6c6 < | Run on 05/24/2006 at 19:02:04 --- > | Run on 05/24/2006 at 19:03:09 38c38 < use_pme=0, eedmeth=5, verbose=3 --- > ischrgd=0, ew_type=0, dsum_tol=0.000001, verbose=3 48a49,52 > > Warning: ischrgd has been retired. > A nonzero net charge due to roundoff error is always neutralized. > 80,81c84,85 < | Size of EEDTABLE = 20918 < | Real memory needed by EEDTABLE = 0 --- > | Size of EEDTABLE = 23680 > | Real memory needed by EEDTABLE = 94720 89c93 < | Real 189592 --- > | Real 284312 95c99 < | Total 13900 kbytes --- > | Total 14640 kbytes 143,144c147,148 < verbose = 3, ew_type = 0, nbflag = 1, use_pme = 0 < vdwmeth = 1, eedmeth = 5, netfrc = 1 --- > verbose = 3, ew_type = 0, nbflag = 1, use_pme = 1 > vdwmeth = 1, eedmeth = 1, netfrc = 1 148,149c152,153 < Cutoff= 8.000 Tol =0.100E-04 < Ewald Coefficient = 0.34864 --- > Cutoff= 8.000 Tol =0.100E-05 > Ewald Coefficient = 0.39467 171,173c175,179 < < eedmeth=5: Using 1/r dielectric < --- > 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 = 0.8987E-11 at 2.875760 191c197 < Evdw = -1803.712443138345 --- > Evdw = -2018.956128965737 196c202 < Iso virial = -583.628765055110 --- > Iso virial = 707.833349909255 204,206c210,212 < MOLECULAR VIRIAL: -.26329481E+03 -.77854695E+02 -.10236662E+03 < MOLECULAR VIRIAL: -.18351763E+03 -.15153066E+03 0.77554394E+02 < MOLECULAR VIRIAL: 0.19336784E+02 0.11898640E+02 -.16880329E+03 --- > MOLECULAR VIRIAL: 0.16719256E+03 -.77854695E+02 -.10236662E+03 > MOLECULAR VIRIAL: -.18351763E+03 0.27895671E+03 0.77554394E+02 > MOLECULAR VIRIAL: 0.19336784E+02 0.11898640E+02 0.26168408E+03 222,224c228,230 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43048737E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43048737E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43048737E+03 230,232c236,238 < Atomic VIRIAL: -.62386489E+04 -.11612617E+03 0.10177982E+03 < Atomic VIRIAL: -.11612617E+03 -.59832318E+04 0.19706483E+03 < Atomic VIRIAL: 0.10177982E+03 0.19706483E+03 -.69862420E+04 --- > Atomic VIRIAL: -.58081615E+04 -.11612617E+03 0.10177982E+03 > Atomic VIRIAL: -.11612617E+03 -.55527444E+04 0.19706483E+03 > Atomic VIRIAL: 0.10177982E+03 0.19706483E+03 -.65557546E+04 235,236c241,242 < NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 506.00 PRESS = 69.5 < Etot = 6821.4049 EKtot = 4342.3146 EPtot = 2479.0904 --- > NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 506.00 PRESS = -47.6 > Etot = 6606.1612 EKtot = 4342.3146 EPtot = 2263.8467 238c244 < 1-4 NB = 1241.0618 1-4 EEL = 0.0000 VDWAALS = -1803.7124 --- > 1-4 NB = 1241.0618 1-4 EEL = 0.0000 VDWAALS = -2018.9561 240c246 < EKCMT = 91.4882 VIRIAL = -291.8144 VOLUME = 255369.1235 --- > EKCMT = 91.4882 VIRIAL = 353.9167 VOLUME = 255369.1235 241a248 > Ewald error estimate: 0.0000E+00 246c253 < Evdw = -1803.712443138345 --- > Evdw = -2018.956128965737 251c258 < Iso virial = -583.628765055110 --- > Iso virial = 707.833349909255 259,261c266,268 < MOLECULAR VIRIAL: -.26329481E+03 -.77854695E+02 -.10236662E+03 < MOLECULAR VIRIAL: -.18351763E+03 -.15153066E+03 0.77554394E+02 < MOLECULAR VIRIAL: 0.19336784E+02 0.11898640E+02 -.16880329E+03 --- > MOLECULAR VIRIAL: 0.16719256E+03 -.77854695E+02 -.10236662E+03 > MOLECULAR VIRIAL: -.18351763E+03 0.27895671E+03 0.77554394E+02 > MOLECULAR VIRIAL: 0.19336784E+02 0.11898640E+02 0.26168408E+03 277,279c284,286 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43048737E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43048737E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43048737E+03 285,287c292,294 < Atomic VIRIAL: -.62386489E+04 -.11612617E+03 0.10177982E+03 < Atomic VIRIAL: -.11612617E+03 -.59832318E+04 0.19706483E+03 < Atomic VIRIAL: 0.10177982E+03 0.19706483E+03 -.69862420E+04 --- > Atomic VIRIAL: -.58081615E+04 -.11612617E+03 0.10177982E+03 > Atomic VIRIAL: -.11612617E+03 -.55527444E+04 0.19706483E+03 > Atomic VIRIAL: 0.10177982E+03 0.19706483E+03 -.65557546E+04 291c298 < Evdw = -1803.474296188751 --- > Evdw = -2018.717494953695 296c303 < Iso virial = -551.133741033876 --- > Iso virial = 739.604258713147 304,306c311,313 < MOLECULAR VIRIAL: -.25592203E+03 -.77200908E+02 -.10291201E+03 < MOLECULAR VIRIAL: -.17912993E+03 -.13029871E+03 0.74791429E+02 < MOLECULAR VIRIAL: 0.95178030E+01 0.37782869E+02 -.16491300E+03 --- > MOLECULAR VIRIAL: 0.17431262E+03 -.77213824E+02 -.10292331E+03 > MOLECULAR VIRIAL: -.17916904E+03 0.29995650E+03 0.74809894E+02 > MOLECULAR VIRIAL: 0.95184203E+01 0.37783829E+02 0.26533514E+03 312,314c319,321 < Direct VIRIAL: 0.43626877E+03 -.60521368E+02 -.32086840E+02 < Direct VIRIAL: -.60521368E+02 0.53214631E+03 0.87198219E+02 < Direct VIRIAL: -.32086840E+02 0.87198219E+02 0.37706712E+03 --- > Direct VIRIAL: 0.43620664E+03 -.60527068E+02 -.32091918E+02 > Direct VIRIAL: -.60527068E+02 0.53208846E+03 0.87196723E+02 > Direct VIRIAL: -.32091918E+02 0.87196723E+02 0.37700285E+03 322,324c329,331 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43048829E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43048829E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43048829E+03 330,332c337,339 < Atomic VIRIAL: -.62978678E+04 -.12799398E+03 0.91921436E+02 < Atomic VIRIAL: -.12799398E+03 -.60087826E+04 0.20333890E+03 < Atomic VIRIAL: 0.91921436E+02 0.20333890E+03 -.70371913E+04 --- > Atomic VIRIAL: -.58674416E+04 -.12799967E+03 0.91916358E+02 > Atomic VIRIAL: -.12799967E+03 -.55783522E+04 0.20333740E+03 > Atomic VIRIAL: 0.91916358E+02 0.20333740E+03 -.66067673E+04 336c343 < Evdw = -1801.534844372788 --- > Evdw = -2016.777612920711 341c348 < Iso virial = -546.388022065511 --- > Iso virial = 743.626985817589 349,351c356,358 < MOLECULAR VIRIAL: -.25777174E+03 -.75990522E+02 -.10449315E+03 < MOLECULAR VIRIAL: -.17437931E+03 -.12020971E+03 0.70860535E+02 < MOLECULAR VIRIAL: 0.14580242E+00 0.62022747E+02 -.16840658E+03 --- > MOLECULAR VIRIAL: 0.17221001E+03 -.76014778E+02 -.10451465E+03 > MOLECULAR VIRIAL: -.17445510E+03 0.30981527E+03 0.70897528E+02 > MOLECULAR VIRIAL: 0.14567532E+00 0.62026154E+02 0.26160171E+03 357,359c364,366 < Direct VIRIAL: 0.42356946E+03 -.60214603E+02 -.33051311E+02 < Direct VIRIAL: -.60214603E+02 0.52867807E+03 0.87518621E+02 < Direct VIRIAL: -.33051311E+02 0.87518621E+02 0.36065840E+03 --- > Direct VIRIAL: 0.42344574E+03 -.60225989E+02 -.33061744E+02 > Direct VIRIAL: -.60225989E+02 0.52856256E+03 0.87515981E+02 > Direct VIRIAL: -.33061744E+02 0.87515981E+02 0.36052979E+03 367,369c374,376 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43048927E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43048927E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43048927E+03 375,377c382,384 < Atomic VIRIAL: -.63791527E+04 -.14002773E+03 0.81294596E+02 < Atomic VIRIAL: -.14002773E+03 -.60591444E+04 0.21017469E+03 < Atomic VIRIAL: 0.81294596E+02 0.21017469E+03 -.71114438E+04 --- > Atomic VIRIAL: -.59487872E+04 -.14003911E+03 0.81284166E+02 > Atomic VIRIAL: -.14003911E+03 -.56287707E+04 0.21017205E+03 > Atomic VIRIAL: 0.81284166E+02 0.21017205E+03 -.66810832E+04 381c388 < Evdw = -1798.440262354581 --- > Evdw = -2013.694134745647 386c393 < Iso virial = -566.065670156219 --- > Iso virial = 723.336489964780 394,396c401,403 < MOLECULAR VIRIAL: -.26860132E+03 -.76025826E+02 -.10646536E+03 < MOLECULAR VIRIAL: -.16922203E+03 -.11926989E+03 0.65885543E+02 < MOLECULAR VIRIAL: -.92716550E+01 0.83232661E+02 -.17819446E+03 --- > MOLECULAR VIRIAL: 0.16115365E+03 -.76077797E+02 -.10647798E+03 > MOLECULAR VIRIAL: -.16937963E+03 0.31055781E+03 0.65909598E+02 > MOLECULAR VIRIAL: -.91882576E+01 0.83189734E+02 0.25162503E+03 402,404c409,411 < Direct VIRIAL: 0.40398486E+03 -.60584668E+02 -.33903146E+02 < Direct VIRIAL: -.60584668E+02 0.51841471E+03 0.87066202E+02 < Direct VIRIAL: -.33903146E+02 0.87066202E+02 0.33955271E+03 --- > Direct VIRIAL: 0.40380488E+03 -.60611323E+02 -.33903626E+02 > Direct VIRIAL: -.60611323E+02 0.51825884E+03 0.87035214E+02 > Direct VIRIAL: -.33903626E+02 0.87035214E+02 0.33940485E+03 412,414c419,421 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049025E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049025E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049025E+03 420,422c427,429 < Atomic VIRIAL: -.64673755E+04 -.15215526E+03 0.71029052E+02 < Atomic VIRIAL: -.15215526E+03 -.61200876E+04 0.21689349E+03 < Atomic VIRIAL: 0.71029052E+02 0.21689349E+03 -.71941915E+04 --- > Atomic VIRIAL: -.60370654E+04 -.15218190E+03 0.71028582E+02 > Atomic VIRIAL: -.15218190E+03 -.56897534E+04 0.21686249E+03 > Atomic VIRIAL: 0.71028582E+02 0.21686249E+03 -.67638493E+04 426c433 < Evdw = -1794.686272330052 --- > Evdw = -2009.927839325717 431c438 < Iso virial = -605.517218835133 --- > Iso virial = 683.035099971170 439,441c446,448 < MOLECULAR VIRIAL: -.28718467E+03 -.77747443E+02 -.10809530E+03 < MOLECULAR VIRIAL: -.16398725E+03 -.12615978E+03 0.59475614E+02 < MOLECULAR VIRIAL: -.17457554E+02 0.10109801E+03 -.19217277E+03 --- > MOLECULAR VIRIAL: 0.14228329E+03 -.77791288E+02 -.10813408E+03 > MOLECULAR VIRIAL: -.16413058E+03 0.30340243E+03 0.59549977E+02 > MOLECULAR VIRIAL: -.17461987E+02 0.10110905E+03 0.23734938E+03 447,449c454,456 < Direct VIRIAL: 0.37944538E+03 -.61378526E+02 -.35193198E+02 < Direct VIRIAL: -.61378526E+02 0.50338786E+03 0.85919185E+02 < Direct VIRIAL: -.35193198E+02 0.85919185E+02 0.31742743E+03 --- > Direct VIRIAL: 0.37919803E+03 -.61401388E+02 -.35214924E+02 > Direct VIRIAL: -.61401388E+02 0.50315556E+03 0.85915094E+02 > Direct VIRIAL: -.35214924E+02 0.85915094E+02 0.31716847E+03 457,459c464,466 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049120E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049120E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049120E+03 465,467c472,474 < Atomic VIRIAL: -.65482905E+04 -.16366723E+03 0.61115728E+02 < Atomic VIRIAL: -.16366723E+03 -.61787702E+04 0.22304874E+03 < Atomic VIRIAL: 0.61115728E+02 0.22304874E+03 -.72710192E+04 --- > Atomic VIRIAL: -.61180472E+04 -.16369006E+03 0.61094026E+02 > Atomic VIRIAL: -.16369006E+03 -.57485118E+04 0.22304462E+03 > Atomic VIRIAL: 0.61094026E+02 0.22304462E+03 -.68407875E+04 471c478 < Evdw = -1790.796212208838 --- > Evdw = -2006.057522387559 476c483 < Iso virial = -660.320621911545 --- > Iso virial = 627.686963114440 484,486c491,493 < MOLECULAR VIRIAL: -.31220871E+03 -.81128474E+02 -.10912183E+03 < MOLECULAR VIRIAL: -.15830038E+03 -.13981026E+03 0.51226401E+02 < MOLECULAR VIRIAL: -.24948927E+02 0.11451341E+03 -.20830166E+03 --- > MOLECULAR VIRIAL: 0.11708828E+03 -.81146870E+02 -.10912803E+03 > MOLECULAR VIRIAL: -.15842416E+03 0.28953926E+03 0.51348937E+02 > MOLECULAR VIRIAL: -.24847820E+02 0.11453854E+03 0.22105942E+03 492,494c499,501 < Direct VIRIAL: 0.35224359E+03 -.62652274E+02 -.36897736E+02 < Direct VIRIAL: -.62652274E+02 0.48548038E+03 0.83964045E+02 < Direct VIRIAL: -.36897736E+02 0.83964045E+02 0.29668781E+03 --- > Direct VIRIAL: 0.35197153E+03 -.62666489E+02 -.36900322E+02 > Direct VIRIAL: -.62666489E+02 0.48522353E+03 0.83979461E+02 > Direct VIRIAL: -.36900322E+02 0.83979461E+02 0.29641131E+03 502,504c509,511 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049207E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049207E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049207E+03 510,512c517,519 < Atomic VIRIAL: -.66144437E+04 -.17426640E+03 0.52178167E+02 < Atomic VIRIAL: -.17426640E+03 -.62280889E+04 0.22815692E+03 < Atomic VIRIAL: 0.52178167E+02 0.22815692E+03 -.73346650E+04 --- > Atomic VIRIAL: -.61842246E+04 -.17428055E+03 0.52175623E+02 > Atomic VIRIAL: -.17428055E+03 -.57978547E+04 0.22817229E+03 > Atomic VIRIAL: 0.52175623E+02 0.22817229E+03 -.69044505E+04 516c523 < Evdw = -1786.296823835261 --- > Evdw = -2001.547786976421 521c528 < Iso virial = -730.447016242441 --- > Iso virial = 556.688185426897 529,531c536,538 < MOLECULAR VIRIAL: -.34324454E+03 -.86170092E+02 -.11032238E+03 < MOLECULAR VIRIAL: -.15326169E+03 -.16011322E+03 0.42144813E+02 < MOLECULAR VIRIAL: -.32007506E+02 0.12362319E+03 -.22708926E+03 --- > MOLECULAR VIRIAL: 0.85700980E+02 -.86235250E+02 -.11034547E+03 > MOLECULAR VIRIAL: -.15343684E+03 0.26899810E+03 0.42251076E+02 > MOLECULAR VIRIAL: -.31981935E+02 0.12365162E+03 0.20198911E+03 537,539c544,546 < Direct VIRIAL: 0.32200848E+03 -.64195338E+02 -.38745282E+02 < Direct VIRIAL: -.64195338E+02 0.46456996E+03 0.81334605E+02 < Direct VIRIAL: -.38745282E+02 0.81334605E+02 0.27636540E+03 --- > Direct VIRIAL: 0.32164468E+03 -.64237318E+02 -.38763986E+02 > Direct VIRIAL: -.64237318E+02 0.46424447E+03 0.81335731E+02 > Direct VIRIAL: -.38763986E+02 0.81335731E+02 0.27600342E+03 547,549c554,556 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049286E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049286E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049286E+03 555,557c562,564 < Atomic VIRIAL: -.66696670E+04 -.18365076E+03 0.45005561E+02 < Atomic VIRIAL: -.18365076E+03 -.62698112E+04 0.23229573E+03 < Atomic VIRIAL: 0.45005561E+02 0.23229573E+03 -.73880778E+04 --- > Atomic VIRIAL: -.62395395E+04 -.18369265E+03 0.44986890E+02 > Atomic VIRIAL: -.18369265E+03 -.58396457E+04 0.23229675E+03 > Atomic VIRIAL: 0.44986890E+02 0.23229675E+03 -.69579489E+04 561c568 < Evdw = -1781.669227034226 --- > Evdw = -1996.912732373437 566c573 < Iso virial = -812.783412746021 --- > Iso virial = 473.506510738404 574,576c581,583 < MOLECULAR VIRIAL: -.37863700E+03 -.92998449E+02 -.11153003E+03 < MOLECULAR VIRIAL: -.14876373E+03 -.18699610E+03 0.33184598E+02 < MOLECULAR VIRIAL: -.39641121E+02 0.12903741E+03 -.24715032E+03 --- > MOLECULAR VIRIAL: 0.50036328E+02 -.93068776E+02 -.11159407E+03 > MOLECULAR VIRIAL: -.14899176E+03 0.24184649E+03 0.33312185E+02 > MOLECULAR VIRIAL: -.39656949E+02 0.12905817E+03 0.18162369E+03 582,584c589,591 < Direct VIRIAL: 0.29017568E+03 -.66203962E+02 -.40797425E+02 < Direct VIRIAL: -.66203962E+02 0.44131316E+03 0.78048584E+02 < Direct VIRIAL: -.40797425E+02 0.78048584E+02 0.25685128E+03 --- > Direct VIRIAL: 0.28975736E+03 -.66231164E+02 -.40844953E+02 > Direct VIRIAL: -.66231164E+02 0.44090702E+03 0.78038614E+02 > Direct VIRIAL: -.40844953E+02 0.78038614E+02 0.25639401E+03 592,594c599,601 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049352E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049352E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049352E+03 600,602c607,609 < Atomic VIRIAL: -.67208417E+04 -.19207401E+03 0.39795583E+02 < Atomic VIRIAL: -.19207401E+03 -.63088853E+04 0.23564351E+03 < Atomic VIRIAL: 0.39795583E+02 0.23564351E+03 -.74363154E+04 --- > Atomic VIRIAL: -.62907690E+04 -.19210108E+03 0.39748093E+02 > Atomic VIRIAL: -.19210108E+03 -.58788008E+04 0.23563334E+03 > Atomic VIRIAL: 0.39748093E+02 0.23563334E+03 -.70062822E+04 606c613 < Evdw = -1776.851144156263 --- > Evdw = -1992.104179943959 611c618 < Iso virial = -907.019287148755 --- > Iso virial = 378.694689021574 619,621c626,628 < MOLECULAR VIRIAL: -.41738097E+03 -.10066831E+03 -.11365419E+03 < MOLECULAR VIRIAL: -.14504792E+03 -.21990968E+03 0.24819312E+02 < MOLECULAR VIRIAL: -.48005503E+02 0.13288570E+03 -.26972865E+03 --- > MOLECULAR VIRIAL: 0.11124388E+02 -.10069924E+03 -.11377416E+03 > MOLECULAR VIRIAL: -.14529250E+03 0.20871549E+03 0.24959329E+02 > MOLECULAR VIRIAL: -.48134752E+02 0.13287331E+03 0.15885481E+03 627,629c634,636 < Direct VIRIAL: 0.25687254E+03 -.68572399E+02 -.42969779E+02 < Direct VIRIAL: -.68572399E+02 0.41551897E+03 0.75050256E+02 < Direct VIRIAL: -.42969779E+02 0.75050256E+02 0.23718577E+03 --- > Direct VIRIAL: 0.25641714E+03 -.68603663E+02 -.43050581E+02 > Direct VIRIAL: -.68603663E+02 0.41505201E+03 0.75038233E+02 > Direct VIRIAL: -.43050581E+02 0.75038233E+02 0.23669436E+03 637,639c644,646 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049404E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049404E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049404E+03 645,647c652,654 < Atomic VIRIAL: -.67750141E+04 -.19933749E+03 0.36477512E+02 < Atomic VIRIAL: -.19933749E+03 -.63503908E+04 0.23928412E+03 < Atomic VIRIAL: 0.36477512E+02 0.23928412E+03 -.74843670E+04 --- > Atomic VIRIAL: -.63449792E+04 -.19936858E+03 0.36396743E+02 > Atomic VIRIAL: -.19936858E+03 -.59203679E+04 0.23927180E+03 > Atomic VIRIAL: 0.36396743E+02 0.23927180E+03 -.70543689E+04 651c658 < Evdw = -1771.632975277427 --- > Evdw = -1986.877650811122 656c663 < Iso virial = -1011.426181534181 --- > Iso virial = 273.384184825548 664,666c671,673 < MOLECULAR VIRIAL: -.45871434E+03 -.10977710E+03 -.11633801E+03 < MOLECULAR VIRIAL: -.14224724E+03 -.25913576E+03 0.16716451E+02 < MOLECULAR VIRIAL: -.57042600E+02 0.13601716E+03 -.29357608E+03 --- > MOLECULAR VIRIAL: -.30607648E+02 -.10985888E+03 -.11644151E+03 > MOLECULAR VIRIAL: -.14252086E+03 0.16922349E+03 0.16797208E+02 > MOLECULAR VIRIAL: -.57075710E+02 0.13601866E+03 0.13476834E+03 672,674c679,681 < Direct VIRIAL: 0.22243248E+03 -.70752058E+02 -.44946057E+02 < Direct VIRIAL: -.70752058E+02 0.38681201E+03 0.71835224E+02 < Direct VIRIAL: -.44946057E+02 0.71835224E+02 0.21652806E+03 --- > Direct VIRIAL: 0.22185876E+03 -.70796293E+02 -.45006657E+02 > Direct VIRIAL: -.70796293E+02 0.38630247E+03 0.71799721E+02 > Direct VIRIAL: -.45006657E+02 0.71799721E+02 0.21595800E+03 682,684c689,691 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 < Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.00000000E+00 --- > Recip Disp. VIRIAL: 0.43049439E+03 0.00000000E+00 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.43049439E+03 0.00000000E+00 > Recip Disp. VIRIAL: 0.00000000E+00 0.00000000E+00 0.43049439E+03 690,692c697,699 < Atomic VIRIAL: -.68339355E+04 -.20448384E+03 0.34764912E+02 < Atomic VIRIAL: -.20448384E+03 -.63958606E+04 0.24267875E+03 < Atomic VIRIAL: 0.34764912E+02 0.24267875E+03 -.75328980E+04 --- > Atomic VIRIAL: -.64040201E+04 -.20452783E+03 0.34704350E+02 > Atomic VIRIAL: -.20452783E+03 -.59658817E+04 0.24264281E+03 > Atomic VIRIAL: 0.34704350E+02 0.24264281E+03 -.71029798E+04 698,701c705,708 < NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 364.67 PRESS = 79.8 < Etot = 6858.7139 EKtot = 3129.4694 EPtot = 3729.2445 < BOND = 698.9697 ANGLE = 770.6752 DIHED = 2762.1465 < 1-4 NB = 1288.3625 1-4 EEL = 0.0000 VDWAALS = -1790.9095 --- > NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 364.67 PRESS = -37.0 > Etot = 6643.4650 EKtot = 3129.4683 EPtot = 3513.9968 > BOND = 698.9688 ANGLE = 770.6759 DIHED = 2762.1465 > 1-4 NB = 1288.3629 1-4 EEL = 0.0000 VDWAALS = -2006.1573 703c710 < EKCMT = 91.3533 VIRIAL = -348.7365 VOLUME = 255372.6906 --- > EKCMT = 91.3531 VIRIAL = 295.3698 VOLUME = 255366.7778 704a712 > Ewald error estimate: 0.0000E+00 711,714c719,722 < NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 70.69 PRESS = 14.1 < Etot = 20.0822 EKtot = 606.6678 EPtot = 625.3870 < BOND = 425.6392 ANGLE = 261.0553 DIHED = 113.0694 < 1-4 NB = 26.9864 1-4 EEL = 0.0000 VDWAALS = 10.8699 --- > NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 70.69 PRESS = 14.2 > Etot = 20.0796 EKtot = 606.6684 EPtot = 625.3844 > BOND = 425.6395 ANGLE = 261.0560 DIHED = 113.0694 > 1-4 NB = 26.9868 1-4 EEL = 0.0000 VDWAALS = 10.8687 716c724 < EKCMT = 0.1604 VIRIAL = 77.6477 VOLUME = 2.3999 --- > EKCMT = 0.1606 VIRIAL = 78.6276 VOLUME = 1.3878 717a726 > Ewald error estimate: 0.0000E+00 725,756c734,772 < | Read coords time 0.01 ( 1.19% of Total) < | Fast Water setup 0.00 ( 0.02% of Total) < | Build the list 0.23 (98.34% of List ) < | Other 0.00 ( 1.66% of List ) < | List time 0.23 (44.19% of Nonbo) < | Short_ene time 0.28 (98.24% of Direc) < | Other 0.01 ( 1.76% of Direc) < | Direct Ewald time 0.28 (97.37% of Ewald) < | Force Adjust 0.00 ( 1.45% of Ewald) < | Virial junk 0.00 ( 1.11% of Ewald) < | Start sycnronization 0.00 ( 0.05% of Ewald) < | Other 0.00 ( 0.03% of Ewald) < | Ewald time 0.29 (55.80% of Nonbo) < | Other 0.00 ( 0.01% of Nonbo) < | Nonbond force 0.52 (89.18% of Force) < | Bond/Angle/Dihedral 0.06 (10.78% of Force) < | Other 0.00 ( 0.04% of Force) < | Force time 0.59 (96.90% of Runmd) < | Shake time 0.00 ( 0.04% of Runmd) < | Verlet update time 0.02 ( 2.77% of Runmd) < | Ekcmr time 0.00 ( 0.12% of Runmd) < | Other 0.00 ( 0.18% of Runmd) < | Runmd Time 0.61 (73.43% of Total) < | Other 0.21 (25.36% of Total) < | Total time 0.82 (100.0% of ALL ) < < | Highest rstack allocated: 20918 < | Highest istack allocated: 94 < | Job began at 19:02:04.683 on 05/24/2006 < | Setup done at 19:02:04.902 on 05/24/2006 < | Run done at 19:02:05.508 on 05/24/2006 < | wallclock() was called 290 times --- > | Read coords time 0.01 ( 0.39% of Total) > | Fast Water setup 0.00 ( 0.01% of Total) > | Build the list 0.03 (14.89% of List ) > | Other 0.16 (85.11% of List ) > | List time 0.18 ( 8.59% of Nonbo) > | Short_ene time 0.24 (97.64% of Direc) > | Other 0.01 ( 2.36% of Direc) > | Direct Ewald time 0.24 (12.46% of Ewald) > | Adjust Ewald time 0.01 ( 0.60% of Ewald) > | Fill Bspline coeffs 0.01 ( 0.41% of Recip) > | Fill charge grid 0.16 ( 9.24% of Recip) > | Scalar sum 0.63 (36.91% of Recip) > | Grad sum 0.03 ( 2.01% of Recip) > | FFT time 0.87 (51.42% of Recip) > | Other 0.00 ( 0.01% of Recip) > | Recip Ewald time 1.70 (86.58% of Ewald) > | Force Adjust 0.00 ( 0.17% of Ewald) > | Virial junk 0.00 ( 0.17% of Ewald) > | Start sycnronization 0.00 ( 0.01% of Ewald) > | Other 0.00 ( 0.01% of Ewald) > | Ewald time 1.96 (91.41% of Nonbo) > | Nonbond force 2.15 (97.08% of Force) > | Bond/Angle/Dihedral 0.06 ( 2.91% of Force) > | Other 0.00 ( 0.01% of Force) > | Force time 2.21 (99.18% of Runmd) > | Shake time 0.00 ( 0.01% of Runmd) > | Verlet update time 0.02 ( 0.73% of Runmd) > | Ekcmr time 0.00 ( 0.03% of Runmd) > | Other 0.00 ( 0.05% of Runmd) > | Runmd Time 2.23 (92.07% of Total) > | Other 0.18 ( 7.53% of Total) > | Total time 2.42 (100.0% of ALL ) > > | Highest rstack allocated: 648266 > | Highest istack allocated: 2880 > | Job began at 19:03:09.348 on 05/24/2006 > | Setup done at 19:03:09.540 on 05/24/2006 > | Run done at 19:03:11.769 on 05/24/2006 > | wallclock() was called 455 times