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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 tol=%.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 { # 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|$4$TG$EEF$G,EEF, ^_]ÐUWVSuF24$lQNQF9t9ut$u[^_]ǍNQF9t9ut$y<$gUWVSu4$PNQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSu24$XPNQF9t9utE[^_][^_]ÉǍNQF9t9ut$e<$SUWVSu4$ONQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSv$$NjED$<$cU[^_]ÉƉ<$4$yUWVS&$$mNjED$E D$<$SG [^_]ÉƉ<$-4$UWVS,u$4 ljt$$TF$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS2*4$Y9NQF9t9ut$u[^_]ǍNQF9t9ut$f<$TUWVSu4$8NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS,nu$,ljt$$[>F$EEG$,[^_]ÉƉ<$o4$]UWVS $$QD$E D$<$<G [^_]ÉƉ<$ 4$UWVS,E EEE$,NjED$ED$<$6<$,UWVSuvn4$4NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSFun4$ 4NQF9t9utE[^_]B[^_]ÉǍNQF9t9ut$<$UWVSuZVF4$u3NQF9t9ut$u[^_]ǍNQF9t9ut$<$pUWVSu4$2NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSur4$X2NQF9t9utE[^_][^_]ÉǍNQF9t9ut$e<$SUWVSu4$1NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVS,vu$,ljt$$c7^F$EEG$,[^_]ÉƉ<$w4$eUWVS,E EEE$,MNjED$ED$<$5,f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWVS,pu$,ljt$$]6F$EEG$,[^_]ÉƉ<$q4$_UWVS, E EEE$,GNjED$ED$<$4G 4+f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWVS,bu$,ljt$$O5F$EEG$,[^_]ÉƉ<$c4$QUWVS,E EEE$,9NjED$ED$<$3G f*f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWVS,Tu$,ljt$$A4F$EEG$,[^_]ÉƉ<$U4$CUWVS$$7NjED$E D$<$2G [^_]ÉƉ<$4$UWVS,E EEE$,NjED$ED$<$2G 80)f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$K4$9UWV u} 9t |$4$/G$EEF$ ^_]ÐUWVSuF>4$m,NQF9t9ut$u[^_]ǍNQF9t9ut$z<$hUWVSu4$+NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS,u$,ljt$$o1jF$EEG$,[^_]ÉƉ<$4$qUWVS,E EEE$,YNjED$ED$<$/G EG$G ,[^_]ÉƉ<$4$UWV u} 9t4|$4$\-G$EEF$G,EEF, ^_]ÐUWVSTu|4$*NQF9t9ut$Wu[^_]HǍNQF9t9ut$$<$UWVSu\T4$)NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$~UWVS,,u$4pljt$$/TF$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS,E EEEEE؋EE$4D$ED$<$5-G EG$EG,G ,[^_]ÉƉ<$4$uUWVS"u4$'NQF9t9ut$;u[^_],ǍNQF9t9ut$<$UWV$$NjED$<$5+^_]ÉƉ<$4$UWVSdu4$='NQF9t9utE[^_]v[^_]ÉǍNQF9t9ut$J<$8UWV u} 9t4|$4$G(EEF(G0EEF0 ^_]ÐUWVSu>B.4$ 4$NQF9t9ut$NQF9t9ut$ou[^_]`ǍNQF9t9ut$<NQF9t9ut$<$UWVSu^bN4$-4$NQF9t9ut$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$\NQF9t9ut$:<$(UWVS,u$8ljt$$~F(EEG(F0EEG0,[^_]ÉƉ<$4$UWVSL^E EЋEEԋEEȋEE̋EEE E$8NjE$D$D$<$G UEfTffUfVEEG(UEfTffUfVEEG0f.]w#EYEEEG0L[^_]EEEYEEEG0L[^_]ÉƉ<$4$yUWV u} 9t4|$4$%G$EEF$G,EEF, ^_]ÐUWVSurj4$"NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSBu*4$"NQF9t9utE[^_]>[^_]ÉǍNQF9t9ut$<$UWVS,u$4ljt$$'F$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS,6E EEEEE؋EE$4eNjE D$ED$<$%G EG$EG,G ,[^_]ÉƉ<$ 4$UWVSuκZR>4$4$NQF9t9ut$NQF9t9ut$tu[^_]eǍNQF9t9ut$ANQF9t9ut$<$ UWVSunfR4$&4$NQF9t9ut$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$UNQF9t9ut$3<$!UWV0u} 9tH|$4$!G$EEF$G,EEF,G4EEF40^_]ÐUWVSjuҸ4$-NQF9t9ut$mu[^_]^ǍNQF9t9ut$:<$(UWVSu>rj4$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVSEċuu )Ɖt$D$}ĉ<$FM}t19uMUUUUU?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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