forked from lijiext/lammps
made latte.in compatible with v1.1.1 and updated log files
This commit is contained in:
Steven J. Plimpton
parent
3e58ebea4f
commit
cbfb751e92
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@ -129,12 +129,14 @@ region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE :pre
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so that you do not have to define (or discard) a temporary variable X.
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Additionally, the "immediate" expression may be followed by a colon,
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followed by a C-style format string, e.g. "%f" or "%.10g", which must be
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appropriate for formatting a double-precision floating-point value. The
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format string will be used to output the result of the variable evaluation,
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so you do not have to define a temporary "format-style variable"_variable.html.
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This may be used for formatting print output:
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Additionally, the "immediate" variable expression may be followed by a
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colon, followed by a C-style format string, e.g. ":%f" or ":%.10g".
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The format string must be appropriate for a double-precision
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floating-point value. The format string is used to output the result
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of the variable expression evaluation. If a format string is not
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specified a high-precision "%.20g" is used as the default.
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This can be useful for formatting print output to a desired precion:
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print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" :pre
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@ -35,8 +35,11 @@ fix 5 all dt/reset 5 NULL 0.001 0.5 emax 30 units box :pre
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[Description:]
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Reset the timestep size every N steps during a run, so that no atom
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moves further than Xmax, based on current atom velocities and forces,
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and (optionally) no atom's kinetic energy changes by more than Emax.
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moves further than the specified {Xmax} distance, based on current
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atom velocities and forces. Optionally an additional criterion is
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imposed by the {emax} keyword, so that no atom's kinetic energy
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changes by more than the specified {Emax}.
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This can be useful when starting from a configuration with overlapping
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atoms, where forces will be large. Or it can be useful when running
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an impact simulation where one or more high-energy atoms collide with
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@ -52,9 +55,12 @@ current velocity and force. Since performing this calculation exactly
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would require the solution to a quartic equation, a cheaper estimate
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is generated. The estimate is conservative in that the atom's
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displacement is guaranteed not to exceed {Xmax}, though it may be
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smaller. Also, if the {Emax} value is given, for each atom, the
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timestep is limited to a value that allows the atom's kinetic energy
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to change by at most {Emax}.
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smaller.
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In addition if the {emax} keyword is used, the specified {Emax} value
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is enforced as a limit on how much an atom's kinetic energy can
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change. If the timestep required is even smaller than for the {Xmax}
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displacement, then the smaller timestep is used.
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Given this putative timestep for each atom, the minimum timestep value
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across all atoms is computed. Then the {Tmin} and {Tmax} bounds are
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@ -93,4 +99,5 @@ minimization"_minimize.html.
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[Default:]
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The option defaults is units = lattice, and no kinetic energy change limit.
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The option defaults are units = lattice, and no emax kinetic energy
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limit.
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@ -305,9 +305,15 @@ string parameter is quoted.
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For the {format} style, an equal-style variable is specified along
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with a C-style format string, e.g. "%f" or "%.10g", which must be
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appropriate for formatting a double-precision floating-point value.
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This allows an equal-style variable to be formatted specifically for
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output as a string, e.g. by the "print"_print.html command, if the
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default format "%.15g" has too much precision.
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The default format is "%.15g". This variable style allows an
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equal-style variable to be formatted precisely when it is evaluated.
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If you simply wish to print a variable value with desired precision to
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the screen or logfile via the "print"_print.html or "fix
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print"_fix_print.html commands, you can also do this by specifying an
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"immediate" variable with a trailing colon and format string, as part
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of the string argument of those commands. This is explained in
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"Section 3.2"_Section_commands.html#cmd_2.
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For the {getenv} style, a single string is assigned to the variable
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which should be the name of an environment variable. When the
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@ -37,5 +37,6 @@ thermo_style custom step temp pe etotal press
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# minimization
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thermo 10
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min_style fire
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minimize 1.0e-9 1.0e-9 500 500
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min_style fire
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minimize 1.0e-4 1.0e-4 500 500
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@ -9,7 +9,7 @@ LATTE INPUT FILE
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#General controls
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CONTROL{
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XCONTROL= 1
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xControl= 1
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BASISTYPE= NONORTHO
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PARAMPATH= "./TBparam"
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KBT= 0.0
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@ -31,4 +31,3 @@ CONTROL{
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XBODISORDER= 5
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KON= 0
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}
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@ -1,406 +0,0 @@
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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
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15072431717670 13.849902902335046 0.0000000000000000 3.9653556077235628
|
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LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14958682134301 13.848772166382796 0.0000000000000000 3.9653762812719782
|
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LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14804481054080 13.847240065975685 0.0000000000000000 3.9654039257311324
|
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LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14614669298459 13.845355347298943 0.0000000000000000 3.9654372593625880
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14395200541782 13.843177681164811 0.0000000000000000 3.9654747563744728
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14152950027858 13.840775605612510 0.0000000000000000 3.9655146828204026
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13895477239572 13.838224210058369 0.0000000000000000 3.9655551214573213
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13630808318862 13.835602658269416 0.0000000000000000 3.9655940696401335
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13367156672246 13.832991646694552 0.0000000000000000 3.9656294961085377
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13112695791978 13.830470890853416 0.0000000000000000 3.9656594331001127
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12875304084571 13.828116721514562 0.0000000000000000 3.9656820468287637
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12662314462005 13.825999860613845 0.0000000000000000 3.9656956633599689
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12480303363179 13.824183432931337 0.0000000000000000 3.9656988576578489
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12334906554690 13.822721254684298 0.0000000000000000 3.9656905013961525
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12230649281338 13.821656427050725 0.0000000000000000 3.9656697961568699
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12170820445976 13.821020251989051 0.0000000000000000 3.9656362957330207
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12157378544725 13.820831478957400 0.0000000000000000 3.9655899465557289
|
||||
LIBCALLS 19
|
||||
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
|
||||
|
|
@ -1,406 +0,0 @@
|
|||
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
|
||||
|
|
@ -1,152 +0,0 @@
|
|||
LAMMPS (1 Sep 2017)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
min_style fire
|
||||
minimize 1.0e-9 1.0e-9 500 500
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95614 -104.95614 48229.712
|
||||
10 349.44219 -105.50971 -104.47083 62149.591
|
||||
20 1253.6752 -107.00898 -103.28182 116444.44
|
||||
30 134.63588 -107.56184 -107.16157 59854.143
|
||||
40 2.4043703 -108.15301 -108.14586 32685.77
|
||||
50 162.13426 -108.40551 -107.92349 62104.273
|
||||
60 134.03149 -108.70118 -108.30271 49400.525
|
||||
70 64.159014 -108.78034 -108.5896 37243.303
|
||||
80 240.49926 -109.10766 -108.39266 42158.884
|
||||
90 0.60467192 -109.61818 -109.61639 14107.515
|
||||
100 1.4691163 -109.65556 -109.65119 21596.775
|
||||
110 30.500628 -109.69267 -109.602 16104.639
|
||||
120 120.62379 -109.83749 -109.47888 9474.971
|
||||
130 8.4742975 -109.99986 -109.97467 10104.102
|
||||
140 3.4732679 -110.01209 -110.00176 11990.442
|
||||
150 24.749482 -110.04313 -109.96955 10851.569
|
||||
160 4.1106505 -110.13288 -110.12066 8257.3969
|
||||
170 0.0065628716 -110.18061 -110.18059 7876.8748
|
||||
180 2.0542078 -110.1837 -110.17759 7996.0533
|
||||
190 20.134782 -110.21071 -110.15085 7556.1811
|
||||
200 2.3397267 -110.3244 -110.31745 3767.062
|
||||
210 4.3544709 -110.34438 -110.33143 4889.145
|
||||
220 1.1872367 -110.37457 -110.37104 4162.6543
|
||||
230 2.2798399 -110.38081 -110.37403 4321.0943
|
||||
240 11.835907 -110.39611 -110.36092 4187.5757
|
||||
250 0.13741849 -110.41453 -110.41412 3720.7527
|
||||
260 4.2283185 -110.42036 -110.40779 3743.3494
|
||||
270 0.47243724 -110.44349 -110.44208 3172.1866
|
||||
280 0.06090137 -110.45428 -110.4541 3065.9348
|
||||
290 5.3413962 -110.46285 -110.44697 3121.2924
|
||||
300 8.2032986 -110.48519 -110.4608 2705.5001
|
||||
310 2.0783529 -110.48807 -110.48189 2740.7989
|
||||
320 16.629185 -110.51002 -110.46058 2581.7434
|
||||
330 0.19723065 -110.53444 -110.53385 1942.0228
|
||||
340 6.2758334 -110.54361 -110.52495 1924.0965
|
||||
350 1.4539052 -110.59108 -110.58676 -449.41056
|
||||
360 0.0514233 -110.60143 -110.60128 1284.8259
|
||||
370 1.7240145 -110.60394 -110.59881 1468.0004
|
||||
380 13.28516 -110.62337 -110.58387 1573.4714
|
||||
390 1.2247432 -110.63525 -110.63161 1113.4557
|
||||
400 0.3946985 -110.63694 -110.63576 1083.0801
|
||||
410 2.9831433 -110.641 -110.63213 1112.419
|
||||
420 0.068550589 -110.66029 -110.66009 897.09211
|
||||
430 0.83976182 -110.66259 -110.66009 918.69832
|
||||
440 4.4760907 -110.66844 -110.65513 915.24435
|
||||
450 1.2841241 -110.67482 -110.671 953.30422
|
||||
460 2.5707455 -110.68509 -110.67745 775.21273
|
||||
470 0.99721544 -110.68646 -110.6835 812.74984
|
||||
480 6.8379261 -110.69468 -110.67435 787.9705
|
||||
490 0.18134438 -110.69628 -110.69574 675.52792
|
||||
500 2.0946523 -110.69918 -110.69295 696.82065
|
||||
Loop time of 31.775 on 1 procs for 500 steps with 24 atoms
|
||||
|
||||
884.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-104.95614332 -110.698546127 -110.699182193
|
||||
Force two-norm initial, final = 19.119 0.234621
|
||||
Force max component initial, final = 11.7759 0.0903198
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 500 500
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00
|
||||
Bond | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.00
|
||||
Neigh | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00
|
||||
Comm | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00
|
||||
Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00
|
||||
Modify | 31.771 | 31.771 | 31.771 | 0.0 | 99.99
|
||||
Other | | 0.002469 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 71 ave 71 max 71 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 27 ave 27 max 27 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 27
|
||||
Ave neighs/atom = 1.125
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:31
|
||||
|
|
@ -0,0 +1,170 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# Simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.graphene.boxrel
|
||||
triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
32 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all box/relax iso 0.0 vmax 0.001
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom etotal
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 1
|
||||
fix 3 all print 1 "Total Energy ="
|
||||
min_style cg
|
||||
min_modify dmax 0.1
|
||||
min_modify line quadratic
|
||||
minimize 1.0e-4 1.0e-4 10000 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 11 9 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/newton/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
|
||||
TotEng
|
||||
-247.46002
|
||||
-247.67224
|
||||
-247.87937
|
||||
-248.08148
|
||||
-248.27865
|
||||
-248.47096
|
||||
-248.65851
|
||||
-248.84137
|
||||
-249.01964
|
||||
-249.19342
|
||||
-249.36281
|
||||
-249.52791
|
||||
-249.68883
|
||||
-249.8457
|
||||
-249.99865
|
||||
-250.1478
|
||||
-250.29332
|
||||
-250.43535
|
||||
-250.57409
|
||||
-250.70972
|
||||
-250.84247
|
||||
-250.97258
|
||||
-251.10035
|
||||
-251.2261
|
||||
-251.35021
|
||||
-251.47314
|
||||
-251.59543
|
||||
-251.71776
|
||||
-251.84096
|
||||
-251.9661
|
||||
-252.09459
|
||||
-252.22833
|
||||
-252.37003
|
||||
-252.52371
|
||||
-252.69578
|
||||
-252.89752
|
||||
-253.15197
|
||||
-253.52044
|
||||
-254.31418
|
||||
-255.6175
|
||||
-256.8162
|
||||
-258.1227
|
||||
-259.38401
|
||||
-260.74831
|
||||
-262.03991
|
||||
-263.5463
|
||||
-264.70486
|
||||
-267.69144
|
||||
-267.88682
|
||||
-269.03519
|
||||
-270.60187
|
||||
-270.65382
|
||||
-270.74279
|
||||
-271.55883
|
||||
-271.81248
|
||||
-271.87529
|
||||
-273.01494
|
||||
-273.23948
|
||||
-273.28719
|
||||
-273.35272
|
||||
-273.41591
|
||||
-273.46274
|
||||
-273.54755
|
||||
-273.58318
|
||||
-273.73111
|
||||
-273.75754
|
||||
Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms
|
||||
|
||||
1582.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-247.460020579 -273.731112592 -273.757543461
|
||||
Force two-norm initial, final = 201.608 9.43485
|
||||
Force max component initial, final = 188.924 2.41297
|
||||
Final line search alpha, max atom move = 0.000223273 0.00053875
|
||||
Iterations, force evaluations = 65 65
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00
|
||||
Bond | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00
|
||||
Neigh | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00
|
||||
Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00
|
||||
Output | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.00
|
||||
Modify | 39.412 | 39.412 | 39.412 | 0.0 | 99.99
|
||||
Other | | 0.00127 | | | 0.00
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 48 ave 48 max 48 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 48
|
||||
Ave neighs/atom = 1.5
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:40
|
||||
|
|
@ -0,0 +1,103 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
orthogonal box = (0 0 0) to (17.203 18.009 21.643)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
45 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 18 19 22
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.5064 | 0.5064 | 0.5064 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -251.26617 -251.26617 16.617234
|
||||
10 0.025263709 -251.26631 -251.26617 8.0576708
|
||||
20 0.034232467 -251.26636 -251.26617 1.6673442
|
||||
30 0.059079556 -251.2665 -251.26617 11.058458
|
||||
40 0.055499766 -251.26648 -251.26617 14.837775
|
||||
50 0.058499509 -251.2665 -251.26617 6.7183113
|
||||
60 0.071094535 -251.26657 -251.26617 6.6133687
|
||||
70 0.084309439 -251.26665 -251.26617 12.372721
|
||||
80 0.1089929 -251.26679 -251.26617 8.8355516
|
||||
90 0.11378257 -251.26681 -251.26617 5.1177922
|
||||
100 0.13003966 -251.26691 -251.26617 8.2431185
|
||||
Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms
|
||||
|
||||
Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
|
||||
1799.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00
|
||||
Bond | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00
|
||||
Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00
|
||||
Modify | 27.837 | 27.837 | 27.837 | 0.0 |100.00
|
||||
Other | | 0.0005403 | | | 0.00
|
||||
|
||||
Nlocal: 45 ave 45 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 59 ave 59 max 59 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 59
|
||||
Ave neighs/atom = 1.31111
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:28
|
||||
|
|
@ -0,0 +1,103 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95594 -104.95594 48236.006
|
||||
10 336.5303 -105.96026 -104.95976 97997.303
|
||||
20 529.06385 -106.53021 -104.95731 131520.49
|
||||
30 753.62616 -107.1995 -104.95898 49297.371
|
||||
40 716.6565 -107.08802 -104.95741 28307.272
|
||||
50 824.04417 -107.40822 -104.95835 102167.48
|
||||
60 933.56056 -107.73478 -104.95932 92508.792
|
||||
70 851.18518 -107.48766 -104.95711 13993.28
|
||||
80 999.80265 -107.93146 -104.95906 36700.417
|
||||
90 998.77707 -107.92569 -104.95634 107233.7
|
||||
100 1281.4446 -108.76961 -104.95989 49703.193
|
||||
Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
|
||||
|
||||
Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
|
||||
6459.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00
|
||||
Bond | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00
|
||||
Neigh | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00
|
||||
Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00
|
||||
Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00
|
||||
Modify | 10.637 | 10.637 | 10.637 | 0.0 | 99.99
|
||||
Other | | 0.00052 | | | 0.00
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 77 ave 77 max 77 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 31 ave 31 max 31 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 31
|
||||
Ave neighs/atom = 1.29167
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:10
|
||||
|
|
@ -0,0 +1,108 @@
|
|||
LAMMPS (11 May 2018)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
|
||||
min_style fire
|
||||
minimize 1.0e-4 1.0e-4 500 500
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95594 -104.95594 48236.006
|
||||
10 349.4534 -105.50948 -104.47056 62157.729
|
||||
20 1253.6636 -107.00863 -103.28151 116456.71
|
||||
30 134.64051 -107.56155 -107.16127 59864.196
|
||||
40 2.4044989 -108.1527 -108.14556 32695.648
|
||||
47 137.26885 -108.30413 -107.89603 60177.442
|
||||
Loop time of 6.42677 on 1 procs for 47 steps with 24 atoms
|
||||
|
||||
6481.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-104.955944301 -108.302982895 -108.304126127
|
||||
Force two-norm initial, final = 19.119 3.44609
|
||||
Force max component initial, final = 11.7758 1.3408
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 47 47
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00
|
||||
Bond | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00
|
||||
Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00
|
||||
Modify | 6.426 | 6.426 | 6.426 | 0.0 | 99.99
|
||||
Other | | 0.0004699 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 71 ave 71 max 71 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 37 ave 37 max 37 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 37
|
||||
Ave neighs/atom = 1.54167
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:06
|
||||
|
|
@ -497,7 +497,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
|
|||
beyond = ptr + strlen(var) + 3;
|
||||
value = variable->retrieve(var);
|
||||
|
||||
// immediate variable between parenthesis, e.g. $(1/2)
|
||||
// immediate variable between parenthesis, e.g. $(1/3) or $(1/3:%.6g)
|
||||
|
||||
} else if (*(ptr+1) == '(') {
|
||||
var = ptr+2;
|
||||
|
|
@ -516,17 +516,20 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
|
|||
if (var[i] == '\0') error->one(FLERR,"Invalid immediate variable");
|
||||
var[i] = '\0';
|
||||
beyond = ptr + strlen(var) + 3;
|
||||
// check if an inline format specifier was given
|
||||
|
||||
// check if an inline format specifier was appended with a colon
|
||||
|
||||
char fmtstr[64] = "%.20g";
|
||||
char *fmtflag;
|
||||
if ((fmtflag=strrchr(var, ':')) && (fmtflag[1]=='%')) {
|
||||
strncpy(fmtstr,&fmtflag[1],sizeof(fmtstr)-1);
|
||||
*fmtflag='\0';
|
||||
}
|
||||
|
||||
sprintf(immediate,fmtstr,variable->compute_equal(var));
|
||||
value = immediate;
|
||||
|
||||
// single character variable name, e.g. $a
|
||||
// single character variable name, e.g. $a
|
||||
|
||||
} else {
|
||||
var = ptr;
|
||||
|
|
|
|||
Loading…
Reference in New Issue