136428634 QMMM: Atm 19: -0.02556683026806 -11.56628107107848 10.43413899893956 QMMM: Atm 20: -9.88593075917700 -14.37690276396471 2.83742044085596 QMMM: Atm 21: -0.92845010511355 25.06545576047733 24.92268568576214 QMMM: Atm 22: -1.93775581847730 -23.24439137768714 24.37152571875770 QMMM: Atm 23: -0.05218516114152 -9.37443168201437 11.37777442274660 QMMM: Atm 24: -4.44414549327716 3.36482445300297 -15.85106732715030 QMMM: Atm 25: -11.58237246545822 -10.84163060857352 6.29056517181246 QMMM: Atm 26: 14.73630161021089 29.90228561224925 -17.76690730955548 QMMM: Atm 27: 16.17540547092866 23.00725657311892 -11.89811553914051 QMMM: Atm 28: -22.91290574873370 -13.05766747775462 17.96529021344642 QMMM: Atm 29: -11.76073454336738 -5.76339312311587 -25.60502811370053 QMMM: Atm 30: 20.96744860282074 -31.11706347152296 13.72443610034235 QMMM: Atm 31: -9.96414227726979 41.72295371139733 -61.27967412110954 QMMM: Atm 32: 11.58388244822679 -43.84288735015787 27.00732964932623 QMMM: Atm 33: -9.59694957464645 8.35961174553938 52.01931504237717 QMMM: Atm 34: -0.00312112809329 0.28084932049489 -0.19359255608575 QMMM: Atm 35: 0.00065793066738 -0.12403807629056 0.14537954679188 QMMM: Atm 36: -0.00160924982753 0.15736370034831 -0.18394095178436 QMMM: Atm 37: -0.00448568189045 -0.23247324196906 0.31840184112998 QMMM: Atm 38: 0.00460678956608 0.08865720713332 -0.13658573225517 QMMM: Atm 39: -0.00006060482838 0.13640024171964 -0.24652838772583 QMMM: Atm 40: -0.00394791075303 -0.13218312386410 0.13763308892446 QMMM: Atm 41: -0.00844890687810 0.16042083400168 -0.28788408907735 QMMM: Atm 42: 0.01580773135368 -0.14202765895014 0.36706088224298 QMMM: Atm 43: 0.01591383718101 -0.20700579624119 0.43130968786311 QMMM: Atm 44: -0.01452370122920 0.23826423871059 -0.46016868141685 QMMM: Atm 45: 0.00878466497295 -0.05927582162600 0.16687018598852 QMMM: Atm 46: -0.00956134229772 0.03518572090324 -0.15421251344623 QMMM: Atm 47: 0.01316351661418 -0.08956881806417 0.20738096982699 QMMM: Atm 48: -0.01007380322172 0.09756125259791 -0.19957792470280 QMMM: Atm 49: -0.01474436011390 0.06329269957451 -0.19791898620053 QMMM: Atm 50: 0.01045454433406 -0.07302636019845 0.11883674151754 QMMM: Atm 51: 0.01228850106534 -0.15726273755210 0.16245835862918 QMMM: Atm 52: -0.00797931831195 0.15237796037104 -0.17188948498887 QMMM: Atm 53: 0.01138191153904 -0.15442997355340 0.08302967250998 QMMM: Atm 54: -0.00614904343362 0.13789676625831 -0.05607306455511 QMMM: Atm 55: 0.01411635879871 -0.10567595233514 0.02405786180192 QMMM: Atm 56: -0.01291143756728 0.09808691107126 0.02410039075840 QMMM: Atm 57: 0.01300305408138 -0.04236736697776 0.03037104914421 QMMM: Atm 58: -0.02430104611910 0.01858930154451 -0.00259710543520 QMMM: Atm 59: 0.01774933113722 -0.05662379676414 0.11335524416356 QMMM: Atm 60: -0.01916341879791 0.01655929150683 -0.12099590093177 QMMM: Atm 61: -0.02793163413386 0.16661129312608 -0.55472357386725 QMMM: Atm 62: 0.05183426724016 -0.18811184065494 0.87890125222022 QMMM: Atm 63: 0.04642249260504 -0.36979940050495 1.04277541622176 QMMM: Atm 64: -0.00006409699190 0.00085300671731 -0.00317406907222 QMMM: Atm 65: 0.00221763723917 0.14465877118941 -0.07943575898117 QMMM: Atm 66: -0.00036392600646 -0.07606935550414 0.05746705481819 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 -1343252.5438342 -1.2184090968221 0.65210299280600E-02 QMMM: 3 -1343252.2983255 0.24550868337974 0.21300202981434E-02 QMMM: 4* -1343251.3559232 0.94240226224065 0.15457263275884E-02 QMMM: 5* -1343251.0875060 0.26841720961966 0.63745272419480E-03 QMMM: 6* -1343251.0511582 0.36347776884213E-01 0.41629565166335E-03 QMMM: 7* -1343250.9995797 0.51578483078629E-01 0.27858393921920E-03 QMMM: 8* -1343250.9979363 0.16434493009001E-02 0.54026443642163E-04 QMMM: 9* -1343250.9945810 0.33552816603333E-02 0.37766132877870E-04 QMMM: 10* -1343250.9846429 0.99380770698190E-02 0.26810635108676E-04 QMMM: 11* -1343250.9831182 0.15246947295964E-02 0.46358283138925E-05 QMMM: 12* -1343250.9825821 0.53615914657712E-03 0.29348880155045E-05 QMMM: 13* -1343250.9822839 0.29816175810993E-03 0.24109092664482E-05 QMMM: 14* -1343250.9822667 0.17229467630386E-04 0.69382079481706E-06 QMMM: 15* -1343250.9822771 -0.10445481166244E-04 0.39996228751171E-06 QMMM: 16* -1343250.9822614 0.15690922737122E-04 0.31464065841647E-06 QMMM: 17* -1343250.9822443 0.17186161130667E-04 0.42926029841794E-07 QMMM: 18* -1343250.9822443 0.0000000000000 0.0000000000000 QMMM: 19 -1343250.9806598 0.15844544395804E-02 0.78033194617078E-06 QMMM: 20 -1343250.9807866 -0.12677162885666E-03 0.19695635766759E-06 QMMM: 21 -1343250.9807273 0.59234211221337E-04 0.58207173969649E-07 QMMM: 22 -1343250.9806617 0.65644271671772E-04 0.38652957501384E-07 QMMM: 23 -1343250.9806481 0.13553537428379E-04 0.17794374862490E-07 QMMM: 24 -1343250.9806398 0.83365011960268E-05 0.13134661802638E-07 QMMM: 25 -1343250.9806231 0.16681151464581E-04 0.96252621428761E-08 QMMM: 26 -1343250.9806238 -0.67916698753834E-06 0.14006029669389E-08 QMMM: 27 -1343250.9806242 -0.37555582821369E-06 0.96413521610828E-09 QMMM: 28 -1343250.9806248 -0.59581361711025E-06 0.67348460142114E-09 QMMM: 29 -1343250.9806247 0.75204297900200E-07 0.94969587749461E-10 QMMM: 30 -1343250.9806246 0.47730281949043E-07 0.72821082497398E-10 QMMM: 31 -1343250.9806246 0.88242813944817E-07 0.54639848201532E-10 QMMM: 32 -1343250.9806246 -0.18626451492310E-08 0.12636114377074E-10 QMMM: SCF Converged to 0.1000E-07 in: 32 Cycles QMMM: QMMM: SCF Energy =-850396.31515951536130 KCal/mol, ********************** KJ/mol QMMM: QMMM: Electronic energy = -58247.73342980 eV ( -1343250.98062456 KCal/mol) QMMM: QM core - QM core energy = 15167.74794104 eV ( 349783.43526831 KCal/mol) QMMM: QM core - MM atom energy = -152.17924470 eV ( -3509.40556197 KCal/mol) QMMM: Total core - core energy = 15015.56869634 eV ( 346274.02970634 KCal/mol) QMMM: Total energy = -43232.16473346 eV ( -996976.95091822 KCal/mol) QMMM: QMMM: Forces on QM atoms from SCF calculation QMMM: Atm 1: 18.74091150734392 90.72691023179475 -35.72636063496868 QMMM: Atm 2: 13.77641628529530 -15.48663960632989 14.40568390884116 QMMM: Atm 3: -8.60383722054245 -77.55035758975092 -20.63452881816212 QMMM: Atm 4: -25.82117171466847 5.48542100046841 -3.62777492063767 QMMM: Atm 5: 11.46908967873681 8.93708813659991 -23.09207325315059 QMMM: Atm 6: -11.22522094027295 -15.83941235162216 8.58284386174138 QMMM: Atm 7: 27.04333936444374 -1.90313222085407 -11.44518042064437 QMMM: Atm 8: -19.44202213038104 -27.28086975825849 17.95404926817906 QMMM: Atm 9: 28.23675287581342 62.22473871270007 -18.45214464101682 QMMM: Atm 10: 15.87471532219020 -11.15363205466876 27.76138107536493 QMMM: Atm 11: -42.96971486151798 -7.53352328784713 -0.03960632453970 QMMM: Atm 12: -19.51586748499972 -17.76429376224456 -0.85460653223688 QMMM: Atm 13: 3.73716693942349 -2.18365279102828 -2.58357673813805 QMMM: Atm 14: -24.63946232689579 34.80398950982536 -62.73085202010019 QMMM: Atm 15: 31.71811004878600 -14.47565968885474 49.68933083090083 QMMM: Atm 16: 12.26518826407347 10.91593074598866 -1.83119548460591 QMMM: Atm 17: -11.12212426863933 -9.12771948439293 -5.79354803483325 QMMM: Atm 18: 24.00105680939649 19.85776527664087 8.61231454133866 QMMM: Atm 19: -2.63965971999120 -14.28951148759125 10.49705716525636 QMMM: Atm 20: -8.66083706178458 -13.34505013635809 1.96412171899187 QMMM: Atm 21: 0.82347960085414 29.32811593544996 35.30616435285705 QMMM: Atm 22: 0.22172350032776 -20.37298311937008 20.62888167846051 QMMM: Atm 23: -3.48289635031207 -17.39006183269531 2.81896743962484 QMMM: Atm 24: -5.51158125071850 4.14603335883795 -15.38107618883446 QMMM: Atm 25: -18.76308374487097 -12.42415150309764 14.33915345592109 QMMM: Atm 26: 11.48260622886067 29.88473760015204 -18.64165358994833 QMMM: Atm 27: 20.63531746979511 31.47607440223242 -11.31066333790761 QMMM: Atm 28: -18.15865075506515 -13.48440724255536 13.67206636523554 QMMM: Atm 29: -16.21127026433886 -6.75386420271413 -24.05376160051577 QMMM: Atm 30: 22.24594474662350 -32.05949419726795 11.50014148944019 QMMM: Atm 31: -10.53472761558847 52.20957625733681 -58.99749974235887 QMMM: Atm 32: 17.06390895584245 -62.62561753943816 37.97966007140420 QMMM: Atm 33: -10.46328609689711 12.21676475566978 38.10194022021508 QMMM: Atm 34: -0.00335218777693 0.28009095002812 -0.18623987473836 QMMM: Atm 35: 0.00069006074975 -0.12164437952439 0.14171278565565 QMMM: Atm 36: -0.00170539066511 0.15738462511311 -0.18122961915885 QMMM: Atm 37: -0.00440653729885 -0.22497796963171 0.30889585042833 QMMM: Atm 38: 0.00502565674787 0.09082714796655 -0.13664881522801 QMMM: Atm 39: -0.00008963093321 0.13308879643506 -0.24381731079355 QMMM: Atm 40: -0.00394197748435 -0.13246072309889 0.13695241533851 QMMM: Atm 41: -0.00846914704862 0.15787594398482 -0.28553643247842 QMMM: Atm 42: 0.01581459750456 -0.13974099153705 0.36519429756985 QMMM: Atm 43: 0.01594729756379 -0.20345620703981 0.42901084115167 QMMM: Atm 44: -0.01458841699057 0.23394192854698 -0.45729886725179 QMMM: Atm 45: 0.00923016686540 -0.06095321508649 0.17500005895885 QMMM: Atm 46: -0.00951135965684 0.03439928893343 -0.15385626879888 QMMM: Atm 47: 0.01300558738971 -0.08685231594148 0.20361008403211 QMMM: Atm 48: -0.01043139486515 0.09852871416740 -0.20324896219640 QMMM: Atm 49: -0.01481348704217 0.06117481707420 -0.19758592395349 QMMM: Atm 50: 0.01083833683832 -0.07489940370776 0.12186574920804 QMMM: Atm 51: 0.01262852951709 -0.15969965775386 0.16305198340462 QMMM: Atm 52: -0.00809204149443 0.15134779652159 -0.16901981851347 QMMM: Atm 53: 0.01151373106460 -0.15498105995670 0.08085600791597 QMMM: Atm 54: -0.00630139782350 0.13958069967302 -0.05585479776502 QMMM: Atm 55: 0.01397322341395 -0.10453122022382 0.02150053991132 QMMM: Atm 56: -0.01317542233541 0.09981787586137 0.02607166091033 QMMM: Atm 57: 0.01278254008718 -0.04141492674300 0.02851656286278 QMMM: Atm 58: -0.02432619526999 0.01784726510661 -0.00155921328745 QMMM: Atm 59: 0.01810377611513 -0.05706512620195 0.11446383759460 QMMM: Atm 60: -0.01905112171147 0.01554391349475 -0.12008472681041 QMMM: Atm 61: -0.02845849258425 0.16602449064292 -0.56721742544773 QMMM: Atm 62: 0.05266076732729 -0.18558068913529 0.89948657848860 QMMM: Atm 63: 0.04559901419735 -0.35411748546175 1.02462284843246 QMMM: Atm 64: -0.00009243437136 0.00116502776463 -0.00433796581996 QMMM: Atm 65: 0.00196231708384 0.14568548638004 -0.07681971357914 QMMM: Atm 66: -0.00034467886187 -0.07839348536301 0.05831555037319 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 0.02 ( 0.04% of Total) | Build the list 0.33 (89.80% of List ) | Other 0.04 (10.20% of List ) | List time 0.36 ( 6.89% of Nonbo) | Short_ene time 0.54 (96.30% of Direc) | Other 0.02 ( 3.70% of Direc) | Direct Ewald time 0.56 (11.51% of Ewald) | Adjust Ewald time 0.01 ( 0.24% of Ewald) | Fill Bspline coeffs 0.05 ( 2.52% of Recip) | Fill charge grid 0.09 ( 4.10% of Recip) | Scalar sum 0.13 ( 6.29% of Recip) | Grad sum 0.10 ( 4.57% of Recip) | FFT back comm time 0.91 (57.28% of FFT t) | Other 0.68 (42.72% of FFT t) | FFT time 1.58 (75.29% of Recip) | Other 0.15 ( 7.23% of Recip) | Recip Ewald time 2.10 (42.91% of Ewald) | Force Adjust 0.14 ( 2.76% of Ewald) | Virial junk 2.08 (42.54% of Ewald) | Other 0.00 ( 0.04% of Ewald) | Ewald time 4.90 (93.11% of Nonbo) | Nonbond force 5.26 (10.52% of Force) | QMMM ewald setup 0.00 ( 0.02% of QMMM ) | Other 13.11 (100.0% of QMMM ) | QMMM setup 13.11 (29.77% of QMMM ) | QMMM Ewald KTable 0.06 ( 0.13% of QMMM ) | QMMM list build 0.00 ( 0.01% of QMMM ) | QMMM prep coords 0.02 ( 0.04% of QMMM ) | QMMM RIJ Eqns Calc 0.01 ( 0.02% of QMMM ) | QMMM hcore QM-QM 0.03 (85.24% of QMMM ) | QMMM hcore QM-MM 0.01 (14.76% of QMMM ) | QMMM hcore calc 0.04 ( 0.12% of QMMM ) | QMMM Ewald Contrib 0.06 (53.81% of QMMM ) | Other 0.05 (46.19% of QMMM ) | QMMM fock build 0.11 ( 0.37% of QMMM ) | QMMM fock dist 0.99 ( 3.24% of QMMM ) | QMMM elec-energy cal 1.62 ( 5.28% of QMMM ) | QMMM full matrix dia 5.90 (19.23% of QMMM ) | QMMM pseudo matrix d 0.38 ( 1.23% of QMMM ) | QMMM density build 0.08 ( 0.25% of QMMM ) | QMMM density dist 21.58 (70.35% of QMMM ) | Other 0.01 ( 0.05% of QMMM ) | QMMM scf 30.68 (99.86% of QMMM ) | QMMM ewald energy 0.01 ( 0.02% of QMMM ) | QMMM energy 30.72 (69.73% of QMMM ) | QMMM QM-QM force 0.03 ( 0.06% of QMMM ) | QMMM QM-MM force 0.03 ( 0.06% of QMMM ) | QMMM Ewald force 0.07 ( 0.16% of QMMM ) | Other 0.01 ( 0.01% of QMMM ) | QMMM 44.05 (88.07% of Force) | Bond/Angle/Dihedral 0.01 ( 0.03% of Force) | FRC Collect time 0.24 ( 0.47% of Force) | Other 0.46 ( 0.91% of Force) | Force time 50.02 (97.95% of Runmd) | Shake time 0.01 ( 0.02% of Runmd) | Verlet update time 0.81 ( 1.58% of Runmd) | CRD distribute time 0.10 ( 0.19% of Runmd) | Other 0.13 ( 0.26% of Runmd) | Runmd Time 51.07 (97.79% of Total) | Other 1.13 ( 2.17% of Total) | Total time 52.22 (100.0% of ALL ) | Number of list builds : 1 | Highest rstack allocated: 827434 | Highest istack allocated: 16092 | Job began at 14:57:04.273 on 05/21/2008 | Setup done at 14:57:05.430 on 05/21/2008 | Run done at 14:57:58.556 on 05/21/2008 | wallclock() was called 4099 times