forked from lijiext/lammps
Added newsystem flag to be passed to latte
This commit is contained in:
Christian F. A. Negre
parent
f0a2c57401
commit
dc132c8bf1
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@ -0,0 +1,23 @@
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LAMMPS Description
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5 atoms
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2 atom types
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0.0000000000000000 19.523000000000000 xlo xhi
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0.0000000000000000 12.757999999999999 ylo yhi
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0.0000000000000000 11.692000000000000 zlo zhi
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0.0000000000000000 0.0000000000000000 0.0000000000000000 xy xz yz
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Masses
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1 12.010000000000000
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2 1.0078250169754028
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Atoms
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1 1 1 0.0 -9.16600 2.05200 0.00000
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2 1 2 0.0 -8.09600 2.05200 0.00000
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3 1 2 0.0 -9.52300 2.75800 -0.72000
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4 1 2 0.0 -9.52300 2.32200 0.97200
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5 1 2 0.0 -9.52300 1.07500 -0.25200
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@ -4,7 +4,7 @@ units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.graphene.boxrel
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read_data data.graphene
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# replicate system if requested
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@ -0,0 +1,40 @@
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# simple sucrose model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.sucrose
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 100
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@ -0,0 +1,65 @@
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 10
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# Clear up previus calculation
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clear
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# simple CH4 molecule with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.ch4
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 10
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@ -0,0 +1,40 @@
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# simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 100
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@ -21,9 +21,8 @@ CONTROL{
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BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
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FULLQCONV= 1 QITER= 3
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QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
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SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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MSPARSE= 1500
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RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001
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SKIN= 1.0
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CHARGE= 0
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XBO= 1
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@ -0,0 +1,406 @@
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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) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846
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LIBCALLS 1
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 3.9653428217526296
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LIBCALLS 2
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15072431717670 13.849902902335046 0.0000000000000000 3.9653556077235628
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LIBCALLS 3
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14958682134301 13.848772166382796 0.0000000000000000 3.9653762812719782
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LIBCALLS 4
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14804481054080 13.847240065975685 0.0000000000000000 3.9654039257311324
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LIBCALLS 5
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14614669298459 13.845355347298943 0.0000000000000000 3.9654372593625880
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LIBCALLS 6
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14395200541782 13.843177681164811 0.0000000000000000 3.9654747563744728
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LIBCALLS 7
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14152950027858 13.840775605612510 0.0000000000000000 3.9655146828204026
|
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LIBCALLS 8
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13895477239572 13.838224210058369 0.0000000000000000 3.9655551214573213
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LIBCALLS 9
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13630808318862 13.835602658269416 0.0000000000000000 3.9655940696401335
|
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LIBCALLS 10
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13367156672246 13.832991646694552 0.0000000000000000 3.9656294961085377
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LIBCALLS 11
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13112695791978 13.830470890853416 0.0000000000000000 3.9656594331001127
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LIBCALLS 12
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12875304084571 13.828116721514562 0.0000000000000000 3.9656820468287637
|
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LIBCALLS 13
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12662314462005 13.825999860613845 0.0000000000000000 3.9656956633599689
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LIBCALLS 14
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12480303363179 13.824183432931337 0.0000000000000000 3.9656988576578489
|
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LIBCALLS 15
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12334906554690 13.822721254684298 0.0000000000000000 3.9656905013961525
|
||||
LIBCALLS 16
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12230649281338 13.821656427050725 0.0000000000000000 3.9656697961568699
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LIBCALLS 17
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12170820445976 13.821020251989051 0.0000000000000000 3.9656362957330207
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LIBCALLS 18
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12157378544725 13.820831478957400 0.0000000000000000 3.9655899465557289
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LIBCALLS 19
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12190902409918 13.821095885466233 0.0000000000000000 3.9655310732858191
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12270578464654 13.821806190548854 0.0000000000000000 3.9654603894825375
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12394226924755 13.822942298269552 0.0000000000000000 3.9653789701528157
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12558369933174 13.824471866833779 0.0000000000000000 3.9652882392864672
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12758334335854 13.826351196916939 0.0000000000000000 3.9651899208403507
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12988392857540 13.828526429544008 0.0000000000000000 3.9650859962581815
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13241933900565 13.830935038404082 0.0000000000000000 3.9649786471076300
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13511663668885 13.833507593821677 0.0000000000000000 3.9648702062183578
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13789821166085 13.836169765592846 0.0000000000000000 3.9647630647732250
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14068416314257 13.838844520440762 0.0000000000000000 3.9646596094056243
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14339478125902 13.841454456993119 0.0000000000000000 3.9645621614306648
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14595299166797 13.843924209084781 0.0000000000000000 3.9644728862209537
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14828672908391 13.846182838096166 0.0000000000000000 3.9643937231592781
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15033121417270 13.848166127650318 0.0000000000000000 3.9643263326484774
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15203097820654 13.849818691045462 0.0000000000000000 3.9642720350529470
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15334158494318 13.851095804201121 0.0000000000000000 3.9642317563508436
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15423101277941 13.851964884709183 0.0000000000000000 3.9642060118064197
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468060067406 13.852406550643760 0.0000000000000000 3.9641948735126151
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468556770435 13.852415210893483 0.0000000000000000 3.9641979705462513
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15425506702360 13.851999160128511 0.0000000000000000 3.9642145018322728
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15341177086162 13.851180175004831 0.0000000000000000 3.9642432622019754
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219100341108 13.849992631968849 0.0000000000000000 3.9642826797086155
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15063948253476 13.848482189284203 0.0000000000000000 3.9643308764467280
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14881366363778 13.846704095034502 0.0000000000000000 3.9643857194231229
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14677783841711 13.844721197666447 0.0000000000000000 3.9644449063996254
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14460195130079 13.842601745208173 0.0000000000000000 3.9645060327113080
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14235930197236 13.840417063344470 0.0000000000000000 3.9645666751650537
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14012416839108 13.838239201362184 0.0000000000000000 3.9646244709241216
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13796944534135 13.836138629087953 0.0000000000000000 3.9646771958199687
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13596436459642 13.834182058508610 0.0000000000000000 3.9647228360374207
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13417236277201 13.832430452024822 0.0000000000000000 3.9647596471475066
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13264918465853 13.830937266579358 0.0000000000000000 3.9647862263274365
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13144121811348 13.829746970164395 0.0000000000000000 3.9648015300858930
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13058418584075 13.828893856279002 0.0000000000000000 3.9648049379175174
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13010212355317 13.828401171909800 0.0000000000000000 3.9647962482159476
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000675986638 13.828280567696357 0.0000000000000000 3.9647757005033171
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13029725443062 13.828531873218640 0.0000000000000000 3.9647439679967813
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13096031859556 13.829143196581525 0.0000000000000000 3.9647021412055241
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13197071275096 13.830091344339912 0.0000000000000000 3.9646517009757813
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13329208290526 13.831342554670950 0.0000000000000000 3.9645944691057076
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13487817952188 13.832853532802908 0.0000000000000000 3.9645325717081379
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13667431785007 13.834572772174083 0.0000000000000000 3.9644683636269380
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13861917436014 13.836442137716100 0.0000000000000000 3.9644043716683206
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14064674344610 13.838398678492441 0.0000000000000000 3.9643432117931376
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14268847880851 13.840376626541268 0.0000000000000000 3.9642875107994442
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14467552446979 13.842309527587247 0.0000000000000000 3.9642398279114381
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14654097615647 13.844132438475109 0.0000000000000000 3.9642025589783412
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14822207995957 13.845784117078871 0.0000000000000000 3.9641778771678413
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14966231911774 13.847209123749478 0.0000000000000000 3.9641676470155103
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15081329445576 13.848359751049152 0.0000000000000000 3.9641733618391299
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15163634076458 13.849197700537186 0.0000000000000000 3.9641960937768981
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15210380659516 13.849695432596437 0.0000000000000000 3.9642364336978391
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219997215792 13.849837127658775 0.0000000000000000 3.9642944914660605
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15192153900722 13.849619213627008 0.0000000000000000 3.9643698667021590
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15127769530471 13.849050434626310 0.0000000000000000 3.9644616585289247
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15028974592457 13.848151458176057 0.0000000000000000 3.9645684873567908
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14899032381624 13.846954040343237 0.0000000000000000 3.9646885325372980
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14742221364327 13.845499789571511 0.0000000000000000 3.9648195821504211
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14563684020112 13.843838588134755 0.0000000000000000 3.9649591055666282
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14369246883172 13.842026744273829 0.0000000000000000 3.9651043223068876
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14165219754119 13.840124957235691 0.0000000000000000 3.9652522794782556
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13958181195608 13.838196181062383 0.0000000000000000 3.9653999492835532
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13754757713065 13.836303471774007 0.0000000000000000 3.9655443071963385
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13561405478509 13.834507896249461 0.0000000000000000 3.9656824354232736
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13384198639028 13.832866571528193 0.0000000000000000 3.9658115908515681
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13228634940748 13.831430891696755 0.0000000000000000 3.9659292903699495
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13099461122306 13.830244986101496 0.0000000000000000 3.9660333724384569
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000526350720 13.829344440260281 0.0000000000000000 3.9661220782532145
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12934661713206 13.828755299191645 0.0000000000000000 3.9661940662588862
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12903595764971 13.828493364127572 0.0000000000000000 3.9662484623936765
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12907904533250 13.828563786156602 0.0000000000000000 3.9662848954537067
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12946994320248 13.828960955791626 0.0000000000000000 3.9663034756730777
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13019123489619 13.829668684955367 0.0000000000000000 3.9663048073711558
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13121457766835 13.830660675785223 0.0000000000000000 3.9662899643566578
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13250159637499 13.831901269302985 0.0000000000000000 3.9662604605307470
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13400508153813 13.833346464674193 0.0000000000000000 3.9662181906403653
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13567049003717 13.834945196074795 0.0000000000000000 3.9661653991148187
|
||||
LIBCALLS 96
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13743766487022 13.836640848231452 0.0000000000000000 3.9661045863001441
|
||||
LIBCALLS 97
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13924277096038 13.838372983906890 0.0000000000000000 3.9660384593805307
|
||||
LIBCALLS 98
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14102036682124 13.840079246589914 0.0000000000000000 3.9659698320311318
|
||||
LIBCALLS 99
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14270555407057 13.841697390518378 0.0000000000000000 3.9659015537535014
|
||||
LIBCALLS 100
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14423615166146 13.843167378892108 0.0000000000000000 3.9658364191978137
|
||||
|
|
@ -0,0 +1,406 @@
|
|||
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
|
||||
}
|
||||
|
||||
LIBCALLS 0
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714
|
||||
LIBCALLS 1
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 3.3307590218500454
|
||||
LIBCALLS 2
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.20542679804305 9.5022104076319209 0.0000000000000000 3.3237269236958826
|
||||
LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.52938059528239 9.7304811436977623 0.0000000000000000 3.3121168872278743
|
||||
LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.97463249071366 10.050121693432235 0.0000000000000000 3.2961492065207088
|
||||
LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53270518796754 10.460328095449432 0.0000000000000000 3.2761112890303719
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.19233973551384 10.958848347453728 0.0000000000000000 3.2524094948032394
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.93936061504219 11.541120618354967 0.0000000000000000 3.2255715906285793
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.75657630591589 12.199315594286325 0.0000000000000000 3.1962412869596100
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.62363727592754 12.921383532128770 0.0000000000000000 3.1652236023838971
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.51738028417616 13.690253224922545 0.0000000000000000 3.1333864449223818
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.41167836078414 14.483370804317431 0.0000000000000000 3.1018474945925432
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.27888830961329 15.272791625586624 0.0000000000000000 3.0716022180609772
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.09006809777934 16.026020995592610 0.0000000000000000 3.0437832241644842
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.81665859965702 16.707725410478066 0.0000000000000000 3.0194382402972129
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.43171665196000 17.282293509806884 0.0000000000000000 2.9995944159949395
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.91202932933264 17.717025741135480 0.0000000000000000 2.9850159611897484
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.23935305628714 17.985521384886379 0.0000000000000000 2.9763132734231292
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.40195013006486 18.070687763205626 0.0000000000000000 2.9738279411203812
|
||||
LIBCALLS 19
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.39540873020161 17.966785565900089 0.0000000000000000 2.9776410698341418
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.22299732491055 17.680085363043698 0.0000000000000000 2.9875419962840417
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.89520311723561 17.228004261852682 0.0000000000000000 3.0030824758482719
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.42892991839108 16.636927104987372 0.0000000000000000 3.0235548851138652
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.84603562384113 15.939176953031323 0.0000000000000000 3.0480682132279808
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.17151378155378 15.169713318754383 0.0000000000000000 3.0757033760823562
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.43237009319661 14.363090728730079 0.0000000000000000 3.1053593079625457
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.65587959220025 13.551051330611342 0.0000000000000000 3.1359367589132958
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.86794783202731 12.760928656005802 0.0000000000000000 3.1665525874091585
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.09314111752745 12.014864684105008 0.0000000000000000 3.1962157162544820
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.35329645548983 11.329720850249741 0.0000000000000000 3.2241713466126849
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.66766945168203 10.717501941208962 0.0000000000000000 3.2497326120829619
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.05267853351812 10.186102377105355 0.0000000000000000 3.2723439005172468
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.52195471723405 9.7402032028335377 0.0000000000000000 3.2915777178346559
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.08654808143162 9.3821857555240076 0.0000000000000000 3.3070881064986164
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.75494140290169 9.1129669843369658 0.0000000000000000 3.3186769594405297
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53346080566452 8.9326971516334606 0.0000000000000000 3.3261797960311763
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.42631053676025 8.8412887543407273 0.0000000000000000 3.3295101207595583
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.43567911088179 8.8387604511711384 0.0000000000000000 3.3286360397306387
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.56180874683180 8.9253908783870841 0.0000000000000000 3.3235794828927934
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.80290981416660 9.1016780459478674 0.0000000000000000 3.3144303393175201
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.15529209572232 9.3681021116147463 0.0000000000000000 3.3012719922659173
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.61284717182851 9.7246892073080176 0.0000000000000000 3.2843276907821406
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.16711238367500 10.170382433756300 0.0000000000000000 3.2638758866524444
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.80697882175535 10.702240750749448 0.0000000000000000 3.2402928278295451
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.51862249254057 11.314512276989859 0.0000000000000000 3.2140189987358694
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.28534475502829 11.997664972113199 0.0000000000000000 3.1855791836729437
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.08723294353808 12.737504349188432 0.0000000000000000 3.1557205936583181
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.90172272355942 13.514542609912253 0.0000000000000000 3.1252466759266087
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.70392627447073 14.303827027310493 0.0000000000000000 3.0950533786893732
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.46728361372288 15.075425279261220 0.0000000000000000 3.0661202668284480
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.16480071670361 15.795723720235596 0.0000000000000000 3.0394030522382605
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.77012122199473 16.429579578207949 0.0000000000000000 3.0158910566711334
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.25943485841766 16.943195338409559 0.0000000000000000 2.9964108616830281
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.61275582007269 17.307379355481601 0.0000000000000000 2.9817016064731785
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.81557415209883 17.500688554193868 0.0000000000000000 2.9722905637821611
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.85979389563140 17.511877645177901 0.0000000000000000 2.9685356305551474
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.74454585055143 17.341170281709367 0.0000000000000000 2.9705149057151141
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.47625724150488 17.000096879575938 0.0000000000000000 2.9780008785307088
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.06771474420596 16.509959464438374 0.0000000000000000 2.9906138266349656
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.53702830874704 15.899266098308772 0.0000000000000000 3.0078351734174715
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.90667912574422 15.200652842845301 0.0000000000000000 3.0288733658622142
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20142467775943 14.447825469624703 0.0000000000000000 3.0529481020908245
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.44747494197328 13.672949108115853 0.0000000000000000 3.0790791220573088
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.67063237406208 12.904741667499017 0.0000000000000000 3.1063745183559131
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.89550228683500 12.167344616151606 0.0000000000000000 3.1339818740985033
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.14487351718614 11.479908971904207 0.0000000000000000 3.1610748652786995
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.43917601644073 10.856755674815151 0.0000000000000000 3.1869042214936911
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.79630542914917 10.307930318909381 0.0000000000000000 3.2107896540741994
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.23118520942130 9.8399835349372715 0.0000000000000000 3.2322754400486997
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.75645667348935 9.4568320682906393 0.0000000000000000 3.2508686207040949
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.38220191758144 9.1605931457952803 0.0000000000000000 3.2662052636761625
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.11651461323785 8.9523172650382463 0.0000000000000000 3.2778578161416640
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.96490300473705 8.8325758589074610 0.0000000000000000 3.2856373346184280
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.93101384064629 8.8018792766284140 0.0000000000000000 3.2893376450243901
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.01657988020818 8.8609123616606951 0.0000000000000000 3.2887786713823335
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.22122702505257 9.0105808374276855 0.0000000000000000 3.2838806809960044
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.54255812607462 9.2518619694254909 0.0000000000000000 3.2746170980725564
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.97595003796289 9.5854566564348804 0.0000000000000000 3.2610495238703536
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.51445216471619 10.011242264155852 0.0000000000000000 3.2433103887056101
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.14835871057100 10.527538366743359 0.0000000000000000 3.2217018278255036
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.86512618816471 11.130220642932718 0.0000000000000000 3.1966546818138903
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.64916580084807 11.811746817430592 0.0000000000000000 3.1687509169099037
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.48162972769103 12.560201275368994 0.0000000000000000 3.1387793445426220
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.34080112521505 13.358507776606700 0.0000000000000000 3.1076005013428842
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20206255799097 14.183999576696523 0.0000000000000000 3.0762625451098367
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.03875955947012 15.008549885925623 0.0000000000000000 3.0458557745855401
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.82281065648482 15.799445052997022 0.0000000000000000 3.0175902569508040
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.52638053902615 16.521105731022047 0.0000000000000000 2.9925661691795984
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.12297505178334 17.137613862262167 0.0000000000000000 2.9718740800190462
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.58954501498538 17.615819283155187 0.0000000000000000 2.9563457612376758
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.90768650775293 17.928615619513138 0.0000000000000000 2.9466637669908935
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.06510359278838 18.057846294334183 0.0000000000000000 2.9432773288779130
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.05653995529889 17.996310208253615 0.0000000000000000 2.9463730237128352
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.88443709725219 17.748486968230267 0.0000000000000000 2.9557418006906766
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.55804625906457 17.329857520510558 0.0000000000000000 2.9710497340098647
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.09316916859144 16.764989519228550 0.0000000000000000 2.9916333369114647
|
||||
LIBCALLS 96
|
||||
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
|
||||
|
|
@ -37,8 +37,8 @@ using namespace FixConst;
|
|||
extern "C" {
|
||||
void latte(int *, int *, double *, int *, int *,
|
||||
double *, double *, double *, double *,
|
||||
double *, double *, double *, int*,
|
||||
double *, double *, double *, double *, bool *);
|
||||
double *, double *, double *, int *,
|
||||
double *, double *, double *, double *, int * , bool *);
|
||||
int latte_abiversion();
|
||||
}
|
||||
|
||||
|
|
@ -191,14 +191,18 @@ void FixLatte::init_list(int id, NeighList *ptr)
|
|||
|
||||
void FixLatte::setup(int vflag)
|
||||
{
|
||||
newsystem = 1;
|
||||
post_force(vflag);
|
||||
newsystem = 0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::min_setup(int vflag)
|
||||
{
|
||||
newsystem = 1;
|
||||
post_force(vflag);
|
||||
newsystem = 0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
@ -288,10 +292,10 @@ void FixLatte::post_force(int vflag)
|
|||
if (coulomb) forces = &flatte[0][0];
|
||||
else forces = &atom->f[0][0];
|
||||
int maxiter = -1;
|
||||
|
||||
|
||||
latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
|
||||
&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
|
||||
&atom->v[0][0],&update->dt,virial,&latteerror);
|
||||
&atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
|
||||
|
||||
if (latteerror) error->all(FLERR,"Internal LATTE problem");
|
||||
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ class FixLatte : public Fix {
|
|||
int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag;
|
||||
int eflag_caller;
|
||||
|
||||
int nmax;
|
||||
int nmax,newsystem;
|
||||
double *qpotential;
|
||||
double **flatte;
|
||||
double latte_energy;
|
||||
|
|
|
|||
Loading…
Reference in New Issue