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ECE%?{EECC(@C([^_]Ë1EBEBEB EBEBzƋI9EBEBEB EBEBqNjBIyEBEBEB EEBuƋBuNjqBƋI vEBEBEEB }NjAEBu}ƋyBuNjq BIrEBEEBuƋAEB }uNjAEBu}Ƌy BuNjqBIEEB}NjAEBu}ƋAEB }uNjA EBu}ƋyBuNjqBIEuƋAEB}uNjAEBu}ƋA EB }uNjAEBu}ƋyBuNjqBIXt&E{ECECEC ECsK[^_]ÉUWVS?BB5 C23LennardJonesInteraction../sources/LennardJones.cpp?@@A6uu@< @`DSP;;6`518MyLangevinDynamics{Gz?ư>UUUUU?RUUUU?wtError opening stdout filename ! Error opening stderr filename ! Error reading inputfile '%s' in line %d ! Dynamical simulation has finished: End time: %.20le The current potential energy of system: %.20le The current kinetic energy of system: %.20le The current temperature of the system: %.20le The current pressure of the system: %.20le The density of system: %.20le Total mass of system: %.20le Total charge of system: %.20le Center of mass of system: [%.20le,%.20le,%.20le] Dipole moment of system: [%.20le,%.20le,%.20le] Mean of distance squared of system: %.20le Taking a snapshot: Current time: %.20le Error writing to file '%s' !! The average potential energy of system: %.20le The average kinetic energy of system: %.20le The average temperature of the system: %.20le The average pressure of the system: %.20le There is nothing to do for the program ! Starting the conformational search: Max number of steps: %d Max step size: %.20le Max error for convergence: %.20le Total potential energy of system at start of search: %.20le Mean of distance squared of system at start of search: %.20le Conformation searcher stopped at itteration: %d Total potential energy of system: %.20le Starting the dynamical simulation: Single cell: [%.20le,%.20le,%.20le] Start time: %.20le Max time step: %.20le Number of automatic snapshots to take in this run: %u The boltzmann constant: %.20le The temperature will be kept constant at: %.20le The temperature rescaling time: %.20le The temperature random momenta factor: %.20le The temperature center of mass removal factor: %.20le The temperature langevin gamma factor: %.20le Periodic box: [%.20le,%.20le,%.20le] Error writing to file '%s'!! Max error in conservation of total energy: %.20le The temperature will be initialized to: %.20le >??Ap{{{ vwz`zB C16MorseInteraction../sources/Morse.cppB@ @`P}0|@|P|0`B014NewtonDynamicsB` `pB8Particle C@C520PointPairInteractionparticle interaction color dynamics conformation translate scale rotate box temperature constrain distance coulomb gravity harmonic rydberg morse lennardjones bending torsional %d %u %lf [ %lf , %lf , %lf ] f=%.20le f=%.20le r0=%.20le fcos=%.20le rad=%.20le n=%d f=%.20le rad=%.20le dterrornsnapshotstendmaxstepxyzraddegaxisperiodiccellkinitialconstanttaurmfgammacmrf# the box statement # end of data # all the particles # all the interactions # the color table interaction %sid=%u %s { } x=[%.20le,%.20le,%.20le] p=[%.20le,%.20le,%.20le] id=%u c=%d# all the constraints constrain %sid=%u %s { %s tau=%.20le%s gamma=%.20le%s cmrf=%.20le%s rmf=%.20le# end of data#rtfcosr0expa1a2a3idrgbpsmq{alltoXFMdF018DistanceConstraint f=%.20le r0=%.20le exp=%.20le a1=%.20le a2=%.20le a3=%.20le f=%.20le r0=%.20le exp=%.20le r=%.20le tol=%.20le maxstep=%u box periodic=[%.20le,%.20le,%.20le] # conformation search statement conformation n=%u maxstep=%.20le error=%.20le # keep the temperature constant temperature k=%.20le constant=%.20le%s # dynamics statement dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u box cell=[%.20le,%.20le,%.20le] color id=%u rgb=[%.20le,%.20le,%.20le] particle r=%.20le m=%.20le q=%.20le# conformation search statement # conformation n=%u maxstep=%.20le error=%.20le # if needed, setup the initial temperature temperature k=%.20le initial=%.20le # dynamics statement # dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u 9RFߑ?-DT! @4CIYpYXpRT WWJ C18RydbergInteraction../sources/Rydberg.cpp@@xJgg@fePff0f@e \YJ015SteepestDescent?333333?J З  hqK520TorsionalInteraction\K@`  hq`hKJ28PeriodicTorsionalInteraction../sources/Torsional.cpp7?, [ ] [ %lf , %lf , %lf *******??? ?%s = %08x%08x (%1.8e) exponent = %d exponent of ulp = %d ?aw>,?][Sqt= [tӰY?eus<~%O_9țuE?Ka~894ۧ?a6u 9"4L? ڊ}59/eU?An/H?z yUk?1X?7[<1US 2?2mi#<o$79_{3?\KOͥD%r;9?.P?̩?l9c?ƻC<ĉ,&9;a?~As 69Dt?hr%ٕ8xR&?;ӌz<_ގLj/?]r<ɳ^H縈E?s ~ܢ{9֊?+p;b?3ivc9Ūl? i7*D?w#q<|539pq?[!fbu)9>"?uA5"yn99"#?s`9U3$?'v}F $?Q8<3+?G:[Pz? 0 O?)eh?`=?ZUjmW?Z)Ժ` 8}T ~? ?{Hk85w.?Bm]AvzO?eYavU|5踿@?ʪ|#Ǻ??8;A~A?\Z+W6=7?I2\6??.EnӶ?@?oŬÝe??kv(|(v ?R 3uƷ?#Ǭ[0?? 3QC3Eͷ?`?TܗsdnƖ??i KV9?@?wAE=4V??쥄?@?lf~bH?(Tc=tU? ?x9/"Iv)?@h۷;? ?pMe.h$??z+5"u_μ??}ETTBŒ??S:B7 ^?Gb'$?쁿0V'3~?w(K/b'$??쁿0V'3~?yr?C%41qؼr?P¸ܿ@_S̵mUſCAI?UϿ~?WUUUUU?|&%ѣ?7}žDž7?!3${m? 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V P| @N GU)8S A @N Sa4M@Y @N @N 0> P|  V B$p B$p L 0> L + + + 0> + @N 0>4M@Y6U              >\\  (  e @N w4M@Y 0> @N 0> P|  V 5v P^ @N 0>@Y4M4M@Y0@0  ;`Btyp`MVe0)C`p ؉ .h8 l XЈ(oool&6FVfvƊ֊&6FVfvƋ֋d/C *9C AFC@'MC WC eC `pCwCCC C HC @C`CC  CPCPC pPC C GCC: (GNU) 3.4.3 20041212 (Red Hat 3.4.3-9.EL4)GCC: (GNU) 3.4.3 20041212 (Red Hat 3.4.3-9.EL4)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.3.4 (pre 3.3.5 20040809)GCC: (GNU) 3.4.6 20060404 (Red Hat 3.4.6-8)GCC: (GNU) 3.4.3 20041212 (Red Hat 3.4.3-9.EL4).shstrtab.interp.note.ABI-tag.hash.dynsym.dynstr.gnu.version.gnu.version_r.rel.dyn.rel.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment 44HH !hh@' /88l7oRDoS (\ Ј e؉ ` k q.w.c  ܛ/K `````hh`ll`TTaXXab` ``cx `cAj