forked from lijiext/lammps
407 lines
27 KiB
Groff
407 lines
27 KiB
Groff
The log file for latte_lib
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CONTROL{ }
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WARNING: variable JobName= is missing. I will use a default value instead ...
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WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
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WARNING: variable DEBUGON= is missing. I will use a default value instead ...
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WARNING: variable FERMIM= is missing. I will use a default value instead ...
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WARNING: variable CGORLIB= is missing. I will use a default value instead ...
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WARNING: variable NORECS= is missing. I will use a default value instead ...
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WARNING: variable VDWON= is missing. I will use a default value instead ...
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WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
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WARNING: variable LCNON= is missing. I will use a default value instead ...
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WARNING: variable LCNITER= is missing. I will use a default value instead ...
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WARNING: variable MDON= is missing. I will use a default value instead ...
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WARNING: variable PBCON= is missing. I will use a default value instead ...
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WARNING: variable RESTART= is missing. I will use a default value instead ...
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WARNING: variable NGPU= is missing. I will use a default value instead ...
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WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
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WARNING: variable DOSFIT= is missing. I will use a default value instead ...
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WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
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WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
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WARNING: variable QFIT= is missing. I will use a default value instead ...
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WARNING: variable PPFITON= is missing. I will use a default value instead ...
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WARNING: variable ALLFITON= is missing. I will use a default value instead ...
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WARNING: variable PPSTEP= is missing. I will use a default value instead ...
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WARNING: variable BISTEP= is missing. I will use a default value instead ...
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WARNING: variable PP2FIT= is missing. I will use a default value instead ...
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WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
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WARNING: variable PPNMOL= is missing. I will use a default value instead ...
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WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
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WARNING: variable PARREP= is missing. I will use a default value instead ...
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WARNING: variable VERBOSE= is missing. I will use a default value instead ...
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WARNING: variable MIXER= is missing. I will use a default value instead ...
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WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
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WARNING: variable CGTOL= is missing. I will use a default value instead ...
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WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
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WARNING: variable COULACC= is missing. I will use a default value instead ...
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WARNING: variable COULCUT= is missing. I will use a default value instead ...
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WARNING: variable COULR1= is missing. I will use a default value instead ...
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WARNING: variable CHTOL= is missing. I will use a default value instead ...
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WARNING: variable BETA= is missing. I will use a default value instead ...
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WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
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WARNING: variable PPBETA= is missing. I will use a default value instead ...
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WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
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WARNING: variable ER= is missing. I will use a default value instead ...
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WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
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############### Parameters used for this run ################
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CONTROL{
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xControl= 1
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DEBUGON= 0
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FERMIM= 6
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CGORLIB= 1
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NORECS= 1
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ENTROPYKIND= 1
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PPOTON= 1
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VDWON= 0
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SPINON= 0
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ELECTRO= 1
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ELECMETH= 0
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MAXSCF= 450
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MINSP2ITER= 22
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FULLQCONV= 1
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QITER= 3
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ORDERNMOL= 0
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SPARSEON= 1
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THRESHOLDON= 1
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FILLINSTOP= 100
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BLKSZ= 4
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MSPARSE= 1500
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LCNON= 0
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LCNITER= 4
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RELAX= 0
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MAXITER= 100000
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MDON= 1
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PBCON= 1
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RESTART= 0
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CHARGE= 0
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XBO= 1
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XBODISON= 1
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XBODISORDER= 5
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NGPU= 2
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KON= 0
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COMPFORCE= 1
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DOSFIT= 0
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INTS2FIT= 1
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NFITSTEP= 5000
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QFIT= 0
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PPFITON= 0
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ALLFITON= 0
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PPSTEP= 500
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BISTEP= 500
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PP2FIT= 2
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BINT2FIT= 6
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PPNMOL= 10
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PPNGEOM= 200
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PARREP= 0
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VERBOSE= 0
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MIXER= 0
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RESTARTLIB= 0
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CGTOL= 9.9999999747524271E-007
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KBT= 0.0000000000000000
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SPINTOL= 1.0000000000000000E-004
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ELEC_ETOL= 1.0000000474974513E-003
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ELEC_QTOL= 1.0000000000000000E-008
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COULACC= 9.9999999747524271E-007
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COULCUT= -500.00000000000000
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COULR1= 500.00000000000000
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BREAKTOL= 9.9999999999999995E-007
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QMIX= 0.25000000000000000
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SPINMIX= 0.25000000000000000
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MDMIX= 0.25000000000000000
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NUMTHRESH= 9.9999999999999995E-007
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CHTOL= 9.9999997764825821E-003
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SKIN= 1.0000000000000000
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RLXFTOL= 9.9999999999999995E-008
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BETA= 1000.0000000000000
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MCSIGMA= 0.20000000298023224
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PPBETA= 1000.0000000000000
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PPSIGMA= 9.9999997764825821E-003
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ER= 1.0000000000000000
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JobName=MyJob
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BASISTYPE=NONORTHO
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SP2CONV=REL
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RELAXTYPE=SD
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PARAMPATH=./TBparam
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COORDSFILE=./coords.dat
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INITIALIZED= F
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}
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./TBparam/electrons.dat
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MDCONTROL{ }
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WARNING: variable RNDIST= is missing. I will use a default value instead ...
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WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
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WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
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WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
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WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
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WARNING: variable RSFREQ= is missing. I will use a default value instead ...
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WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
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WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
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WARNING: variable THERMPER= is missing. I will use a default value instead ...
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WARNING: variable THERMRUN= is missing. I will use a default value instead ...
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WARNING: variable NVTON= is missing. I will use a default value instead ...
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WARNING: variable NPTON= is missing. I will use a default value instead ...
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WARNING: variable AVEPER= is missing. I will use a default value instead ...
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WARNING: variable SEED= is missing. I will use a default value instead ...
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WARNING: variable SHOCKON= is missing. I will use a default value instead ...
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WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
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WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
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WARNING: variable MDADAPT= is missing. I will use a default value instead ...
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WARNING: variable GETHUG= is missing. I will use a default value instead ...
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WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
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WARNING: variable DT= is missing. I will use a default value instead ...
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WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
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WARNING: variable FRICTION= is missing. I will use a default value instead ...
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WARNING: variable PTARGET= is missing. I will use a default value instead ...
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WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
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WARNING: variable USHOCK= is missing. I will use a default value instead ...
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WARNING: variable C0= is missing. I will use a default value instead ...
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WARNING: variable E0= is missing. I will use a default value instead ...
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WARNING: variable V0= is missing. I will use a default value instead ...
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WARNING: variable P0= is missing. I will use a default value instead ...
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WARNING: variable DUMMY= is missing. I will use a default value instead ...
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############### Parameters used for this run ################
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MDCONTROL{
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MAXITER= -1
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UDNEIGH= 1
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DUMPFREQ= 250
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RSFREQ= 500
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WRTFREQ= 25
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TOINITTEMP5= 1
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THERMPER= 500
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THERMRUN= 50000
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NVTON= 0
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NPTON= 0
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AVEPER= 1000
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SEED= 54
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SHOCKON= 0
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SHOCKSTART= 100000
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SHOCKDIR= 1
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MDADAPT= 0
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GETHUG= 0
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RSLEVEL= 0
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DT= 0.25000000000000000
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TEMPERATURE= 300.00000000000000
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FRICTION= 1000.0000000000000
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PTARGET= 0.0000000000000000
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UPARTICLE= 500.00000000000000
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USHOCK= -4590.0000000000000
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C0= 1300.0000000000000
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E0= -795.72497558593750
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V0= 896.98486328125000
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P0= 8.3149001002311707E-002
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RNDIST=GAUSSIAN
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SEEDINIT=UNIFORM
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NPTTYPE=ISO
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DUMMY= F
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}
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LIBCALLS 0
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714
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LIBCALLS 1
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 3.3307590218500454
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LIBCALLS 2
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.20542679804305 9.5022104076319209 0.0000000000000000 3.3237269236958826
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LIBCALLS 3
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.52938059528239 9.7304811436977623 0.0000000000000000 3.3121168872278743
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LIBCALLS 4
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.97463249071366 10.050121693432235 0.0000000000000000 3.2961492065207088
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LIBCALLS 5
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53270518796754 10.460328095449432 0.0000000000000000 3.2761112890303719
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LIBCALLS 6
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.19233973551384 10.958848347453728 0.0000000000000000 3.2524094948032394
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LIBCALLS 7
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.93936061504219 11.541120618354967 0.0000000000000000 3.2255715906285793
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LIBCALLS 8
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.75657630591589 12.199315594286325 0.0000000000000000 3.1962412869596100
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LIBCALLS 9
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.62363727592754 12.921383532128770 0.0000000000000000 3.1652236023838971
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LIBCALLS 10
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.51738028417616 13.690253224922545 0.0000000000000000 3.1333864449223818
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LIBCALLS 11
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.41167836078414 14.483370804317431 0.0000000000000000 3.1018474945925432
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LIBCALLS 12
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.27888830961329 15.272791625586624 0.0000000000000000 3.0716022180609772
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LIBCALLS 13
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.09006809777934 16.026020995592610 0.0000000000000000 3.0437832241644842
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LIBCALLS 14
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.81665859965702 16.707725410478066 0.0000000000000000 3.0194382402972129
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LIBCALLS 15
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.43171665196000 17.282293509806884 0.0000000000000000 2.9995944159949395
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LIBCALLS 16
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.91202932933264 17.717025741135480 0.0000000000000000 2.9850159611897484
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LIBCALLS 17
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.23935305628714 17.985521384886379 0.0000000000000000 2.9763132734231292
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LIBCALLS 18
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.40195013006486 18.070687763205626 0.0000000000000000 2.9738279411203812
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LIBCALLS 19
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.39540873020161 17.966785565900089 0.0000000000000000 2.9776410698341418
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LIBCALLS 20
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.22299732491055 17.680085363043698 0.0000000000000000 2.9875419962840417
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LIBCALLS 21
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.89520311723561 17.228004261852682 0.0000000000000000 3.0030824758482719
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LIBCALLS 22
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.42892991839108 16.636927104987372 0.0000000000000000 3.0235548851138652
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LIBCALLS 23
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.84603562384113 15.939176953031323 0.0000000000000000 3.0480682132279808
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LIBCALLS 24
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.17151378155378 15.169713318754383 0.0000000000000000 3.0757033760823562
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LIBCALLS 25
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.43237009319661 14.363090728730079 0.0000000000000000 3.1053593079625457
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LIBCALLS 26
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.65587959220025 13.551051330611342 0.0000000000000000 3.1359367589132958
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LIBCALLS 27
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.86794783202731 12.760928656005802 0.0000000000000000 3.1665525874091585
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LIBCALLS 28
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.09314111752745 12.014864684105008 0.0000000000000000 3.1962157162544820
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LIBCALLS 29
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.35329645548983 11.329720850249741 0.0000000000000000 3.2241713466126849
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LIBCALLS 30
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.66766945168203 10.717501941208962 0.0000000000000000 3.2497326120829619
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LIBCALLS 31
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.05267853351812 10.186102377105355 0.0000000000000000 3.2723439005172468
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LIBCALLS 32
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.52195471723405 9.7402032028335377 0.0000000000000000 3.2915777178346559
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LIBCALLS 33
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.08654808143162 9.3821857555240076 0.0000000000000000 3.3070881064986164
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LIBCALLS 34
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.75494140290169 9.1129669843369658 0.0000000000000000 3.3186769594405297
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LIBCALLS 35
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53346080566452 8.9326971516334606 0.0000000000000000 3.3261797960311763
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LIBCALLS 36
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.42631053676025 8.8412887543407273 0.0000000000000000 3.3295101207595583
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LIBCALLS 37
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.43567911088179 8.8387604511711384 0.0000000000000000 3.3286360397306387
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LIBCALLS 38
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.56180874683180 8.9253908783870841 0.0000000000000000 3.3235794828927934
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LIBCALLS 39
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.80290981416660 9.1016780459478674 0.0000000000000000 3.3144303393175201
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LIBCALLS 40
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.15529209572232 9.3681021116147463 0.0000000000000000 3.3012719922659173
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LIBCALLS 41
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.61284717182851 9.7246892073080176 0.0000000000000000 3.2843276907821406
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LIBCALLS 42
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.16711238367500 10.170382433756300 0.0000000000000000 3.2638758866524444
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LIBCALLS 43
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.80697882175535 10.702240750749448 0.0000000000000000 3.2402928278295451
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LIBCALLS 44
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.51862249254057 11.314512276989859 0.0000000000000000 3.2140189987358694
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LIBCALLS 45
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.28534475502829 11.997664972113199 0.0000000000000000 3.1855791836729437
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LIBCALLS 46
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.08723294353808 12.737504349188432 0.0000000000000000 3.1557205936583181
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LIBCALLS 47
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.90172272355942 13.514542609912253 0.0000000000000000 3.1252466759266087
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LIBCALLS 48
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.70392627447073 14.303827027310493 0.0000000000000000 3.0950533786893732
|
|
LIBCALLS 49
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.46728361372288 15.075425279261220 0.0000000000000000 3.0661202668284480
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LIBCALLS 50
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.16480071670361 15.795723720235596 0.0000000000000000 3.0394030522382605
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LIBCALLS 51
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.77012122199473 16.429579578207949 0.0000000000000000 3.0158910566711334
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LIBCALLS 52
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.25943485841766 16.943195338409559 0.0000000000000000 2.9964108616830281
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|
LIBCALLS 53
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.61275582007269 17.307379355481601 0.0000000000000000 2.9817016064731785
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LIBCALLS 54
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.81557415209883 17.500688554193868 0.0000000000000000 2.9722905637821611
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LIBCALLS 55
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.85979389563140 17.511877645177901 0.0000000000000000 2.9685356305551474
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LIBCALLS 56
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.74454585055143 17.341170281709367 0.0000000000000000 2.9705149057151141
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LIBCALLS 57
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.47625724150488 17.000096879575938 0.0000000000000000 2.9780008785307088
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LIBCALLS 58
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.06771474420596 16.509959464438374 0.0000000000000000 2.9906138266349656
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LIBCALLS 59
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.53702830874704 15.899266098308772 0.0000000000000000 3.0078351734174715
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LIBCALLS 60
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.90667912574422 15.200652842845301 0.0000000000000000 3.0288733658622142
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LIBCALLS 61
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20142467775943 14.447825469624703 0.0000000000000000 3.0529481020908245
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LIBCALLS 62
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.44747494197328 13.672949108115853 0.0000000000000000 3.0790791220573088
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LIBCALLS 63
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.67063237406208 12.904741667499017 0.0000000000000000 3.1063745183559131
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LIBCALLS 64
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.89550228683500 12.167344616151606 0.0000000000000000 3.1339818740985033
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LIBCALLS 65
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.14487351718614 11.479908971904207 0.0000000000000000 3.1610748652786995
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|
LIBCALLS 66
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.43917601644073 10.856755674815151 0.0000000000000000 3.1869042214936911
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LIBCALLS 67
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.79630542914917 10.307930318909381 0.0000000000000000 3.2107896540741994
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LIBCALLS 68
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.23118520942130 9.8399835349372715 0.0000000000000000 3.2322754400486997
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LIBCALLS 69
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.75645667348935 9.4568320682906393 0.0000000000000000 3.2508686207040949
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LIBCALLS 70
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.38220191758144 9.1605931457952803 0.0000000000000000 3.2662052636761625
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|
LIBCALLS 71
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.11651461323785 8.9523172650382463 0.0000000000000000 3.2778578161416640
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|
LIBCALLS 72
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.96490300473705 8.8325758589074610 0.0000000000000000 3.2856373346184280
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|
LIBCALLS 73
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.93101384064629 8.8018792766284140 0.0000000000000000 3.2893376450243901
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|
LIBCALLS 74
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.01657988020818 8.8609123616606951 0.0000000000000000 3.2887786713823335
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|
LIBCALLS 75
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.22122702505257 9.0105808374276855 0.0000000000000000 3.2838806809960044
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|
LIBCALLS 76
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.54255812607462 9.2518619694254909 0.0000000000000000 3.2746170980725564
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|
LIBCALLS 77
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.97595003796289 9.5854566564348804 0.0000000000000000 3.2610495238703536
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|
LIBCALLS 78
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.51445216471619 10.011242264155852 0.0000000000000000 3.2433103887056101
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|
LIBCALLS 79
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.14835871057100 10.527538366743359 0.0000000000000000 3.2217018278255036
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|
LIBCALLS 80
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.86512618816471 11.130220642932718 0.0000000000000000 3.1966546818138903
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|
LIBCALLS 81
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.64916580084807 11.811746817430592 0.0000000000000000 3.1687509169099037
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|
LIBCALLS 82
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.48162972769103 12.560201275368994 0.0000000000000000 3.1387793445426220
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|
LIBCALLS 83
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.34080112521505 13.358507776606700 0.0000000000000000 3.1076005013428842
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|
LIBCALLS 84
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20206255799097 14.183999576696523 0.0000000000000000 3.0762625451098367
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|
LIBCALLS 85
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.03875955947012 15.008549885925623 0.0000000000000000 3.0458557745855401
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|
LIBCALLS 86
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.82281065648482 15.799445052997022 0.0000000000000000 3.0175902569508040
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|
LIBCALLS 87
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.52638053902615 16.521105731022047 0.0000000000000000 2.9925661691795984
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|
LIBCALLS 88
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.12297505178334 17.137613862262167 0.0000000000000000 2.9718740800190462
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|
LIBCALLS 89
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.58954501498538 17.615819283155187 0.0000000000000000 2.9563457612376758
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|
LIBCALLS 90
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.90768650775293 17.928615619513138 0.0000000000000000 2.9466637669908935
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|
LIBCALLS 91
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.06510359278838 18.057846294334183 0.0000000000000000 2.9432773288779130
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|
LIBCALLS 92
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.05653995529889 17.996310208253615 0.0000000000000000 2.9463730237128352
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|
LIBCALLS 93
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.88443709725219 17.748486968230267 0.0000000000000000 2.9557418006906766
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|
LIBCALLS 94
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.55804625906457 17.329857520510558 0.0000000000000000 2.9710497340098647
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|
LIBCALLS 95
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.09316916859144 16.764989519228550 0.0000000000000000 2.9916333369114647
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|
LIBCALLS 96
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.51050736457847 16.084787212290774 0.0000000000000000 3.0167038701280053
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|
LIBCALLS 97
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.83475656442954 15.323405512114466 0.0000000000000000 3.0451593241515909
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|
LIBCALLS 98
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.09218577985371 14.515310319889227 0.0000000000000000 3.0759929793994090
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|
LIBCALLS 99
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.30969482099719 13.692843612811791 0.0000000000000000 3.1081426979179545
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|
LIBCALLS 100
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|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.51358261827596 12.884492109393644 0.0000000000000000 3.1405428597121636
|