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%s at %d: %s Particle not foundInvalid p valueParticles too closevector::_M_fill_insertIdentical particles../sources/Coulomb.cpp../sources/Gravity.cpp../sources/Harmonic.cpp../sources/LennardJones.cppwtError opening stdout filename ! Error opening stderr filename ! Dynamical simulation has finished: End time: %.20le Taking a snapshot: Current 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 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 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 Error writing to file '%s' !! Error reading inputfile '%s' in line %d ! 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 Error writing to file '%s'!! Starting the dynamical simulation: Periodic box: [%.20le,%.20le,%.20le] Single cell: [%.20le,%.20le,%.20le] Start time: %.20le Max time step: %.20le Number of automatic snapshots to take in this run: %u Max error in conservation of total energy: %.20le The boltzmann constant: %.20le The temperature will be initialized to: %.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 ../sources/Morse.cppparticle 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 f=%.20le r0=%.20le exp=%.20le a1=%.20le a2=%.20le a3=%.20le f=%.20le r0=%.20le exp=%.20le fcos=%.20le rad=%.20le n=%d f=%.20le rad=%.20le r=%.20le error=%.20le maxstep=%u rt# end of dataa# the color table color id=%u rgb=[%.20le,%.20le,%.20le] # the box statement box periodic=[%.20le,%.20le,%.20le] box cell=[%.20le,%.20le,%.20le] # all the particles particle r=%.20le m=%.20le q=%.20le x=[%.20le,%.20le,%.20le] p=[%.20le,%.20le,%.20le] c=%d id=%u # all the interactions interaction %sid=%u %s { %u } # all the constraints constrain %sid=%u %s { %d # conformation search statement # conformation n=%u maxstep=%.20le error=%.20le # conformation search statement conformation n=%u maxstep=%.20le error=%.20le # if needed, setup the initial temperature temperature k=%.20le initial=%.20le %s rmf=%.20le%s cmrf=%.20le%s gamma=%.20le%s tau=%.20le# keep the temperature constant temperature k=%.20le constant=%.20le%s # dynamics statement # dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u # dynamics statement dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u # end of data idrgbperiodiccellalltofr0expa1a2a3raddegfcosnrerrormaxstepxsppsmqcdtttendsnapshotsyzaxiskinitialconstanttaurmfgammacmrf../sources/Rydberg.cpp../sources/Torsional.cpp7[ , ] [ %lf , %lf , %lf%s = %08x%08x (%1.8e) exponent = %d exponent of ulp = %d ERREUR: %d is not a valid value in s_scs_sin ERREUR: %d is not a valid value in s_cos $UWV u} 9t4|$4$ZTG$EEF$G,EEF, ^_]ÐUWVSu4$ QNQF9t9ut$,u[^_]ǍNQF9t9ut$<$UWVSu<(4$PNQF9t9utE[^_][^_]ÉǍNQF9t9ut$o<$]UWVSu4$ PNQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSu(4$ONQF9t9ut$u[^_]ǍNQF9t9ut$[<$IUWVSv$$=NjED$<$U[^_]ÉƉ<$ 4$UWVS&$$NjED$E D$<$tSNG [^_]ÉƉ<$4$UWVS,u$4ljt$$iT0F$EEG$F,EEG,,[^_]ÉƉ<$54$#UWVSG$EEF$ ^_]ÐUWVSu4$c;NQF9t9ut$ou[^_]`ǍNQF9t9ut$<<$*UWVSXutl4$:NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS,u$,ljt$$e@F$EEG$,[^_]ÉƉ<$E4$3UWVS`$$'D$E D$<$>|G [^_]ÉƉ<$4$UWVS,E EEE$,NjED$ED$<$@>G &EG$G ,[^_]ÉƉ<$h4$VUWV$$QNjED$E D$<$~>^_]ÉƉ<$!4$UWV u} 9t |$4$;G$EEF$ ^_]ÐUWV u} |$4$p;G$EEF$ ^_]ÐUWV u} |$4$8;G$EEF$ ^_]ÐUWV u} |$4$;G$EEF$ ^_]ÐUWVSXu@xl4$7NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSu4$;7NQF9t9utE[^_]@[^_]ÉǍNQF9t9ut$<$UWVS0uLD4$6NQF9t9ut$u[^_]ǍNQF9t9ut$<$nUWVSuD4$6NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSu0,4$5NQF9t9ut$u[^_]|ǍNQF9t9ut$X<$FUWVStu4$4NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSuH4$b4NQF9t9utE[^_]g[^_]ÉǍNQF9t9ut$;<$)UWVSVuj4$3NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVS,u$,ljt$$m94F$EEG$,[^_]ÉƉ<$M4$;UWVS,hE EEE$,#NjED$ED$<$7,f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWVS,u$,ljt$$g8nF$EEG$,[^_]ÉƉ<$G4$5UWVS,bE EEE$,NjED$ED$<$6G  +f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWVS,u$,|ljt$$Y7F$EEG$,[^_]ÉƉ<$94$'UWVS,TE EEE$,NjED$ED$<$5G <*f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$}UWVS,u$,nljt$$K6F$EEG$,[^_]ÉƉ<$+4$UWVSF$$ NjED$E D$<$4jG [^_]ÉƉ<$4$UWVS,E EEE$,NjED$ED$<$(4G .)f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$!4$UWV u} 9t |$4$1G$EEF$ ^_]ÐUWVSuh4$w.NQF9t9ut$u[^_]tǍNQF9t9ut$P<$>UWVSlu4$-NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS,u$,ljt$$y3@F$EEG$,[^_]ÉƉ<$Y4$GUWVS,tE EEE$,/NjED$ED$<$1G EG$G ,[^_]ÉƉ<$4$UWV u} 9t4|$4$f/G$EEF$G,EEF, ^_]ÐUWVSuR4$!,NQF9t9ut$-u[^_]ǍNQF9t9ut$<$UWVSu2*4$+NQF9t9utE[^_][^_]ÉǍNQF9t9ut$f<$TUWVS,u$4Fljt$$#1*F$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS, E EEEEE؋EE$4D$ED$<$?/G EG$EG,G ,[^_]ÉƉ<$]4$KUWVSxu`4$*NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWV$$NjED$<$?-^_]ÉƉ<$4$UWVSu4$G)NQF9t9utE[^_]L[^_]ÉǍNQF9t9ut$ <$UWV u} 9t4|$4$G(EEF(G0EEF0 ^_]ÐUWVSu4$4$NQF9t9ut$gNQF9t9ut$Eu[^_]6ǍNQF9t9ut$NQF9t9ut$<$UWVS u48$4$#4$NQF9t9ut$NQF9t9utE[^_]^[^_]ÉǍNQF9t9ut$2NQF9t9ut$<$UWVS,,u$8ljt$$TF(EEG(F0EEG0,[^_]ÉƉ<$4$UWVSLE EЋEEԋEEȋEE̋EEE E$8WNjE$D$D$<$ܽG UEfTffUfVEEG(UEfTffUfVEEG0f.]w#EYEEEG0L[^_]EEEYEEEG0L[^_]ÉƉ<$a4$OUWV u} 9t4|$4$'G$EEF$G,EEF, ^_]ÐUWVS,uH@4$$NQF9t9ut$u[^_]ǍNQF9t9ut$|<$jUWVSu4$$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS,u$4ljt$$)lF$EEG$F,EEG,,[^_]ÉƉ<$q4$_UWVS,E EEEEE؋EE$4;NjE D$ED$<$'G EG$EG,G ,[^_]ÉƉ<$4$UWVSu0(4$4$NQF9t9ut$lNQF9t9ut$Ju[^_];ǍNQF9t9ut$NQF9t9ut$<$UWVSuD<(4$4$NQF9t9ut$NQF9t9utE[^_]W[^_]ÉǍNQF9t9ut$+NQF9t9ut$ <$UWV0u} 9tH|$4$#G$EEF$G,EEF,G4EEF40^_]ÐUWVSu4$7 NQF9t9ut$Cu[^_]4ǍNQF9t9ut$<$UWVS,uH@4$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$|<$jUWVS64$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$r<$`UWVSL莿u$TRljt$$/VF$EEG$F,EEG,FLEEGLF4EEG4F<EEG<FDEEGDL[^_]ÉƉ<$4$UWVSLƾE EEEEE؋EE܋EEЋE EԋE$EȋE(E̋E,EE0EċE4EE8E$TENjE@D$E NQF9t9utE[^_]C[^_]ÉǍNQF9t9ut$<$UWVS2uzF4$ NQF9t9ut$u[^_]ǍNQF9t9ut$<${UWVS訸$$oNjED$<$I[^_]ÉƉ<$=4$+UWVS,Xu$8ljt$$F$EEG$F,EEG,F4G4,[^_]ÉƉ<$4$UWVS,ڷE EEEEE؋EE$8NjE$D$E D$<$G bEG$EG,E|G4G ,[^_]øG4G ,[^_]ÉƉ<$ 4$18BendingInteraction26HarmonicBendingInteraction17ClassicalDynamics15ClassicalStates10Constraint18CoulombInteraction27FiniteDifferenceInteraction36FiniteDifferencePointPairInteraction34FiniteDifferenceBendingInteraction36FiniteDifferenceTorsionalInteraction24GravitationalInteraction19HarmonicInteraction11Interaction16LangevinDynamics23LennardJonesInteraction18MyLangevinDynamics16MorseInteraction14NewtonDynamics8Particle20PointPairInteraction18DistanceConstraint18RydbergInteraction15SteepestDescent20TorsionalInteraction28PeriodicTorsionalInteraction?-q=??@(@@{Gz?ư>UUUUU?RUUUU????f@-DT! @u<7~9RFߑ??333333??A=y?kAi?[Qq?lٚ s? u?n%]ǂw?Zdhz?'.}?o^.?x ?R{xxx??ONđ?(<颋.?*w1F> eV>Rf>CX w> ӳ>Ll>GnS>Ê't>7,a>r~>&">7g?`R? 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