------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/04/2008 at 12:13:22 [-O]verwriting output File Assignments: | MDIN: dmd1.in | MDOUT: dmd1.out |INPCRD: dmin2.rst | PARM: dimerwat.top |RESTRT: dmd1.rst | REFC: dmin2.rst | MDVEL: mdvel | MDEN: mden | MDCRD: dmd1.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 = 0.0, temp0 = 300.0 nstlim = 20000, dt = 0.001, cut = 10.0 / Keep the solute fixed with weak restraints 0.5 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 = 0.00000, 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 0.50000 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) = 0.00 PRESS = 0.0 Etot = -16242.8756 EKtot = 0.0000 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 2 ; vmax = 53.592865070334867 vlimit exceeded for step 3 ; vmax = 193.0030492870263 vlimit exceeded for step 4 ; vmax = 239.26290686611208 vlimit exceeded for step 5 ; vmax = 579.82057696995878 vlimit exceeded for step 6 ; vmax = 308.86812017401832 vlimit exceeded for step 7 ; vmax = 336.43170856076375 vlimit exceeded for step 8 ; vmax = 278.02911552303698 vlimit exceeded for step 9 ; vmax = 335.71459333467601 vlimit exceeded for step 10 ; vmax = 273.16546981003205 vlimit exceeded for step 11 ; vmax = 223.33047077078669 vlimit exceeded for step 12 ; vmax = 199.23255007748222 vlimit exceeded for step 13 ; vmax = 293.88593472377909 vlimit exceeded for step 14 ; vmax = 177.91206843621214 vlimit exceeded for step 15 ; vmax = 594.3517549517137 vlimit exceeded for step 16 ; vmax = 303.37228991986439 vlimit exceeded for step 17 ; vmax = 399.22093556332817 vlimit exceeded for step 18 ; vmax = 232.69205101594019 vlimit exceeded for step 19 ; vmax = 330.56004195596665 vlimit exceeded for step 20 ; vmax = 493.99344018358209 vlimit exceeded for step 21 ; vmax = 343.09289328247064 vlimit exceeded for step 22 ; vmax = 452.52776892834754 vlimit exceeded for step 23 ; vmax = 406.42912341042552 vlimit exceeded for step 24 ; vmax = 243.00468003064748 vlimit exceeded for step 25 ; vmax = 826.95462159641863 vlimit exceeded for step 26 ; vmax = 377.28334825049541 vlimit exceeded for step 27 ; vmax = 639.49245134631303 vlimit exceeded for step 28 ; vmax = 930.99633996470129 vlimit exceeded for step 29 ; vmax = 491.93581953321831 vlimit exceeded for step 30 ; vmax = 458.5396486372984 vlimit exceeded for step 31 ; vmax = 215.97553589984716 vlimit exceeded for step 32 ; vmax = 364.39442225480775 vlimit exceeded for step 33 ; vmax = 230.35088984743177 vlimit exceeded for step 34 ; vmax = 179.1517286784086 vlimit exceeded for step 35 ; vmax = 260.98589185711654 vlimit exceeded for step 36 ; vmax = 293.55344925662587 vlimit exceeded for step 37 ; vmax = 446.66610842550341 vlimit exceeded for step 38 ; vmax = 203.49304904634914 vlimit exceeded for step 39 ; vmax = 225.31420184035042 vlimit exceeded for step 40 ; vmax = 328.90997466539932 vlimit exceeded for step 41 ; vmax = 236.07324887214233 vlimit exceeded for step 42 ; vmax = 329.14056280488086 vlimit exceeded for step 43 ; vmax = 251.83976530889271 vlimit exceeded for step 44 ; vmax = 222.70634800875433 vlimit exceeded for step 45 ; vmax = 238.41884851939773 vlimit exceeded for step 46 ; vmax = 219.15878604972701 vlimit exceeded for step 47 ; vmax = 227.42628937704464 vlimit exceeded for step 48 ; vmax = 311.31346447990228 vlimit exceeded for step 49 ; vmax = 315.25119698193049 vlimit exceeded for step 50 ; vmax = 226.85917555696497 vlimit exceeded for step 51 ; vmax = 251.76526775764168 vlimit exceeded for step 52 ; vmax = 474.98570094152097 vlimit exceeded for step 53 ; vmax = 241.96414101621897 vlimit exceeded for step 54 ; vmax = 512.68714241376745 vlimit exceeded for step 55 ; vmax = 244.69703368705839 vlimit exceeded for step 56 ; vmax = 258.34315792004594 vlimit exceeded for step 57 ; vmax = 198.14698400014265 vlimit exceeded for step 58 ; vmax = 5564.420905797936 vlimit exceeded for step 59 ; vmax = 235.79176298087651 vlimit exceeded for step 60 ; vmax = 2569.6390564394032 vlimit exceeded for step 61 ; vmax = 208.21734081241743 vlimit exceeded for step 62 ; vmax = 2589.3198695484593 vlimit exceeded for step 63 ; vmax = 264.21804242779217 vlimit exceeded for step 64 ; vmax = 257.13763855313294 vlimit exceeded for step 65 ; vmax = 257.68205681828363 vlimit exceeded for step 66 ; vmax = 430.16909397976872 vlimit exceeded for step 67 ; vmax = 233.20969905478361 vlimit exceeded for step 68 ; vmax = 312.54289706054362 vlimit exceeded for step 69 ; vmax = 181.06446894423982 vlimit exceeded for step 70 ; vmax = 312.24570774856915 vlimit exceeded for step 71 ; vmax = 201.18562222268534 vlimit exceeded for step 72 ; vmax = 254.99674692765208 vlimit exceeded for step 73 ; vmax = 239.80371223794847 vlimit exceeded for step 74 ; vmax = 259.49477014582254 vlimit exceeded for step 75 ; vmax = 591.64063172462068 vlimit exceeded for step 76 ; vmax = 240.54385389285295 vlimit exceeded for step 77 ; vmax = 260.80490884791942 vlimit exceeded for step 78 ; vmax = 367.75861667684558 vlimit exceeded for step 79 ; vmax = 583.49781336519652 vlimit exceeded for step 80 ; vmax = 220.81969207334348 vlimit exceeded for step 81 ; vmax = 206.59839124266409 vlimit exceeded for step 82 ; vmax = 194.36223589582093 vlimit exceeded for step 83 ; vmax = 246.03105906506676 vlimit exceeded for step 84 ; vmax = 281.88298012586131 vlimit exceeded for step 85 ; vmax = 963.55607012816063 vlimit exceeded for step 86 ; vmax = 295.76631034526065 vlimit exceeded for step 87 ; vmax = 199.67239998237204 vlimit exceeded for step 88 ; vmax = 339.4161165741013 vlimit exceeded for step 89 ; vmax = 209.94120848154381 vlimit exceeded for step 90 ; vmax = 667.29789653598232 vlimit exceeded for step 91 ; vmax = 250.69134835878563 vlimit exceeded for step 92 ; vmax = 270.06198675730678 vlimit exceeded for step 93 ; vmax = 264.70670603971661 vlimit exceeded for step 94 ; vmax = 205.43668781622068 vlimit exceeded for step 95 ; vmax = 248.5320955973074 vlimit exceeded for step 96 ; vmax = 211.61807723888711 vlimit exceeded for step 97 ; vmax = 198.87927184724015 vlimit exceeded for step 98 ; vmax = 234.43168384746613 vlimit exceeded for step 99 ; vmax = 247.52813816165624 NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 223.00 PRESS = 0.0 Etot = -2297.9011 EKtot = 2698.7749 EPtot = -4996.6760 BOND = 4369.9577 ANGLE = 20.9889 DIHED = 111.4433 1-4 NB = 48.5825 1-4 EEL = 0.0000 VDWAALS = 2797.4162 EELEC = -12345.6584 EHBOND = 0.0000 RESTRAINT = 0.5938 EAMBER (non-restraint) = -4997.2698 ------------------------------------------------------------------------------ vlimit exceeded for step 100 ; vmax = 247.16649080938839 vlimit exceeded for step 101 ; vmax = 215.1608522590173 vlimit exceeded for step 102 ; vmax = 338.15594376611517 vlimit exceeded for step 103 ; vmax = 216.85039886157625 vlimit exceeded for step 104 ; vmax = 242.50731690711777 vlimit exceeded for step 105 ; vmax = 194.25619059801002 vlimit exceeded for step 106 ; vmax = 251.26954574892613 vlimit exceeded for step 107 ; vmax = 242.01224895847065 vlimit exceeded for step 108 ; vmax = 281.38444510590853 vlimit exceeded for step 109 ; vmax = 234.77856446649815 vlimit exceeded for step 110 ; vmax = 280.62433926809319 vlimit exceeded for step 111 ; vmax = 210.65728900248661 vlimit exceeded for step 112 ; vmax = 319.00866101295321 vlimit exceeded for step 113 ; vmax = 203.64891239097625 vlimit exceeded for step 114 ; vmax = 237.56340439460826 vlimit exceeded for step 115 ; vmax = 578.21961883263145 vlimit exceeded for step 116 ; vmax = 197.868264487853 vlimit exceeded for step 117 ; vmax = 204.35655112922385 vlimit exceeded for step 118 ; vmax = 250.26431300231181 vlimit exceeded for step 119 ; vmax = 257.38663918109717 vlimit exceeded for step 120 ; vmax = 337.83178807172828 vlimit exceeded for step 121 ; vmax = 255.31109055415851 vlimit exceeded for step 122 ; vmax = 7263.5203857613078 vlimit exceeded for step 123 ; vmax = 543.05826670887666 vlimit exceeded for step 124 ; vmax = 252.8945381433484 vlimit exceeded for step 125 ; vmax = 334.61983539190896 vlimit exceeded for step 126 ; vmax = 216.66127186020825 vlimit exceeded for step 127 ; vmax = 229.57117245751803 vlimit exceeded for step 128 ; vmax = 307.95501660693009 vlimit exceeded for step 129 ; vmax = 222.82368650211231 vlimit exceeded for step 130 ; vmax = 182.27442786996289 vlimit exceeded for step 131 ; vmax = 276.48196531489418 vlimit exceeded for step 132 ; vmax = 307.34791139687508 vlimit exceeded for step 133 ; vmax = 224.44715031026408 vlimit exceeded for step 134 ; vmax = 222.62591435989657 vlimit exceeded for step 135 ; vmax = 217.08462858335125 vlimit exceeded for step 136 ; vmax = 324.03731266113647 vlimit exceeded for step 137 ; vmax = 200.18903529507651 vlimit exceeded for step 138 ; vmax = 210.85786053728842 vlimit exceeded for step 139 ; vmax = 190.00060550626949 vlimit exceeded for step 140 ; vmax = 595.49333819354092 vlimit exceeded for step 141 ; vmax = 188.50258810745981 vlimit exceeded for step 142 ; vmax = 169.84969293001731 vlimit exceeded for step 143 ; vmax = 235.91276426502472 vlimit exceeded for step 144 ; vmax = 235.25443239082733 vlimit exceeded for step 145 ; vmax = 353.26450257715425 vlimit exceeded for step 146 ; vmax = 189.97170483144825 vlimit exceeded for step 147 ; vmax = 263.24693007734373 vlimit exceeded for step 148 ; vmax = 228.87372956662006 vlimit exceeded for step 149 ; vmax = 226.14466247188955 vlimit exceeded for step 150 ; vmax = 212.55113870964021 vlimit exceeded for step 151 ; vmax = 201.30769437299486 vlimit exceeded for step 152 ; vmax = 224.79163543784691 vlimit exceeded for step 153 ; vmax = 228.64170580650352 vlimit exceeded for step 154 ; vmax = 212.59742649394047 vlimit exceeded for step 155 ; vmax = 288.79223597814917 vlimit exceeded for step 156 ; vmax = 255.47005132975445 vlimit exceeded for step 157 ; vmax = 263.13180238583504 vlimit exceeded for step 158 ; vmax = 190.20842614345304 vlimit exceeded for step 159 ; vmax = 229.15603025220159 vlimit exceeded for step 160 ; vmax = 269.03509242757934 vlimit exceeded for step 161 ; vmax = 211.30057157643239 vlimit exceeded for step 162 ; vmax = 246.00651046869226 vlimit exceeded for step 163 ; vmax = 256.93351119291322 vlimit exceeded for step 164 ; vmax = 237.73258577636861 vlimit exceeded for step 165 ; vmax = 257.45597578551013 vlimit exceeded for step 166 ; vmax = 260.6402124476067 vlimit exceeded for step 167 ; vmax = 181.70996685246189 vlimit exceeded for step 168 ; vmax = 319.52212014257805 vlimit exceeded for step 169 ; vmax = 163.23787700729918 vlimit exceeded for step 170 ; vmax = 250.59460033359554 vlimit exceeded for step 171 ; vmax = 249.81499637330921 vlimit exceeded for step 172 ; vmax = 197.40394694833097 vlimit exceeded for step 173 ; vmax = 244.0084288415982 vlimit exceeded for step 174 ; vmax = 219.60444379803786 vlimit exceeded for step 175 ; vmax = 234.13847185718413 vlimit exceeded for step 176 ; vmax = 193.62889983744398 vlimit exceeded for step 177 ; vmax = 278.03167118329367 vlimit exceeded for step 178 ; vmax = 1465.1794352822183 vlimit exceeded for step 179 ; vmax = 230.73286520060242 vlimit exceeded for step 180 ; vmax = 340.43521762057685 vlimit exceeded for step 181 ; vmax = 182.09001585781149 vlimit exceeded for step 182 ; vmax = 204.21964191060832 vlimit exceeded for step 183 ; vmax = 196.03278307129298 vlimit exceeded for step 184 ; vmax = 242.0076822647282 vlimit exceeded for step 185 ; vmax = 174.75847695581629 vlimit exceeded for step 186 ; vmax = 295.91367762546827 vlimit exceeded for step 187 ; vmax = 194.63838858150143 vlimit exceeded for step 188 ; vmax = 200.53042211041617 vlimit exceeded for step 189 ; vmax = 177.15298146002419 vlimit exceeded for step 190 ; vmax = 291.11125305778751 vlimit exceeded for step 191 ; vmax = 173.83880935451501 vlimit exceeded for step 192 ; vmax = 331.89062870157733 vlimit exceeded for step 193 ; vmax = 310.57100823295781 vlimit exceeded for step 194 ; vmax = 247.914545618457 vlimit exceeded for step 195 ; vmax = 261.66078679598638 vlimit exceeded for step 196 ; vmax = 241.01123185966827 vlimit exceeded for step 197 ; vmax = 285.17950029021341 vlimit exceeded for step 198 ; vmax = 275.79667971866269 vlimit exceeded for step 199 ; vmax = 303.69336462414572 NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 294.39 PRESS = 0.0 Etot = -706.9377 EKtot = 3562.7477 EPtot = -4269.6854 BOND = 4630.0021 ANGLE = 43.0640 DIHED = 112.9113 1-4 NB = 59.3979 1-4 EEL = 0.0000 VDWAALS = 2688.0946 EELEC = -11809.5104 EHBOND = 0.0000 RESTRAINT = 6.3553 EAMBER (non-restraint) = -4276.0406 ------------------------------------------------------------------------------ vlimit exceeded for step 200 ; vmax = 233.83819476206244 vlimit exceeded for step 201 ; vmax = 216.71331314836178 vlimit exceeded for step 202 ; vmax = 284.96515470782788 vlimit exceeded for step 203 ; vmax = 228.18106984061944 vlimit exceeded for step 204 ; vmax = 223.51867446282498 vlimit exceeded for step 205 ; vmax = 233.37652028809345 vlimit exceeded for step 206 ; vmax = 225.39710593287398 vlimit exceeded for step 207 ; vmax = 235.04865548021402 vlimit exceeded for step 208 ; vmax = 241.2314467628614 vlimit exceeded for step 209 ; vmax = 219.56564917822246 vlimit exceeded for step 210 ; vmax = 175.49549103197 vlimit exceeded for step 211 ; vmax = 230.98344178170279 vlimit exceeded for step 212 ; vmax = 2119.0330638197402 vlimit exceeded for step 213 ; vmax = 234.73072952228307 vlimit exceeded for step 214 ; vmax = 381.88425776482768 vlimit exceeded for step 215 ; vmax = 441.733717585558 vlimit exceeded for step 216 ; vmax = 260.27377549331931 vlimit exceeded for step 217 ; vmax = 272.84891166056997 vlimit exceeded for step 218 ; vmax = 295.29597004168988 vlimit exceeded for step 219 ; vmax = 221.23376806658169 vlimit exceeded for step 220 ; vmax = 221.01106532562309 vlimit exceeded for step 221 ; vmax = 203.32233932253206 vlimit exceeded for step 222 ; vmax = 198.10292876299451 vlimit exceeded for step 223 ; vmax = 195.98696203113408 vlimit exceeded for step 224 ; vmax = 221.98832368193814 vlimit exceeded for step 225 ; vmax = 443.08022338102251 vlimit exceeded for step 226 ; vmax = 305.79658408588682 vlimit exceeded for step 227 ; vmax = 431.48185777059882 vlimit exceeded for step 228 ; vmax = 305.29941435279238 vlimit exceeded for step 229 ; vmax = 224.80260604824292 vlimit exceeded for step 230 ; vmax = 210.94825911168022 vlimit exceeded for step 231 ; vmax = 263.27249665007707 vlimit exceeded for step 232 ; vmax = 346.50887988016166 vlimit exceeded for step 233 ; vmax = 260.97899362364728 vlimit exceeded for step 234 ; vmax = 258.02067335816974 vlimit exceeded for step 235 ; vmax = 306.8865913583889 vlimit exceeded for step 236 ; vmax = 204.7237429585403 vlimit exceeded for step 237 ; vmax = 477.26314230108301 vlimit exceeded for step 238 ; vmax = 319.08515469509945 vlimit exceeded for step 239 ; vmax = 272.01462239419317 vlimit exceeded for step 240 ; vmax = 234.71493326830853 vlimit exceeded for step 241 ; vmax = 461.05847396561728 vlimit exceeded for step 242 ; vmax = 258.98790745127945 vlimit exceeded for step 243 ; vmax = 186.96632256449462 vlimit exceeded for step 244 ; vmax = 263.46168563134916 vlimit exceeded for step 245 ; vmax = 357.56710136784244 vlimit exceeded for step 246 ; vmax = 254.10740207070194 vlimit exceeded for step 247 ; vmax = 329.37695743449854 vlimit exceeded for step 248 ; vmax = 221.34506537362674 vlimit exceeded for step 249 ; vmax = 250.16387982698291 vlimit exceeded for step 250 ; vmax = 203.03165471194831 vlimit exceeded for step 251 ; vmax = 212.19457236224781 vlimit exceeded for step 252 ; vmax = 242.1201457381778 vlimit exceeded for step 253 ; vmax = 237.98908415869738 vlimit exceeded for step 254 ; vmax = 280.03585714712682 vlimit exceeded for step 255 ; vmax = 221.00682621059238 vlimit exceeded for step 256 ; vmax = 230.43599940119432 vlimit exceeded for step 257 ; vmax = 222.56581929585715 vlimit exceeded for step 258 ; vmax = 244.84843065789758 vlimit exceeded for step 259 ; vmax = 351.68131553092519 vlimit exceeded for step 260 ; vmax = 229.16889167267479 vlimit exceeded for step 261 ; vmax = 262.6519578497539 vlimit exceeded for step 262 ; vmax = 291.1734533343332 vlimit exceeded for step 263 ; vmax = 290.46671679284952 vlimit exceeded for step 264 ; vmax = 221.89922352614474 vlimit exceeded for step 265 ; vmax = 174.96722681530449 vlimit exceeded for step 266 ; vmax = 229.36713672345542 vlimit exceeded for step 267 ; vmax = 204.93895398191393 vlimit exceeded for step 268 ; vmax = 202.51072982480702 vlimit exceeded for step 269 ; vmax = 262.6146172576523 vlimit exceeded for step 270 ; vmax = 255.64379755351848 vlimit exceeded for step 271 ; vmax = 223.63463975987631 vlimit exceeded for step 272 ; vmax = 310.04683247270117 vlimit exceeded for step 273 ; vmax = 240.71929556217827 vlimit exceeded for step 274 ; vmax = 355.61295779600539 vlimit exceeded for step 275 ; vmax = 260.27516587093714 vlimit exceeded for step 276 ; vmax = 241.23879173400113 vlimit exceeded for step 277 ; vmax = 255.96667255353444 vlimit exceeded for step 278 ; vmax = 232.86562009007852 vlimit exceeded for step 279 ; vmax = 195.90952622721647 vlimit exceeded for step 280 ; vmax = 192.66676010864319 vlimit exceeded for step 281 ; vmax = 313.94335035317499 vlimit exceeded for step 282 ; vmax = 438.86230042854044 vlimit exceeded for step 283 ; vmax = 234.68104138894742 vlimit exceeded for step 284 ; vmax = 339.32838130394049 vlimit exceeded for step 285 ; vmax = 230.76753548556323 vlimit exceeded for step 286 ; vmax = 282.07514622719924 vlimit exceeded for step 287 ; vmax = 241.76001653011906 vlimit exceeded for step 288 ; vmax = 263.09393373554383 vlimit exceeded for step 289 ; vmax = 352.703780640388 vlimit exceeded for step 290 ; vmax = 175.49967282034072 vlimit exceeded for step 291 ; vmax = 265.07179610721903 vlimit exceeded for step 292 ; vmax = 776.46731950202297 vlimit exceeded for step 293 ; vmax = 287.41663117711221 vlimit exceeded for step 294 ; vmax = 265.33575712657353 vlimit exceeded for step 295 ; vmax = 314.00637847302949 vlimit exceeded for step 296 ; vmax = 217.60893148734718 vlimit exceeded for step 297 ; vmax = 237.92671658859084 vlimit exceeded for step 298 ; vmax = 191.85266385323365 vlimit exceeded for step 299 ; vmax = 279.63563922845725 NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 351.53 PRESS = 0.0 Etot = -692.5249 EKtot = 4254.1609 EPtot = -4946.6858 BOND = 4874.8049 ANGLE = 134.0456 DIHED = 116.1389 1-4 NB = 90.3368 1-4 EEL = 0.0000 VDWAALS = 2646.9445 EELEC = -12846.7128 EHBOND = 0.0000 RESTRAINT = 37.7563 EAMBER (non-restraint) = -4984.4421 ------------------------------------------------------------------------------ vlimit exceeded for step 300 ; vmax = 271.49207355980889 vlimit exceeded for step 301 ; vmax = 207.74712216927364 vlimit exceeded for step 302 ; vmax = 271.74577334745379 vlimit exceeded for step 303 ; vmax = 154.73162560032165 vlimit exceeded for step 304 ; vmax = 191.93631827163082 vlimit exceeded for step 305 ; vmax = 268.55465353942679 vlimit exceeded for step 306 ; vmax = 286.86081480941755 vlimit exceeded for step 307 ; vmax = 230.74851350638218 vlimit exceeded for step 308 ; vmax = 177.18836668868133 vlimit exceeded for step 309 ; vmax = 256.16761778663209 vlimit exceeded for step 310 ; vmax = 214.1865646667103 vlimit exceeded for step 311 ; vmax = 298.12826391458208 vlimit exceeded for step 312 ; vmax = 180.63156723258663 vlimit exceeded for step 313 ; vmax = 248.64451372280141 vlimit exceeded for step 314 ; vmax = 283.39833560950495 vlimit exceeded for step 315 ; vmax = 228.9841037181076 vlimit exceeded for step 316 ; vmax = 239.90710961864693 vlimit exceeded for step 317 ; vmax = 219.59126648950675 vlimit exceeded for step 318 ; vmax = 373.78806625528148 vlimit exceeded for step 319 ; vmax = 248.50164435173849 vlimit exceeded for step 320 ; vmax = 176.22148484714819 vlimit exceeded for step 321 ; vmax = 245.28482218923412 vlimit exceeded for step 322 ; vmax = 245.7928690701724 vlimit exceeded for step 323 ; vmax = 192.39368170750217 vlimit exceeded for step 324 ; vmax = 185.90154844122785 vlimit exceeded for step 325 ; vmax = 257.20133640037255 vlimit exceeded for step 326 ; vmax = 261.45687249472405 vlimit exceeded for step 327 ; vmax = 231.62888870218219 vlimit exceeded for step 328 ; vmax = 240.47880872368299 vlimit exceeded for step 329 ; vmax = 178.39654130738279 vlimit exceeded for step 330 ; vmax = 210.26633382032406 vlimit exceeded for step 331 ; vmax = 192.67521976924198 vlimit exceeded for step 332 ; vmax = 302.11921600356885 vlimit exceeded for step 333 ; vmax = 282.91842814504952 vlimit exceeded for step 334 ; vmax = 211.54859837711646 vlimit exceeded for step 335 ; vmax = 180.11474878402129 vlimit exceeded for step 336 ; vmax = 208.30135598697058 vlimit exceeded for step 337 ; vmax = 232.08306470615179 vlimit exceeded for step 338 ; vmax = 183.45440643853465 vlimit exceeded for step 339 ; vmax = 219.29506110509215 vlimit exceeded for step 340 ; vmax = 236.62935098963442 vlimit exceeded for step 341 ; vmax = 565.92432681948924 vlimit exceeded for step 342 ; vmax = 208.60073019605423 vlimit exceeded for step 343 ; vmax = 238.06980336346948 vlimit exceeded for step 344 ; vmax = 267.28988078097666 vlimit exceeded for step 345 ; vmax = 179.76120351358435 vlimit exceeded for step 346 ; vmax = 170.24529088856542 vlimit exceeded for step 347 ; vmax = 214.54799221050294 vlimit exceeded for step 348 ; vmax = 254.56517616964197 vlimit exceeded for step 349 ; vmax = 289.23457857553797 vlimit exceeded for step 350 ; vmax = 130.64040641553635 vlimit exceeded for step 351 ; vmax = 244.48438311156576 vlimit exceeded for step 352 ; vmax = 216.78876065070185 vlimit exceeded for step 353 ; vmax = 251.54584370136314 vlimit exceeded for step 354 ; vmax = 199.05328178132504 vlimit exceeded for step 355 ; vmax = 175.62567817376512 vlimit exceeded for step 356 ; vmax = 212.46464035894513 vlimit exceeded for step 357 ; vmax = 234.4166938775596 vlimit exceeded for step 358 ; vmax = 167.00317724751847 vlimit exceeded for step 359 ; vmax = 227.15897647588633 vlimit exceeded for step 360 ; vmax = 286.09911027734904 vlimit exceeded for step 361 ; vmax = 216.55793929209904 vlimit exceeded for step 362 ; vmax = 275.13951512417395 vlimit exceeded for step 363 ; vmax = 281.16710849825273 vlimit exceeded for step 364 ; vmax = 273.89427804810225 vlimit exceeded for step 365 ; vmax = 207.82794101567546 vlimit exceeded for step 366 ; vmax = 198.60665625451398 vlimit exceeded for step 367 ; vmax = 224.86758557953186 vlimit exceeded for step 368 ; vmax = 207.23737657286614 vlimit exceeded for step 369 ; vmax = 164.63345081889329 vlimit exceeded for step 370 ; vmax = 193.12899066542332 vlimit exceeded for step 371 ; vmax = 198.10780769814284 vlimit exceeded for step 372 ; vmax = 352.67243341482134 vlimit exceeded for step 373 ; vmax = 234.86806409355896 vlimit exceeded for step 374 ; vmax = 193.60337935266222 vlimit exceeded for step 375 ; vmax = 208.24915988755006 vlimit exceeded for step 376 ; vmax = 222.7989715530027 vlimit exceeded for step 377 ; vmax = 219.89080329138778 vlimit exceeded for step 378 ; vmax = 231.86842513964388 vlimit exceeded for step 379 ; vmax = 248.55767989962845 vlimit exceeded for step 380 ; vmax = 242.14207767897301 vlimit exceeded for step 381 ; vmax = 283.9604639245469 vlimit exceeded for step 382 ; vmax = 290.07514876142818 vlimit exceeded for step 383 ; vmax = 214.45138594661427 vlimit exceeded for step 384 ; vmax = 188.45492258348924 vlimit exceeded for step 385 ; vmax = 320.93554999200336 vlimit exceeded for step 386 ; vmax = 193.55635729806991 vlimit exceeded for step 387 ; vmax = 265.89136498724162 vlimit exceeded for step 388 ; vmax = 251.64002399593974 vlimit exceeded for step 389 ; vmax = 201.23820323339194 vlimit exceeded for step 390 ; vmax = 212.09408420224329 vlimit exceeded for step 391 ; vmax = 254.11893309221392 vlimit exceeded for step 392 ; vmax = 255.19254927598828 vlimit exceeded for step 393 ; vmax = 236.21683925876306 vlimit exceeded for step 394 ; vmax = 250.32327923119325 vlimit exceeded for step 395 ; vmax = 211.7264453370835 vlimit exceeded for step 396 ; vmax = 226.34039627484529 vlimit exceeded for step 397 ; vmax = 240.32375245490255 vlimit exceeded for step 398 ; vmax = 266.28341046777422 vlimit exceeded for step 399 ; vmax = 280.76701861590522 NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 379.32 PRESS = 0.0 Etot = -1176.8989 EKtot = 4590.5267 EPtot = -5767.4256 BOND = 4902.1904 ANGLE = 92.3383 DIHED = 126.1454 1-4 NB = 53.0439 1-4 EEL = 0.0000 VDWAALS = 2415.5182 EELEC = -13422.6423 EHBOND = 0.0000 RESTRAINT = 65.9805 EAMBER (non-restraint) = -5833.4061 ------------------------------------------------------------------------------ vlimit exceeded for step 400 ; vmax = 344.38869274736658 vlimit exceeded for step 401 ; vmax = 183.17036978308491 vlimit exceeded for step 402 ; vmax = 272.02259181542468 vlimit exceeded for step 403 ; vmax = 222.04821123980457 vlimit exceeded for step 404 ; vmax = 211.76491966367405 vlimit exceeded for step 405 ; vmax = 299.0003237713899 vlimit exceeded for step 406 ; vmax = 279.16738294029903 vlimit exceeded for step 407 ; vmax = 261.2391447346979 vlimit exceeded for step 408 ; vmax = 226.05279857014068 vlimit exceeded for step 409 ; vmax = 184.70975624566827 vlimit exceeded for step 410 ; vmax = 321.77638875295662 vlimit exceeded for step 411 ; vmax = 278.73740393190047 vlimit exceeded for step 412 ; vmax = 312.53545282909346 vlimit exceeded for step 413 ; vmax = 190.30526100977863 vlimit exceeded for step 414 ; vmax = 239.75744175656465 vlimit exceeded for step 415 ; vmax = 168.22031131838403 vlimit exceeded for step 416 ; vmax = 192.71452560993194 vlimit exceeded for step 417 ; vmax = 362.22040529593414 vlimit exceeded for step 418 ; vmax = 235.77438178421025 vlimit exceeded for step 419 ; vmax = 233.30968123886618 vlimit exceeded for step 420 ; vmax = 255.00203550911539 vlimit exceeded for step 421 ; vmax = 218.67588333867579 vlimit exceeded for step 422 ; vmax = 185.80930728200235 vlimit exceeded for step 423 ; vmax = 198.24884850322124 vlimit exceeded for step 424 ; vmax = 243.74319362527791 vlimit exceeded for step 425 ; vmax = 271.61582506330086 vlimit exceeded for step 426 ; vmax = 192.47597814651232 vlimit exceeded for step 427 ; vmax = 250.18966225243742 vlimit exceeded for step 428 ; vmax = 316.02498943962235 vlimit exceeded for step 429 ; vmax = 219.10132094566276 vlimit exceeded for step 430 ; vmax = 298.62730120134813 vlimit exceeded for step 431 ; vmax = 209.14607218414963 vlimit exceeded for step 432 ; vmax = 195.19904989035493 vlimit exceeded for step 433 ; vmax = 270.66237318610808 vlimit exceeded for step 434 ; vmax = 194.10884830322394 vlimit exceeded for step 435 ; vmax = 251.93386915460826 vlimit exceeded for step 436 ; vmax = 229.76066562078259 vlimit exceeded for step 437 ; vmax = 233.95185936539838 vlimit exceeded for step 438 ; vmax = 229.87171985754259 vlimit exceeded for step 439 ; vmax = 326.79698923784662 vlimit exceeded for step 440 ; vmax = 357.31844296287858 vlimit exceeded for step 441 ; vmax = 233.98297910618379 vlimit exceeded for step 442 ; vmax = 289.16738144615744 vlimit exceeded for step 443 ; vmax = 359.18937400446737 vlimit exceeded for step 444 ; vmax = 221.90254806743349 vlimit exceeded for step 445 ; vmax = 242.08213623230463 vlimit exceeded for step 446 ; vmax = 1773.859975884289 vlimit exceeded for step 447 ; vmax = 217.86561028655476 vlimit exceeded for step 448 ; vmax = 1730.8399310254147 vlimit exceeded for step 449 ; vmax = 232.60420910202168 vlimit exceeded for step 450 ; vmax = 955.78274184711438 vlimit exceeded for step 451 ; vmax = 250.98007249684252 vlimit exceeded for step 452 ; vmax = 189.07006460272839 vlimit exceeded for step 453 ; vmax = 247.57058594424549 vlimit exceeded for step 454 ; vmax = 405.92306800939599 vlimit exceeded for step 455 ; vmax = 222.7556533659332 vlimit exceeded for step 456 ; vmax = 265.65280238876966 vlimit exceeded for step 457 ; vmax = 218.17625973440326 vlimit exceeded for step 458 ; vmax = 222.63171489632316 vlimit exceeded for step 459 ; vmax = 280.18550263436384 vlimit exceeded for step 460 ; vmax = 241.02893317253546 vlimit exceeded for step 461 ; vmax = 245.2379006839478 vlimit exceeded for step 462 ; vmax = 209.40367068136044 vlimit exceeded for step 463 ; vmax = 258.7688244847742 vlimit exceeded for step 464 ; vmax = 327.08431343540843 vlimit exceeded for step 465 ; vmax = 245.94338827931739 vlimit exceeded for step 466 ; vmax = 224.28154619538859 vlimit exceeded for step 467 ; vmax = 196.02275415183476 vlimit exceeded for step 468 ; vmax = 212.38899815054558 vlimit exceeded for step 469 ; vmax = 3812.2287069544814 vlimit exceeded for step 470 ; vmax = 260.99971267768285 Frac coord min, max: -7.13960686514676458E-6, 0.70635552688012537 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