------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/06/2008 at 10:15:02 [-O]verwriting output File Assignments: | MDIN: dmd1.in | MDOUT: dmdtest1.out |INPCRD: dmin2.rst | PARM: dimerwat.top |RESTRT: dmdtest.rst | REFC: dmin2.rst | MDVEL: mdvel | MDEN: mden | MDCRD: dmdtest.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 20ps MD with res on solute -10 angstrom cut off &cntrl imin = 0, ntb = 0,ntr = 1, igb = 0, ntpr = 100, ntwx = 100, ntt = 1, tempi = 300.0, temp0 = 300.0 nstlim = 20000, dt = 0.001, cut = 10.0 / Keep the solute fixed with weak restraints 10.0 RES 1 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 47.028 | New format PARM file being parsed. | Version = 1.000 Date = 06/02/08 Time = 14:25:10 NATOM = 4062 NTYPES = 9 NBONH = 3978 MBONA = 90 NTHETH = 234 MTHETA = 126 NPHIH = 426 MPHIA = 305 NHPARM = 0 NPARM = 0 NNB = 6268 NRES = 1295 NBONA = 90 NTHETA = 126 NPHIA = 305 NUMBND = 10 NUMANG = 18 NPTRA = 22 NATYP = 9 NPHB = 1 IFBOX = 1 NMXRS = 180 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 284823 | Hollerith 25669 | Integer 924139 | Max Pairs 2339712 | Max Rstack 90620 | Max Istack 20310 | Total 15862 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- MOL 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 = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, 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 = 1 Molecular dynamics: nstlim = 20000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 300.00000, tautp = 1.00000 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES MOL ----- READING GROUP 1; TITLE: Keep the solute fixed with weak restraints GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000 GRP 1 RES 1 TO 1 Number of atoms in this group = 180 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- MOL begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 1294 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 862590 | TOTAL SIZE OF NONBOND LIST = 862590 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 296.23 PRESS = 0.0 Etot = -12657.9389 EKtot = 3584.9367 EPtot = -16242.8756 BOND = 1019.1855 ANGLE = 20.4093 DIHED = 112.9331 1-4 NB = 47.9624 1-4 EEL = 0.0000 VDWAALS = 2380.4594 EELEC = -19823.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ vlimit exceeded for step 1 ; vmax = 47.097876622841888 vlimit exceeded for step 2 ; vmax = 183.63831067574142 vlimit exceeded for step 3 ; vmax = 182.93280661561687 vlimit exceeded for step 4 ; vmax = 215.56454650011545 vlimit exceeded for step 5 ; vmax = 333.49936118919749 vlimit exceeded for step 6 ; vmax = 279.60449700216708 vlimit exceeded for step 7 ; vmax = 208.98624862055985 vlimit exceeded for step 8 ; vmax = 205.45381698689545 vlimit exceeded for step 9 ; vmax = 190.29102459592133 vlimit exceeded for step 10 ; vmax = 25925.845532291969 vlimit exceeded for step 11 ; vmax = 486.56849843963363 vlimit exceeded for step 12 ; vmax = 200.30641082030309 vlimit exceeded for step 13 ; vmax = 255.24527525416011 vlimit exceeded for step 14 ; vmax = 254.23824251341327 vlimit exceeded for step 15 ; vmax = 241.35157225953935 vlimit exceeded for step 16 ; vmax = 179.72257104185559 vlimit exceeded for step 17 ; vmax = 239.93545633799943 vlimit exceeded for step 18 ; vmax = 315.86288992067801 vlimit exceeded for step 19 ; vmax = 222.99758871214013 vlimit exceeded for step 20 ; vmax = 194.291575384749 vlimit exceeded for step 21 ; vmax = 158.82042141130015 vlimit exceeded for step 22 ; vmax = 259.8295074605951 vlimit exceeded for step 23 ; vmax = 219.77520174047191 vlimit exceeded for step 24 ; vmax = 234.15702720308317 vlimit exceeded for step 25 ; vmax = 274.649069728158 vlimit exceeded for step 26 ; vmax = 319.70707071585457 vlimit exceeded for step 27 ; vmax = 196.26172595358656 vlimit exceeded for step 28 ; vmax = 306.98138279332602 vlimit exceeded for step 29 ; vmax = 1484.4248504493091 vlimit exceeded for step 30 ; vmax = 357.0302557097591 vlimit exceeded for step 31 ; vmax = 244.84776785047319 vlimit exceeded for step 32 ; vmax = 170.82595849293665 vlimit exceeded for step 33 ; vmax = 233.84373722324634 vlimit exceeded for step 34 ; vmax = 343.08160193935299 vlimit exceeded for step 35 ; vmax = 273.42386467577813 vlimit exceeded for step 36 ; vmax = 1166.3046329044919 vlimit exceeded for step 37 ; vmax = 260.33029929872293 vlimit exceeded for step 38 ; vmax = 287.7962801515086 vlimit exceeded for step 39 ; vmax = 254.91126583281283 vlimit exceeded for step 40 ; vmax = 208.26757832892659 vlimit exceeded for step 41 ; vmax = 318.51738251274844 vlimit exceeded for step 42 ; vmax = 234.50134550673033 vlimit exceeded for step 43 ; vmax = 279.02273911269128 vlimit exceeded for step 44 ; vmax = 246.19272640716113 vlimit exceeded for step 45 ; vmax = 210.8505041673196 vlimit exceeded for step 46 ; vmax = 192.11176735937619 vlimit exceeded for step 47 ; vmax = 298.87124223321979 vlimit exceeded for step 48 ; vmax = 288.35801740486869 vlimit exceeded for step 49 ; vmax = 276.32398773301213 vlimit exceeded for step 50 ; vmax = 225.20575360906543 vlimit exceeded for step 51 ; vmax = 307.31438087496622 vlimit exceeded for step 52 ; vmax = 255.51043683261892 vlimit exceeded for step 53 ; vmax = 170.35986900952147 vlimit exceeded for step 54 ; vmax = 399.26755925513783 vlimit exceeded for step 55 ; vmax = 227.0802085308149 vlimit exceeded for step 56 ; vmax = 348.30418240836894 vlimit exceeded for step 57 ; vmax = 250.14360472816395 vlimit exceeded for step 58 ; vmax = 301.07100032939405 vlimit exceeded for step 59 ; vmax = 255.49868717563442 vlimit exceeded for step 60 ; vmax = 198.48546204579179 vlimit exceeded for step 61 ; vmax = 207.93117136576763 vlimit exceeded for step 62 ; vmax = 243.34195862860653 vlimit exceeded for step 63 ; vmax = 909.17354238761527 vlimit exceeded for step 64 ; vmax = 272.49769773385094 vlimit exceeded for step 65 ; vmax = 484.12426082321338 vlimit exceeded for step 66 ; vmax = 245.14626324007708 vlimit exceeded for step 67 ; vmax = 218.6073615158048 vlimit exceeded for step 68 ; vmax = 291.64448518602529 vlimit exceeded for step 69 ; vmax = 233.67393696563434 vlimit exceeded for step 70 ; vmax = 233.40746430945617 vlimit exceeded for step 71 ; vmax = 260.62072568455278 vlimit exceeded for step 72 ; vmax = 249.80392714461573 vlimit exceeded for step 73 ; vmax = 391.03808548339566 vlimit exceeded for step 74 ; vmax = 198.06637589296761 vlimit exceeded for step 75 ; vmax = 208.16252632351723 vlimit exceeded for step 76 ; vmax = 336.46534736519612 vlimit exceeded for step 77 ; vmax = 228.09787867289359 vlimit exceeded for step 78 ; vmax = 256.2248296361098 vlimit exceeded for step 79 ; vmax = 211.88698090058185 vlimit exceeded for step 80 ; vmax = 201.33836213531356 vlimit exceeded for step 81 ; vmax = 195.03669436854034 vlimit exceeded for step 82 ; vmax = 230.35681241851208 vlimit exceeded for step 83 ; vmax = 252.68355553129553 vlimit exceeded for step 84 ; vmax = 278.18882410382764 vlimit exceeded for step 85 ; vmax = 225.1455521568175 vlimit exceeded for step 86 ; vmax = 223.30539528706359 vlimit exceeded for step 87 ; vmax = 682.70016423439586 vlimit exceeded for step 88 ; vmax = 196.16340034955732 vlimit exceeded for step 89 ; vmax = 279.99513114916391 vlimit exceeded for step 90 ; vmax = 216.83563384149994 vlimit exceeded for step 91 ; vmax = 339.00286520205026 vlimit exceeded for step 92 ; vmax = 251.26470775356083 vlimit exceeded for step 93 ; vmax = 241.76117298145567 vlimit exceeded for step 94 ; vmax = 198.46160669119922 vlimit exceeded for step 95 ; vmax = 286.10059793554046 vlimit exceeded for step 96 ; vmax = 217.40990195850472 vlimit exceeded for step 97 ; vmax = 401.52650213347744 vlimit exceeded for step 98 ; vmax = 517.86241288307065 vlimit exceeded for step 99 ; vmax = 189.891069274801 NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 319.27 PRESS = 0.0 Etot = -881.4276 EKtot = 3863.7529 EPtot = -4745.1805 BOND = 4775.5265 ANGLE = 49.3765 DIHED = 115.3944 1-4 NB = 49.8632 1-4 EEL = 0.0000 VDWAALS = 2333.9683 EELEC = -12080.7845 EHBOND = 0.0000 RESTRAINT = 11.4750 EAMBER (non-restraint) = -4756.6555 ------------------------------------------------------------------------------ vlimit exceeded for step 100 ; vmax = 202.02917238561253 vlimit exceeded for step 101 ; vmax = 161.05413150008567 vlimit exceeded for step 102 ; vmax = 229.0482629789912 vlimit exceeded for step 103 ; vmax = 230.75757858544068 vlimit exceeded for step 104 ; vmax = 295.86112890948129 vlimit exceeded for step 105 ; vmax = 272.43406773805026 vlimit exceeded for step 106 ; vmax = 278.06975762448894 vlimit exceeded for step 107 ; vmax = 209.8806751682697 vlimit exceeded for step 108 ; vmax = 631.22730765965923 vlimit exceeded for step 109 ; vmax = 249.99240557540119 vlimit exceeded for step 110 ; vmax = 257.74943630688648 vlimit exceeded for step 111 ; vmax = 410.25990013984995 vlimit exceeded for step 112 ; vmax = 265.89495280740789 vlimit exceeded for step 113 ; vmax = 260.64250625087033 vlimit exceeded for step 114 ; vmax = 168.43595493596951 vlimit exceeded for step 115 ; vmax = 169.35518701717058 vlimit exceeded for step 116 ; vmax = 252.32084502076228 vlimit exceeded for step 117 ; vmax = 225.98920697183675 vlimit exceeded for step 118 ; vmax = 213.02572889116357 vlimit exceeded for step 119 ; vmax = 265.05444103613178 vlimit exceeded for step 120 ; vmax = 271.19977311282025 vlimit exceeded for step 121 ; vmax = 275.20502024351708 vlimit exceeded for step 122 ; vmax = 1456.0381862574222 vlimit exceeded for step 123 ; vmax = 199.57899291089464 vlimit exceeded for step 124 ; vmax = 255.5032354299891 vlimit exceeded for step 125 ; vmax = 243.61262342430499 vlimit exceeded for step 126 ; vmax = 271.9944104822975 vlimit exceeded for step 127 ; vmax = 393.92722293029288 vlimit exceeded for step 128 ; vmax = 264.85610330267724 vlimit exceeded for step 129 ; vmax = 225.40791605207249 vlimit exceeded for step 130 ; vmax = 281.44611234627467 vlimit exceeded for step 131 ; vmax = 334.5360306324784 vlimit exceeded for step 132 ; vmax = 265.38993592171437 vlimit exceeded for step 133 ; vmax = 201.61025803755686 vlimit exceeded for step 134 ; vmax = 210.04672212327409 vlimit exceeded for step 135 ; vmax = 318.65565095067819 vlimit exceeded for step 136 ; vmax = 182.20556351317688 vlimit exceeded for step 137 ; vmax = 201.88396578612137 vlimit exceeded for step 138 ; vmax = 272.99437246015526 vlimit exceeded for step 139 ; vmax = 244.75442803755786 vlimit exceeded for step 140 ; vmax = 264.19547491598223 vlimit exceeded for step 141 ; vmax = 464.30862663936813 vlimit exceeded for step 142 ; vmax = 200.89445211965145 vlimit exceeded for step 143 ; vmax = 646.95548963484532 vlimit exceeded for step 144 ; vmax = 254.65329372458913 vlimit exceeded for step 145 ; vmax = 314.84683021210793 vlimit exceeded for step 146 ; vmax = 1820.7242861075547 vlimit exceeded for step 147 ; vmax = 339.41735448283526 vlimit exceeded for step 148 ; vmax = 905.63733730167576 vlimit exceeded for step 149 ; vmax = 302.66860818525549 vlimit exceeded for step 150 ; vmax = 334.45865959004618 vlimit exceeded for step 151 ; vmax = 163.24955158948799 vlimit exceeded for step 152 ; vmax = 210.21379654489436 vlimit exceeded for step 153 ; vmax = 313.07218047913744 vlimit exceeded for step 154 ; vmax = 324.26859927322812 vlimit exceeded for step 155 ; vmax = 406.0730719522636 vlimit exceeded for step 156 ; vmax = 249.15576830433491 vlimit exceeded for step 157 ; vmax = 443.15081628457028 vlimit exceeded for step 158 ; vmax = 295.63085109637802 vlimit exceeded for step 159 ; vmax = 470.09835403396653 vlimit exceeded for step 160 ; vmax = 163.05296708438442 vlimit exceeded for step 161 ; vmax = 220.97212977809824 vlimit exceeded for step 162 ; vmax = 204.34121078721981 vlimit exceeded for step 163 ; vmax = 317.89839124376806 vlimit exceeded for step 164 ; vmax = 225.00531086770127 vlimit exceeded for step 165 ; vmax = 168.37318461998802 vlimit exceeded for step 166 ; vmax = 252.30713750148681 vlimit exceeded for step 167 ; vmax = 283.54144940340359 vlimit exceeded for step 168 ; vmax = 299.95961053935997 vlimit exceeded for step 169 ; vmax = 524.4518239076699 vlimit exceeded for step 170 ; vmax = 357.73356840755702 vlimit exceeded for step 171 ; vmax = 212.0257961892552 vlimit exceeded for step 172 ; vmax = 320.79254710532012 vlimit exceeded for step 173 ; vmax = 181.18766478604283 vlimit exceeded for step 174 ; vmax = 246.42529070186268 vlimit exceeded for step 175 ; vmax = 247.92948337501485 vlimit exceeded for step 176 ; vmax = 254.70656094281588 vlimit exceeded for step 177 ; vmax = 281.13908069508443 vlimit exceeded for step 178 ; vmax = 264.40668418830768 vlimit exceeded for step 179 ; vmax = 223.92591705439753 vlimit exceeded for step 180 ; vmax = 356.53786792109952 vlimit exceeded for step 181 ; vmax = 239.11103194952759 vlimit exceeded for step 182 ; vmax = 394.77794881088317 vlimit exceeded for step 183 ; vmax = 208.79166847283273 vlimit exceeded for step 184 ; vmax = 270.00022198364024 vlimit exceeded for step 185 ; vmax = 417.44337253159375 vlimit exceeded for step 186 ; vmax = 174.15086845341594 vlimit exceeded for step 187 ; vmax = 280.24255261528668 vlimit exceeded for step 188 ; vmax = 204.89099081012162 vlimit exceeded for step 189 ; vmax = 238.7321931156778 vlimit exceeded for step 190 ; vmax = 244.63712529794799 vlimit exceeded for step 191 ; vmax = 190.2337792577386 vlimit exceeded for step 192 ; vmax = 218.70862769394003 vlimit exceeded for step 193 ; vmax = 197.97820076904245 vlimit exceeded for step 194 ; vmax = 303.82378314145888 vlimit exceeded for step 195 ; vmax = 155.0585041301247 vlimit exceeded for step 196 ; vmax = 256.86216966416134 vlimit exceeded for step 197 ; vmax = 240.07502946884418 vlimit exceeded for step 198 ; vmax = 228.94625362714794 vlimit exceeded for step 199 ; vmax = 188.44564416496519 NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 448.26 PRESS = 0.0 Etot = -1210.8409 EKtot = 5424.8287 EPtot = -6635.6696 BOND = 4838.7082 ANGLE = 84.5773 DIHED = 118.0272 1-4 NB = 59.3766 1-4 EEL = 0.0000 VDWAALS = 2388.1681 EELEC = -14194.8398 EHBOND = 0.0000 RESTRAINT = 70.3127 EAMBER (non-restraint) = -6705.9823 ------------------------------------------------------------------------------ vlimit exceeded for step 200 ; vmax = 200.51196899069424 vlimit exceeded for step 201 ; vmax = 234.03597701841358 vlimit exceeded for step 202 ; vmax = 248.09700535764756 vlimit exceeded for step 203 ; vmax = 193.47360366438454 vlimit exceeded for step 204 ; vmax = 182.51728710560326 vlimit exceeded for step 205 ; vmax = 231.84406245338911 vlimit exceeded for step 206 ; vmax = 209.06633316195646 vlimit exceeded for step 207 ; vmax = 209.93407374625747 vlimit exceeded for step 208 ; vmax = 206.3390063927514 vlimit exceeded for step 209 ; vmax = 333.28996264779494 vlimit exceeded for step 210 ; vmax = 180.77154389707533 vlimit exceeded for step 211 ; vmax = 224.13106894564541 vlimit exceeded for step 212 ; vmax = 303.92267833025392 vlimit exceeded for step 213 ; vmax = 218.54431586453748 vlimit exceeded for step 214 ; vmax = 207.67069620924082 vlimit exceeded for step 215 ; vmax = 248.40005536113691 vlimit exceeded for step 216 ; vmax = 227.79919466188323 vlimit exceeded for step 217 ; vmax = 245.1960790858912 vlimit exceeded for step 218 ; vmax = 256.91013845945167 vlimit exceeded for step 219 ; vmax = 351.4459530572704 vlimit exceeded for step 220 ; vmax = 215.48551592388583 vlimit exceeded for step 221 ; vmax = 327.45780533205647 vlimit exceeded for step 222 ; vmax = 227.03873749967116 vlimit exceeded for step 223 ; vmax = 159.58293471256766 vlimit exceeded for step 224 ; vmax = 310.15910223514345 vlimit exceeded for step 225 ; vmax = 277.58220749178929 vlimit exceeded for step 226 ; vmax = 206.50028703629005 vlimit exceeded for step 227 ; vmax = 173.8901243105567 vlimit exceeded for step 228 ; vmax = 142.66400259032295 vlimit exceeded for step 229 ; vmax = 295.74000485586606 vlimit exceeded for step 230 ; vmax = 235.46164919881392 vlimit exceeded for step 231 ; vmax = 181.48731098505422 vlimit exceeded for step 232 ; vmax = 284.73844668789826 vlimit exceeded for step 233 ; vmax = 249.61278909547144 vlimit exceeded for step 234 ; vmax = 208.87114926015741 vlimit exceeded for step 235 ; vmax = 188.66378479879691 vlimit exceeded for step 236 ; vmax = 243.92187105258566 vlimit exceeded for step 237 ; vmax = 1076.2781520081251 vlimit exceeded for step 238 ; vmax = 310.2824614569106 vlimit exceeded for step 239 ; vmax = 271.26596510602803 vlimit exceeded for step 240 ; vmax = 248.62799233301902 vlimit exceeded for step 241 ; vmax = 290.82204343635578 vlimit exceeded for step 242 ; vmax = 213.4746374061732 vlimit exceeded for step 243 ; vmax = 317.52746361399869 vlimit exceeded for step 244 ; vmax = 204.79364830636825 vlimit exceeded for step 245 ; vmax = 289.9559821084963 vlimit exceeded for step 246 ; vmax = 216.95422488009521 vlimit exceeded for step 247 ; vmax = 263.92603525839019 vlimit exceeded for step 248 ; vmax = 204.84967946901858 vlimit exceeded for step 249 ; vmax = 258.17615832887191 vlimit exceeded for step 250 ; vmax = 203.20936810410325 vlimit exceeded for step 251 ; vmax = 186.04555839537298 vlimit exceeded for step 252 ; vmax = 248.68364608616952 vlimit exceeded for step 253 ; vmax = 327.62879798866186 vlimit exceeded for step 254 ; vmax = 228.39351165546256 vlimit exceeded for step 255 ; vmax = 193.83028666416365 vlimit exceeded for step 256 ; vmax = 230.9860715842475 vlimit exceeded for step 257 ; vmax = 260.34468569470675 vlimit exceeded for step 258 ; vmax = 282.09224815061498 vlimit exceeded for step 259 ; vmax = 173.7921884143976 vlimit exceeded for step 260 ; vmax = 236.96265487746015 vlimit exceeded for step 261 ; vmax = 247.79037856783364 vlimit exceeded for step 262 ; vmax = 178.62550166375064 vlimit exceeded for step 263 ; vmax = 247.82625978613044 vlimit exceeded for step 264 ; vmax = 270.24367169154687 vlimit exceeded for step 265 ; vmax = 315.143929217118 vlimit exceeded for step 266 ; vmax = 252.81182518174069 vlimit exceeded for step 267 ; vmax = 168.7003201864012 vlimit exceeded for step 268 ; vmax = 363.99402407249517 vlimit exceeded for step 269 ; vmax = 224.87298825684763 vlimit exceeded for step 270 ; vmax = 594.07019545254002 vlimit exceeded for step 271 ; vmax = 204.79374557772837 vlimit exceeded for step 272 ; vmax = 214.62110776659307 vlimit exceeded for step 273 ; vmax = 196.52289328489115 vlimit exceeded for step 274 ; vmax = 246.71408149685453 vlimit exceeded for step 275 ; vmax = 192.67498482255104 vlimit exceeded for step 276 ; vmax = 248.46540545449045 vlimit exceeded for step 277 ; vmax = 209.81820547361133 vlimit exceeded for step 278 ; vmax = 229.39526806361334 vlimit exceeded for step 279 ; vmax = 282.64264803963425 vlimit exceeded for step 280 ; vmax = 244.50057879891327 vlimit exceeded for step 281 ; vmax = 215.46313014971645 vlimit exceeded for step 282 ; vmax = 206.73263782562759 vlimit exceeded for step 283 ; vmax = 249.33480648433309 vlimit exceeded for step 284 ; vmax = 194.55347476881548 vlimit exceeded for step 285 ; vmax = 193.12739670389223 vlimit exceeded for step 286 ; vmax = 238.83773976191881 vlimit exceeded for step 287 ; vmax = 271.99165521484599 vlimit exceeded for step 288 ; vmax = 223.22306286942285 vlimit exceeded for step 289 ; vmax = 198.57988005333203 vlimit exceeded for step 290 ; vmax = 225.60107386465415 vlimit exceeded for step 291 ; vmax = 197.9848258310933 vlimit exceeded for step 292 ; vmax = 222.81104871526486 vlimit exceeded for step 293 ; vmax = 271.97508782024209 vlimit exceeded for step 294 ; vmax = 261.89563450951255 vlimit exceeded for step 295 ; vmax = 185.96401318991636 vlimit exceeded for step 296 ; vmax = 187.07023236803377 vlimit exceeded for step 297 ; vmax = 1006.4387473806975 vlimit exceeded for step 298 ; vmax = 269.64360998268791 vlimit exceeded for step 299 ; vmax = 210.00199141413754 NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 474.16 PRESS = 0.0 Etot = 4584.4057 EKtot = 5738.3311 EPtot = -1153.9254 BOND = 4640.8432 ANGLE = 93.8816 DIHED = 116.2159 1-4 NB = 55.7254 1-4 EEL = 0.0000 VDWAALS = 2388.2633 EELEC = -8528.2391 EHBOND = 0.0000 RESTRAINT = 79.3842 EAMBER (non-restraint) = -1233.3096 ------------------------------------------------------------------------------ vlimit exceeded for step 300 ; vmax = 187.14013732223731 vlimit exceeded for step 301 ; vmax = 270.88353810874492 vlimit exceeded for step 302 ; vmax = 280.47909111887026 vlimit exceeded for step 303 ; vmax = 171.94819353012161 vlimit exceeded for step 304 ; vmax = 195.15756860457154 vlimit exceeded for step 305 ; vmax = 306.7595162610283 vlimit exceeded for step 306 ; vmax = 347.06221606923754 vlimit exceeded for step 307 ; vmax = 236.19621660651956 vlimit exceeded for step 308 ; vmax = 325.04643909765684 vlimit exceeded for step 309 ; vmax = 187.77188900942198 vlimit exceeded for step 310 ; vmax = 214.53092459701742 vlimit exceeded for step 311 ; vmax = 236.40931766289182 vlimit exceeded for step 312 ; vmax = 209.42475376901587 vlimit exceeded for step 313 ; vmax = 239.03990921724559 vlimit exceeded for step 314 ; vmax = 211.85391855683133 vlimit exceeded for step 315 ; vmax = 204.42244825434486 vlimit exceeded for step 316 ; vmax = 217.90020346918547 vlimit exceeded for step 317 ; vmax = 235.16820954768312 vlimit exceeded for step 318 ; vmax = 296.15421184637842 vlimit exceeded for step 319 ; vmax = 228.31424268328396 vlimit exceeded for step 320 ; vmax = 284.9230011551316 vlimit exceeded for step 321 ; vmax = 276.07878575619304 vlimit exceeded for step 322 ; vmax = 297.59639826709531 vlimit exceeded for step 323 ; vmax = 198.13030538273969 vlimit exceeded for step 324 ; vmax = 311.77897324404586 vlimit exceeded for step 325 ; vmax = 225.56480975504508 vlimit exceeded for step 326 ; vmax = 310.75559216680807 vlimit exceeded for step 327 ; vmax = 242.91600176166605 vlimit exceeded for step 328 ; vmax = 207.70126745734672 vlimit exceeded for step 329 ; vmax = 258.61024980360611 vlimit exceeded for step 330 ; vmax = 259.85325083419843 vlimit exceeded for step 331 ; vmax = 275.43498628254383 vlimit exceeded for step 332 ; vmax = 168.81435236537314 vlimit exceeded for step 333 ; vmax = 192.69520722489563 vlimit exceeded for step 334 ; vmax = 279.22162976694068 vlimit exceeded for step 335 ; vmax = 257.04675150147187 vlimit exceeded for step 336 ; vmax = 305.1055566523263 vlimit exceeded for step 337 ; vmax = 179.10975304158276 vlimit exceeded for step 338 ; vmax = 249.79771473472647 vlimit exceeded for step 339 ; vmax = 273.63823160619501 vlimit exceeded for step 340 ; vmax = 168.19093096217247 vlimit exceeded for step 341 ; vmax = 235.21235649752876 vlimit exceeded for step 342 ; vmax = 231.13218587445678 vlimit exceeded for step 343 ; vmax = 383.05893233193456 vlimit exceeded for step 344 ; vmax = 198.8910288656364 vlimit exceeded for step 345 ; vmax = 187.01352410608322 vlimit exceeded for step 346 ; vmax = 253.49290519440564 vlimit exceeded for step 347 ; vmax = 276.36301077821702 vlimit exceeded for step 348 ; vmax = 255.4422457144621 vlimit exceeded for step 349 ; vmax = 287.31325346423608 vlimit exceeded for step 350 ; vmax = 372.61010449053362 vlimit exceeded for step 351 ; vmax = 294.04718789733431 vlimit exceeded for step 352 ; vmax = 259.64073534512005 vlimit exceeded for step 353 ; vmax = 181.51122196081835 vlimit exceeded for step 354 ; vmax = 204.59547875907569 vlimit exceeded for step 355 ; vmax = 235.81062791674626 vlimit exceeded for step 356 ; vmax = 655.48782094412513 vlimit exceeded for step 357 ; vmax = 230.13633916982073 vlimit exceeded for step 358 ; vmax = 312.31243024466943 vlimit exceeded for step 359 ; vmax = 313.36916840187683 vlimit exceeded for step 360 ; vmax = 282.89895181276881 vlimit exceeded for step 361 ; vmax = 185.1373545259323 vlimit exceeded for step 362 ; vmax = 270.511443804664 vlimit exceeded for step 363 ; vmax = 327.20617067639034 vlimit exceeded for step 364 ; vmax = 242.53979633228289 vlimit exceeded for step 365 ; vmax = 239.44099349994022 vlimit exceeded for step 366 ; vmax = 170.76009181016818 vlimit exceeded for step 367 ; vmax = 217.34596066559254 vlimit exceeded for step 368 ; vmax = 273.33285574013172 vlimit exceeded for step 369 ; vmax = 211.49390883356168 vlimit exceeded for step 370 ; vmax = 248.58605722497333 vlimit exceeded for step 371 ; vmax = 224.79862171388879 vlimit exceeded for step 372 ; vmax = 207.0586985774965 vlimit exceeded for step 373 ; vmax = 276.74329509220991 vlimit exceeded for step 374 ; vmax = 169.62213398692026 vlimit exceeded for step 375 ; vmax = 255.38272851633627 vlimit exceeded for step 376 ; vmax = 233.68424167555366 vlimit exceeded for step 377 ; vmax = 252.90341008798057 vlimit exceeded for step 378 ; vmax = 238.26114972694251 vlimit exceeded for step 379 ; vmax = 210.46378315660044 vlimit exceeded for step 380 ; vmax = 194.8125714428935 vlimit exceeded for step 381 ; vmax = 215.46503339744797 vlimit exceeded for step 382 ; vmax = 250.19680500747518 vlimit exceeded for step 383 ; vmax = 210.90648331776592 vlimit exceeded for step 384 ; vmax = 233.92976415614805 vlimit exceeded for step 385 ; vmax = 228.78417203968863 vlimit exceeded for step 386 ; vmax = 284.92692758486618 vlimit exceeded for step 387 ; vmax = 262.01405157274417 vlimit exceeded for step 388 ; vmax = 263.73012142193369 vlimit exceeded for step 389 ; vmax = 224.45470255340064 vlimit exceeded for step 390 ; vmax = 258.22995449587074 vlimit exceeded for step 391 ; vmax = 184.87653396066165 vlimit exceeded for step 392 ; vmax = 263.23774082522198 vlimit exceeded for step 393 ; vmax = 288.10820413256852 vlimit exceeded for step 394 ; vmax = 169.49237627990814 vlimit exceeded for step 395 ; vmax = 268.93653534474726 vlimit exceeded for step 396 ; vmax = 188.92634340536554 vlimit exceeded for step 397 ; vmax = 188.96368705225828 vlimit exceeded for step 398 ; vmax = 199.06566019592645 vlimit exceeded for step 399 ; vmax = 267.35461142999031 NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 483.30 PRESS = 0.0 Etot = 571.1648 EKtot = 5848.8468 EPtot = -5277.6821 BOND = 5407.8163 ANGLE = 86.0667 DIHED = 118.3429 1-4 NB = 52.4031 1-4 EEL = 0.0000 VDWAALS = 2209.9231 EELEC = -13212.1637 EHBOND = 0.0000 RESTRAINT = 59.9295 EAMBER (non-restraint) = -5337.6116 ------------------------------------------------------------------------------ vlimit exceeded for step 400 ; vmax = 195.28515816674857 vlimit exceeded for step 401 ; vmax = 182.26418079764233 vlimit exceeded for step 402 ; vmax = 286.51188871394641 vlimit exceeded for step 403 ; vmax = 243.40325980352412 vlimit exceeded for step 404 ; vmax = 291.05523539505202 vlimit exceeded for step 405 ; vmax = 249.39721893657781 vlimit exceeded for step 406 ; vmax = 209.66613042858896 vlimit exceeded for step 407 ; vmax = 320.32473623654784 vlimit exceeded for step 408 ; vmax = 287.91466652848669 vlimit exceeded for step 409 ; vmax = 204.81753008016184 vlimit exceeded for step 410 ; vmax = 281.50438645230173 vlimit exceeded for step 411 ; vmax = 215.51876104280697 vlimit exceeded for step 412 ; vmax = 244.00727168499208 vlimit exceeded for step 413 ; vmax = 187.72601095239008 vlimit exceeded for step 414 ; vmax = 341.28870503080725 vlimit exceeded for step 415 ; vmax = 210.29935395770701 vlimit exceeded for step 416 ; vmax = 248.15905403006087 vlimit exceeded for step 417 ; vmax = 218.63839614814304 vlimit exceeded for step 418 ; vmax = 202.92072059870381 vlimit exceeded for step 419 ; vmax = 233.63645128547296 vlimit exceeded for step 420 ; vmax = 243.75786875135603 vlimit exceeded for step 421 ; vmax = 234.20689219910545 vlimit exceeded for step 422 ; vmax = 232.15563848484317 vlimit exceeded for step 423 ; vmax = 193.65907868402758 vlimit exceeded for step 424 ; vmax = 172.97066690346256 vlimit exceeded for step 425 ; vmax = 293.35204299089008 vlimit exceeded for step 426 ; vmax = 192.61101085843268 vlimit exceeded for step 427 ; vmax = 295.03169115178747 vlimit exceeded for step 428 ; vmax = 224.90627419782092 vlimit exceeded for step 429 ; vmax = 239.06881267966156 vlimit exceeded for step 430 ; vmax = 165.5806411052389 vlimit exceeded for step 431 ; vmax = 244.28530704582113 vlimit exceeded for step 432 ; vmax = 298.50602017507032 vlimit exceeded for step 433 ; vmax = 159.76677102988816 vlimit exceeded for step 434 ; vmax = 296.76699668922572 vlimit exceeded for step 435 ; vmax = 239.74404355461633 vlimit exceeded for step 436 ; vmax = 190.77458402450785 vlimit exceeded for step 437 ; vmax = 338.46153460815884 vlimit exceeded for step 438 ; vmax = 232.85088462589144 vlimit exceeded for step 439 ; vmax = 304.27254029974523 vlimit exceeded for step 440 ; vmax = 260.63266837251342 vlimit exceeded for step 441 ; vmax = 352.08574236532428 vlimit exceeded for step 442 ; vmax = 227.53057381930543 vlimit exceeded for step 443 ; vmax = 261.14374460708967 vlimit exceeded for step 444 ; vmax = 263.62339972137971 vlimit exceeded for step 445 ; vmax = 247.5165564841692 vlimit exceeded for step 446 ; vmax = 276.41306119263129 vlimit exceeded for step 447 ; vmax = 222.67817032888357 vlimit exceeded for step 448 ; vmax = 328.17343155184795 vlimit exceeded for step 449 ; vmax = 309.06886906673708 vlimit exceeded for step 450 ; vmax = 284.65067553376161 vlimit exceeded for step 451 ; vmax = 176.86436860589231 Frac coord min, max: -7.82869243640427117E-4, 0.71284668318106248 The system has extended beyond the extent of the virtual box. Restarting sander will recalculate a new virtual box with 30 Angstroms extra on each side, if there is a restart file for this configuration. SANDER BOMB in subroutine Routine: map_coords (ew_force.f) Atom out of bounds. If a restart has been written, restarting should resolve the error