------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 01/28/2008 at 18:30:13 [-O]verwriting output File Assignments: | MDIN: eqlb3.in | MDOUT: eqlb3.out |INPCRD: eqlb2.rst7 | PARM: box.prmtop |RESTRT: eqlb3.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: eqlb3.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Equillibration Run &cntrl imin=0, irest=1, ntx=7, ntb=2, ntp=1, ntr=0, ntc=1, ntf=1, tempi=300.00, temp0=300.00, ntt=3, gamma_ln=1.0, nstlim = 5000, dt= 0.002, ntpr = 50, ntwx = 50, ntwr = 50, cut = 10, ifqnt = 1, / &qmmm iqmatoms= 1827, 1828, 1829, 1830, 1831, 1832, 3038, 3039, 3040, 3041, 3042, 3043, 3050, 3051, 3052, 3053, 3054, 3055, 7028, 7029, 7030, 7031, 7032, 7033, 7034, 7035, 7036, 7037, 7038, 7039, 7055, 7056, 7057, 7058, 7059, 7060, 7061, 7062, 7063, 7064, 7065, 7066, 7067, 7068, 7069, 7070, 7071, 7072, 7073, 7074, 7075, 7076, 7077, 7078, 7079, 7080, 7081, 7082, 7083, 7084, 7085, 7086, 7087, 7088, 7089, 7090, 7091, qmcharge=0, qmtheory=1, qmcut = 7 qmshake=1, qm_ewald=1, qm_pme=1, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: 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 = 40.259 | New format PARM file being parsed. | Version = 1.000 Date = 11/15/07 Time = 10:34:47 NATOM = 63539 NTYPES = 21 NBONH = 59909 MBONA = 3755 NTHETH = 8010 MTHETA = 5182 NPHIH = 14873 MPHIA = 10835 NHPARM = 0 NPARM = 0 NNB = 114864 NRES = 19228 NBONA = 3755 NTHETA = 5182 NPHIA = 10835 NUMBND = 91 NUMANG = 197 NPTRA = 77 NATYP = 56 NPHB = 1 IFBOX = 1 NMXRS = 42 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 3134791 | Hollerith 400464 | Integer 1910273 | Max Pairs 36598464 | nblistReal 762468 | nblist Int 2395652 | Total 191794 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 = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 50 iwrap = 0, ntwx = 50, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 5000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 1.00000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 80.517 Box Y = 93.058 Box Z = 84.665 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 80 NFFT2 = 96 NFFT3 = 90 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 QMMM options: ifqnt = True nquant = 67 qmgb = 0 qmcharge = 0 adjust_q = 2 spin = 1 qmcut = 7.0000 qmshake = 1 lnk_atomic_no = 1 lnk_dis = 1.0900 qmtheory = PM3 verbosity = 0 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 qm_ewald = 1 qm_pme = True kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 994.000 ps Number of triangulated 3-point waters found: 18809 Sum of charges from parm topology file = 0.00001980 Forcing neutrality... 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) = -0.399 QMMM: Adjusting each MM atom resp charge by = -0.000 QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- 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 = 22926913 | TOTAL SIZE OF NONBOND LIST = 22926913 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 6 Link Coords Resp Charges QMMM: MM(typ) - QM(typ) X Y Z MM QM QMMM: 1825 CT 1827 CT -4.835 -2.508 4.581 0.007 -0.048 QMMM: 3036 CT 3038 CT -5.105 0.187 -0.601 0.007 -0.048 QMMM: 3048 CT 3050 CT -5.508 1.353 3.533 0.007 -0.048 QMMM: 7027 OS 7028 P 1.340 5.480 4.677 -0.523 1.166 QMMM: 7040 N* 7038 CT -0.240 5.231 -1.028 0.058 0.036 QMMM: 7092 n 7090 c3 2.363 1.637 -4.321 -0.067 0.378 QMMM: ------------------------------------------------------------------------ -------------------------------------------------------------------------------- 3.1 QM CALCULATION INFO -------------------------------------------------------------------------------- QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =127 | QMMM: Parameter sets in use: | QMMM: C : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: H : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: O : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: P : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: Mg: J.J.P.STEWART, JCC, 3, 320 (1991) | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- | QMMM: QM Atom Type Info : 1272 bytes | QMMM: QM RESP Charge Storage : 536 bytes | QMMM: QM Atom Number List : 584 bytes | QMMM: Link Atom Pairs : 288 bytes | QMMM: QM Atomic Number List : 584 bytes | QMMM: QM-MM Pair List : 507784 bytes | QMMM: QM Atom Mask : 127078 bytes | QMMM: QM Coordinate Arrays : 2035000 bytes | QMMM: Scaled MM Charge Array : 508312 bytes | QMMM: SCF Mulliken Charge Storage : 584 bytes | QMMM: QM Ewald Arrays : 1101208 bytes | QMMM: QM Force Arrays : 1526688 bytes | QMMM: Density Matrix : 173888 bytes | QMMM: Density Matrix Copies : 347776 bytes | QMMM: Fock2 Density Matrix Workspace : 9344 bytes | QMMM: Fock Matrix : 173888 bytes | QMMM: Eigen Vector Storage : 346112 bytes | QMMM: QM-QM Elec Repulsion Integrals : 462528 bytes | QMMM: QM 2-Elec Repulsion Integrals : 895824 bytes | QMMM: 1-Electron Matrix : 173888 bytes | QMMM: _REAL_ parameter storage : 111224 bytes | QMMM: integer parameter storage : 5080 bytes | QMMM: QM-QM RIJ Eqns storage : 147168 bytes | QMMM: QM-MM RIJ Eqns storage : 4363040 bytes | QMMM: _REAL_ Scratch arrays : 1536471 bytes | QMMM: Integer Scratch arrays : 1524936 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 15.336 Mb QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: NO. ATOM X Y Z QMMM: 1 C -3.7533 -2.4422 4.6980 QMMM: 2 H -3.4181 -1.7217 5.4441 QMMM: 3 H -3.4342 -3.3976 5.1147 QMMM: 4 C -2.9586 -2.1251 3.4111 QMMM: 5 O -2.9194 -2.9342 2.4424 QMMM: 6 O -2.2804 -1.0414 3.4037 QMMM: 7 C -4.1128 -0.0565 -0.9822 QMMM: 8 H -4.1627 -0.5387 -1.9585 QMMM: 9 H -3.5994 0.8980 -1.0982 QMMM: 10 C -3.2705 -0.8458 0.0573 QMMM: 11 O -2.5675 -0.2121 0.9074 QMMM: 12 O -3.1346 -2.0793 -0.0246 QMMM: 13 C -4.9105 2.1392 3.9941 QMMM: 14 H -5.0656 3.0604 3.4326 QMMM: 15 H -5.1782 2.2492 5.0449 QMMM: 16 C -3.4152 1.8311 4.0632 QMMM: 17 O -2.8161 1.6457 2.9754 QMMM: 18 O -2.8040 1.8734 5.1589 QMMM: 19 P 1.4159 4.5005 4.2054 QMMM: 20 O 0.8417 3.4278 5.0623 QMMM: 21 O 2.8556 4.3110 3.7414 QMMM: 22 O 0.5604 4.5279 2.8263 QMMM: 23 C -0.8030 4.2768 2.7934 QMMM: 24 H -1.4077 5.0681 3.2365 QMMM: 25 H -0.9161 3.3585 3.3695 QMMM: 26 C -1.3211 4.0415 1.4036 QMMM: 27 H -2.2859 3.5814 1.6166 QMMM: 28 O -1.5376 5.2142 0.6047 QMMM: 29 C -1.2165 4.8357 -0.7490 QMMM: 30 H -1.9719 5.2743 -1.4010 QMMM: 31 C -0.6051 3.0361 0.4917 QMMM: 32 H 0.4331 3.3657 0.5315 QMMM: 33 C -1.3270 3.2582 -0.7870 QMMM: 34 H -0.7618 2.8445 -1.6222 QMMM: 35 H -2.3194 2.8413 -0.6157 QMMM: 36 O -0.7388 1.7372 1.0380 QMMM: 37 H -0.0914 1.1458 0.6473 QMMM: 38 Mg -2.3178 -3.5488 0.7547 QMMM: 39 Mg -1.4398 0.2821 2.3722 QMMM: 40 O 5.1782 -3.1822 -2.4460 QMMM: 41 P 4.0268 -3.9547 -1.9425 QMMM: 42 O 4.3884 -5.2743 -1.3464 QMMM: 43 O 3.0409 -3.9284 -3.0202 QMMM: 44 O 3.3461 -3.0413 -0.9740 QMMM: 45 P 2.2926 -3.6616 0.0249 QMMM: 46 O 1.2253 -4.4360 -0.6145 QMMM: 47 O 2.8934 -4.7001 0.8293 QMMM: 48 O 1.8854 -2.3742 0.9220 QMMM: 49 P 0.5067 -1.7996 0.6891 QMMM: 50 O -0.7053 -2.6806 0.5872 QMMM: 51 O -0.0157 -0.7459 1.5960 QMMM: 52 O 0.7573 -1.2301 -0.8045 QMMM: 53 C -0.3506 -0.6680 -1.6648 QMMM: 54 H -1.1522 -1.4100 -1.7019 QMMM: 55 H -0.7602 0.1794 -1.1091 QMMM: 56 C 0.0415 -0.3152 -3.0519 QMMM: 57 H -0.8512 -0.1137 -3.6494 QMMM: 58 C 1.0644 -1.3365 -3.7069 QMMM: 59 C 2.1280 -0.5424 -4.4392 QMMM: 60 H 2.1402 -0.9698 -5.4441 QMMM: 61 H 3.1404 -0.7035 -4.0629 QMMM: 62 H 1.4814 -1.9830 -2.9305 QMMM: 63 O 0.2275 -2.1748 -4.6048 QMMM: 64 H 0.5524 -3.0855 -4.4875 QMMM: 65 O 0.7753 0.9197 -3.1298 QMMM: 66 C 1.5962 0.8633 -4.3651 QMMM: 67 H 0.8888 1.1844 -5.1439 QMMM: 68 *H -4.8350 -2.5076 4.5810 QMMM: 69 *H -5.1046 0.1867 -0.6010 QMMM: 70 *H -5.5083 1.3531 3.5327 QMMM: 71 *H 1.3402 5.4803 4.6769 QMMM: 72 *H -0.2397 5.2311 -1.0277 QMMM: 73 *H 2.3632 1.6365 -4.3211 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2250E+07 DeltaE = 0.2276E-04 DeltaP = 0.1519E-07 QMMM: Smallest DeltaE = 0.1215E-06 DeltaP = 0.7503E-07 Step = 702 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2248E+07 DeltaE = -0.3253E-05 DeltaP = 0.2557E-08 QMMM: Smallest DeltaE = 0.3688E-06 DeltaP = 0.1220E-06 Step = 485 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2246E+07 DeltaE = 0.9569E-06 DeltaP = 0.1120E-08 QMMM: Smallest DeltaE = -0.1593E-06 DeltaP = 0.3048E-06 Step = 356 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2245E+07 DeltaE = -0.1094E-06 DeltaP = 0.1979E-09 QMMM: Smallest DeltaE = -0.8196E-07 DeltaP = 0.2111E-09 Step = 996 vlimit exceeded for step 3; vmax = 22.6432 vlimit exceeded for step 4; vmax = 45.1148 vlimit exceeded for step 5; vmax = 55.3639 vlimit exceeded for step 6; vmax = 95.1641 vlimit exceeded for step 7; vmax = 319.9325 vlimit exceeded for step 8; vmax = 87.9556 vlimit exceeded for step 9; vmax = 287.1400 vlimit exceeded for step 10; vmax = 90.3142 vlimit exceeded for step 11; vmax = 1194.8515 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2214E+07 DeltaE = 0.4328E+02 DeltaP = 0.8103E-01 QMMM: Smallest DeltaE = 0.2186E+00 DeltaP = 0.5220E-02 Step = 160 vlimit exceeded for step 12; vmax = 118.3871 vlimit exceeded for step 13; vmax = 5497.0072 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2200E+07 DeltaE = 0.3935E+01 DeltaP = 0.7527E-02 QMMM: Smallest DeltaE = -0.3460E-06 DeltaP = 0.1289E-05 Step = 469 vlimit exceeded for step 14; vmax = 904.0451 vlimit exceeded for step 15; vmax = 785.4883 vlimit exceeded for step 16; vmax = 94.5554 vlimit exceeded for step 17; vmax = 203.1915 vlimit exceeded for step 18; vmax = 134.1630 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2171E+07 DeltaE = -0.3594E+01 DeltaP = 0.1100E-01 QMMM: Smallest DeltaE = 0.6279E-02 DeltaP = 0.7142E-02 Step = 13 vlimit exceeded for step 19; vmax = 373.3201 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2158E+07 DeltaE = 0.2372E+02 DeltaP = 0.5895E-01 QMMM: Smallest DeltaE = 0.3820E-01 DeltaP = 0.4753E-02 Step = 785 vlimit exceeded for step 20; vmax = 147.7953 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2149E+07 DeltaE = -0.2767E+03 DeltaP = 0.1299E+01 QMMM: Smallest DeltaE = -0.5257E+00 DeltaP = 0.2838E+00 Step = 101 vlimit exceeded for step 21; vmax = 223.7614 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2131E+07 DeltaE = 0.2625E+01 DeltaP = 0.7330E-01 QMMM: Smallest DeltaE = 0.1930E-01 DeltaP = 0.1450E+00 Step = 470 vlimit exceeded for step 22; vmax = 209.9957 vlimit exceeded for step 23; vmax = 1256.2472 vlimit exceeded for step 24; vmax = 194.8675 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2118E+07 DeltaE = -0.7080E+02 DeltaP = 0.8037E-01 QMMM: Smallest DeltaE = -0.1785E-01 DeltaP = 0.8267E-04 Step = 614 vlimit exceeded for step 25; vmax = 6616.2882 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2110E+07 DeltaE = 0.6796E+01 DeltaP = 0.2557E-01 QMMM: Smallest DeltaE = 0.5330E-02 DeltaP = 0.8375E-03 Step = 27 vlimit exceeded for step 26; vmax = 472.3322 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2111E+07 DeltaE = -0.7905E+02 DeltaP = 0.1009E+00 QMMM: Smallest DeltaE = -0.2410E-01 DeltaP = 0.3851E-02 Step = 65 vlimit exceeded for step 27; vmax = 1135.8858 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2108E+07 DeltaE = -0.4710E+03 DeltaP = 0.6768E+00 QMMM: Smallest DeltaE = -0.6032E-02 DeltaP = 0.1893E+00 Step = 606 vlimit exceeded for step 28; vmax = 978.7021 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2104E+07 DeltaE = 0.1336E+03 DeltaP = 0.1951E+00 QMMM: Smallest DeltaE = 0.2845E+00 DeltaP = 0.3691E+00 Step = 700 vlimit exceeded for step 29; vmax = 5221.1201 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2097E+07 DeltaE = -0.8806E+00 DeltaP = 0.1982E-01 QMMM: Smallest DeltaE = 0.1517E-02 DeltaP = 0.2025E-01 Step = 352 vlimit exceeded for step 30; vmax = ********** vlimit exceeded for step 31; vmax = 10092.2443 vlimit exceeded for step 32; vmax = ********** vlimit exceeded for step 33; vmax = 3331.5885 vlimit exceeded for step 34; vmax = 2812.1200 vlimit exceeded for step 35; vmax = ********** vlimit exceeded for step 36; vmax = 24386.8562 vlimit exceeded for step 37; vmax = 6705.4482 vlimit exceeded for step 38; vmax = ********** vlimit exceeded for step 39; vmax = 48137.1690 vlimit exceeded for step 40; vmax = ********** vlimit exceeded for step 41; vmax = 11270.1874 vlimit exceeded for step 42; vmax = ********** vlimit exceeded for step 43; vmax = 7244.0047 vlimit exceeded for step 44; vmax = ********** QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2014E+07 DeltaE = 0.1961E+02 DeltaP = 0.6803E-01 QMMM: Smallest DeltaE = -0.1023E+00 DeltaP = 0.1244E+00 Step = 340 vlimit exceeded for step 45; vmax = 54553.6148 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2012E+07 DeltaE = 0.3065E+00 DeltaP = 0.3668E+00 QMMM: Smallest DeltaE = 0.1755E+00 DeltaP = 0.7637E+00 Step = 300 vlimit exceeded for step 46; vmax = 5069.2491 QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2007E+07 DeltaE = -0.3030E+02 DeltaP = 0.3078E+00 QMMM: Smallest DeltaE = 0.5350E-02 DeltaP = 0.3532E+00 Step = 998 vlimit exceeded for step 47; vmax = ********** QMMM: WARNING! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: Job will continue with unconverged SCF. Warning energies QMMM: and forces for this step will not be accurate. QMMM: E = -0.2003E+07 DeltaE = 0.5025E+02 DeltaP = 0.1403E+00 QMMM: Smallest DeltaE = 0.8570E-01 DeltaP = 0.3470E+00 Step = 95 vlimit exceeded for step 48; vmax = 43982.6385 SANDER BOMB in subroutine nonbond_list volume of ucell too big, too many subcells list grid memory needs to be reallocated, restart sander