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lammps/examples/latte/log.19Sep17.latte.water.g++.1
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log.19Sep17.latte.water.g++.1
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The log file for latte_lib
CONTROL{ }
WARNING: variable JobName= is missing. I will use a default value instead ...
WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
WARNING: variable DEBUGON= is missing. I will use a default value instead ...
WARNING: variable FERMIM= is missing. I will use a default value instead ...
WARNING: variable CGORLIB= is missing. I will use a default value instead ...
WARNING: variable NORECS= is missing. I will use a default value instead ...
WARNING: variable VDWON= is missing. I will use a default value instead ...
WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
WARNING: variable LCNON= is missing. I will use a default value instead ...
WARNING: variable LCNITER= is missing. I will use a default value instead ...
WARNING: variable MDON= is missing. I will use a default value instead ...
WARNING: variable PBCON= is missing. I will use a default value instead ...
WARNING: variable RESTART= is missing. I will use a default value instead ...
WARNING: variable NGPU= is missing. I will use a default value instead ...
WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
WARNING: variable DOSFIT= is missing. I will use a default value instead ...
WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
WARNING: variable QFIT= is missing. I will use a default value instead ...
WARNING: variable PPFITON= is missing. I will use a default value instead ...
WARNING: variable ALLFITON= is missing. I will use a default value instead ...
WARNING: variable PPSTEP= is missing. I will use a default value instead ...
WARNING: variable BISTEP= is missing. I will use a default value instead ...
WARNING: variable PP2FIT= is missing. I will use a default value instead ...
WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
WARNING: variable PPNMOL= is missing. I will use a default value instead ...
WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
WARNING: variable PARREP= is missing. I will use a default value instead ...
WARNING: variable VERBOSE= is missing. I will use a default value instead ...
WARNING: variable MIXER= is missing. I will use a default value instead ...
WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
WARNING: variable CGTOL= is missing. I will use a default value instead ...
WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
WARNING: variable COULACC= is missing. I will use a default value instead ...
WARNING: variable COULCUT= is missing. I will use a default value instead ...
WARNING: variable COULR1= is missing. I will use a default value instead ...
WARNING: variable CHTOL= is missing. I will use a default value instead ...
WARNING: variable BETA= is missing. I will use a default value instead ...
WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
WARNING: variable PPBETA= is missing. I will use a default value instead ...
WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
WARNING: variable ER= is missing. I will use a default value instead ...
WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
############### Parameters used for this run ################
CONTROL{
xControl= 1
DEBUGON= 0
FERMIM= 6
CGORLIB= 1
NORECS= 1
ENTROPYKIND= 1
PPOTON= 1
VDWON= 0
SPINON= 0
ELECTRO= 1
ELECMETH= 0
MAXSCF= 450
MINSP2ITER= 22
FULLQCONV= 1
QITER= 3
ORDERNMOL= 0
SPARSEON= 1
THRESHOLDON= 1
FILLINSTOP= 100
BLKSZ= 4
MSPARSE= 1500
LCNON= 0
LCNITER= 4
RELAX= 0
MAXITER= 100000
MDON= 1
PBCON= 1
RESTART= 0
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
NGPU= 2
KON= 0
COMPFORCE= 1
DOSFIT= 0
INTS2FIT= 1
NFITSTEP= 5000
QFIT= 0
PPFITON= 0
ALLFITON= 0
PPSTEP= 500
BISTEP= 500
PP2FIT= 2
BINT2FIT= 6
PPNMOL= 10
PPNGEOM= 200
PARREP= 0
VERBOSE= 0
MIXER= 0
RESTARTLIB= 0
CGTOL= 9.9999999747524271E-007
KBT= 0.0000000000000000
SPINTOL= 1.0000000000000000E-004
ELEC_ETOL= 1.0000000474974513E-003
ELEC_QTOL= 1.0000000000000000E-008
COULACC= 9.9999999747524271E-007
COULCUT= -500.00000000000000
COULR1= 500.00000000000000
BREAKTOL= 9.9999999999999995E-007
QMIX= 0.25000000000000000
SPINMIX= 0.25000000000000000
MDMIX= 0.25000000000000000
NUMTHRESH= 9.9999999999999995E-007
CHTOL= 9.9999997764825821E-003
SKIN= 1.0000000000000000
RLXFTOL= 9.9999999999999995E-008
BETA= 1000.0000000000000
MCSIGMA= 0.20000000298023224
PPBETA= 1000.0000000000000
PPSIGMA= 9.9999997764825821E-003
ER= 1.0000000000000000
JobName=MyJob
BASISTYPE=NONORTHO
SP2CONV=REL
RELAXTYPE=SD
PARAMPATH=./TBparam
COORDSFILE=./coords.dat
INITIALIZED= F
}
./TBparam/electrons.dat
MDCONTROL{ }
WARNING: variable RNDIST= is missing. I will use a default value instead ...
WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
WARNING: variable RSFREQ= is missing. I will use a default value instead ...
WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
WARNING: variable THERMPER= is missing. I will use a default value instead ...
WARNING: variable THERMRUN= is missing. I will use a default value instead ...
WARNING: variable NVTON= is missing. I will use a default value instead ...
WARNING: variable NPTON= is missing. I will use a default value instead ...
WARNING: variable AVEPER= is missing. I will use a default value instead ...
WARNING: variable SEED= is missing. I will use a default value instead ...
WARNING: variable SHOCKON= is missing. I will use a default value instead ...
WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
WARNING: variable MDADAPT= is missing. I will use a default value instead ...
WARNING: variable GETHUG= is missing. I will use a default value instead ...
WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
WARNING: variable DT= is missing. I will use a default value instead ...
WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
WARNING: variable FRICTION= is missing. I will use a default value instead ...
WARNING: variable PTARGET= is missing. I will use a default value instead ...
WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
WARNING: variable USHOCK= is missing. I will use a default value instead ...
WARNING: variable C0= is missing. I will use a default value instead ...
WARNING: variable E0= is missing. I will use a default value instead ...
WARNING: variable V0= is missing. I will use a default value instead ...
WARNING: variable P0= is missing. I will use a default value instead ...
WARNING: variable DUMMY= is missing. I will use a default value instead ...
############### Parameters used for this run ################
MDCONTROL{
MAXITER= -1
UDNEIGH= 1
DUMPFREQ= 250
RSFREQ= 500
WRTFREQ= 25
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 50000
NVTON= 0
NPTON= 0
AVEPER= 1000
SEED= 54
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
MDADAPT= 0
GETHUG= 0
RSLEVEL= 0
DT= 0.25000000000000000
TEMPERATURE= 300.00000000000000
FRICTION= 1000.0000000000000
PTARGET= 0.0000000000000000
UPARTICLE= 500.00000000000000
USHOCK= -4590.0000000000000
C0= 1300.0000000000000
E0= -795.72497558593750
V0= 896.98486328125000
P0= 8.3149001002311707E-002
RNDIST=GAUSSIAN
SEEDINIT=UNIFORM
NPTTYPE=ISO
DUMMY= F
}
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.09316916859144 16.764989519228550 0.0000000000000000 2.9916333369114647
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.51050736457847 16.084787212290774 0.0000000000000000 3.0167038701280053
LIBCALLS 97
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.83475656442954 15.323405512114466 0.0000000000000000 3.0451593241515909
LIBCALLS 98
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.09218577985371 14.515310319889227 0.0000000000000000 3.0759929793994090
LIBCALLS 99
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.30969482099719 13.692843612811791 0.0000000000000000 3.1081426979179545
LIBCALLS 100
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.51358261827596 12.884492109393644 0.0000000000000000 3.1405428597121636
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