From cbfb751e92291b089bdf5affde8eb1fc0d162b31 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Thu, 21 Jun 2018 11:10:29 -0600 Subject: [PATCH] made latte.in compatible with v1.1.1 and updated log files --- doc/src/Section_commands.txt | 14 +- doc/src/fix_dt_reset.txt | 19 +- doc/src/variable.txt | 12 +- examples/latte/in.latte.water.min | 5 +- examples/latte/latte.in | 3 +- .../latte/log.19Sep17.latte.sucrose.g++.1 | 406 ------------------ examples/latte/log.19Sep17.latte.water.g++.1 | 406 ------------------ .../latte/log.19Sep17.latte.water.min.g++.1 | 152 ------- .../log.21Jun18.latte.graphene.boxrelax.g++.1 | 170 ++++++++ .../latte/log.21Jun18.latte.sucrose.g++.1 | 103 +++++ examples/latte/log.21Jun18.latte.water.g++.1 | 103 +++++ .../latte/log.21Jun18.latte.water.min.g++.1 | 108 +++++ src/input.cpp | 9 +- 13 files changed, 524 insertions(+), 986 deletions(-) delete mode 100644 examples/latte/log.19Sep17.latte.sucrose.g++.1 delete mode 100644 examples/latte/log.19Sep17.latte.water.g++.1 delete mode 100644 examples/latte/log.19Sep17.latte.water.min.g++.1 create mode 100644 examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 create mode 100644 examples/latte/log.21Jun18.latte.sucrose.g++.1 create mode 100644 examples/latte/log.21Jun18.latte.water.g++.1 create mode 100644 examples/latte/log.21Jun18.latte.water.min.g++.1 diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 1835d0505f..891abc2428 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -129,12 +129,14 @@ region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE :pre so that you do not have to define (or discard) a temporary variable X. -Additionally, the "immediate" expression may be followed by a colon, -followed by a C-style format string, e.g. "%f" or "%.10g", which must be -appropriate for formatting a double-precision floating-point value. The -format string will be used to output the result of the variable evaluation, -so you do not have to define a temporary "format-style variable"_variable.html. -This may be used for formatting print output: +Additionally, the "immediate" variable expression may be followed by a +colon, followed by a C-style format string, e.g. ":%f" or ":%.10g". +The format string must be appropriate for a double-precision +floating-point value. The format string is used to output the result +of the variable expression evaluation. If a format string is not +specified a high-precision "%.20g" is used as the default. + +This can be useful for formatting print output to a desired precion: print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" :pre diff --git a/doc/src/fix_dt_reset.txt b/doc/src/fix_dt_reset.txt index 1d46cea892..7605395ca0 100644 --- a/doc/src/fix_dt_reset.txt +++ b/doc/src/fix_dt_reset.txt @@ -35,8 +35,11 @@ fix 5 all dt/reset 5 NULL 0.001 0.5 emax 30 units box :pre [Description:] Reset the timestep size every N steps during a run, so that no atom -moves further than Xmax, based on current atom velocities and forces, -and (optionally) no atom's kinetic energy changes by more than Emax. +moves further than the specified {Xmax} distance, based on current +atom velocities and forces. Optionally an additional criterion is +imposed by the {emax} keyword, so that no atom's kinetic energy +changes by more than the specified {Emax}. + This can be useful when starting from a configuration with overlapping atoms, where forces will be large. Or it can be useful when running an impact simulation where one or more high-energy atoms collide with @@ -52,9 +55,12 @@ current velocity and force. Since performing this calculation exactly would require the solution to a quartic equation, a cheaper estimate is generated. The estimate is conservative in that the atom's displacement is guaranteed not to exceed {Xmax}, though it may be -smaller. Also, if the {Emax} value is given, for each atom, the -timestep is limited to a value that allows the atom's kinetic energy -to change by at most {Emax}. +smaller. + +In addition if the {emax} keyword is used, the specified {Emax} value +is enforced as a limit on how much an atom's kinetic energy can +change. If the timestep required is even smaller than for the {Xmax} +displacement, then the smaller timestep is used. Given this putative timestep for each atom, the minimum timestep value across all atoms is computed. Then the {Tmin} and {Tmax} bounds are @@ -93,4 +99,5 @@ minimization"_minimize.html. [Default:] -The option defaults is units = lattice, and no kinetic energy change limit. +The option defaults are units = lattice, and no emax kinetic energy +limit. diff --git a/doc/src/variable.txt b/doc/src/variable.txt index 3f432b3778..717c77c079 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -305,9 +305,15 @@ string parameter is quoted. For the {format} style, an equal-style variable is specified along with a C-style format string, e.g. "%f" or "%.10g", which must be appropriate for formatting a double-precision floating-point value. -This allows an equal-style variable to be formatted specifically for -output as a string, e.g. by the "print"_print.html command, if the -default format "%.15g" has too much precision. +The default format is "%.15g". This variable style allows an +equal-style variable to be formatted precisely when it is evaluated. + +If you simply wish to print a variable value with desired precision to +the screen or logfile via the "print"_print.html or "fix +print"_fix_print.html commands, you can also do this by specifying an +"immediate" variable with a trailing colon and format string, as part +of the string argument of those commands. This is explained in +"Section 3.2"_Section_commands.html#cmd_2. For the {getenv} style, a single string is assigned to the variable which should be the name of an environment variable. When the diff --git a/examples/latte/in.latte.water.min b/examples/latte/in.latte.water.min index 503e45a300..173afee96a 100644 --- a/examples/latte/in.latte.water.min +++ b/examples/latte/in.latte.water.min @@ -37,5 +37,6 @@ thermo_style custom step temp pe etotal press # minimization thermo 10 -min_style fire -minimize 1.0e-9 1.0e-9 500 500 + +min_style fire +minimize 1.0e-4 1.0e-4 500 500 diff --git a/examples/latte/latte.in b/examples/latte/latte.in index c5a1cb4714..e187676b7a 100644 --- a/examples/latte/latte.in +++ b/examples/latte/latte.in @@ -9,7 +9,7 @@ LATTE INPUT FILE #General controls CONTROL{ - XCONTROL= 1 + xControl= 1 BASISTYPE= NONORTHO PARAMPATH= "./TBparam" KBT= 0.0 @@ -31,4 +31,3 @@ CONTROL{ XBODISORDER= 5 KON= 0 } - diff --git a/examples/latte/log.19Sep17.latte.sucrose.g++.1 b/examples/latte/log.19Sep17.latte.sucrose.g++.1 deleted file mode 100644 index bc8843ef7f..0000000000 --- a/examples/latte/log.19Sep17.latte.sucrose.g++.1 +++ /dev/null @@ -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) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846 - LIBCALLS 1 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 3.9653428217526296 - 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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 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4b96bd2668..0000000000 --- a/examples/latte/log.19Sep17.latte.water.min.g++.1 +++ /dev/null @@ -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 diff --git a/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 b/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 new file mode 100644 index 0000000000..3a37136fd3 --- /dev/null +++ b/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 @@ -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 diff --git a/examples/latte/log.21Jun18.latte.sucrose.g++.1 b/examples/latte/log.21Jun18.latte.sucrose.g++.1 new file mode 100644 index 0000000000..cb4526587c --- /dev/null +++ b/examples/latte/log.21Jun18.latte.sucrose.g++.1 @@ -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 diff --git a/examples/latte/log.21Jun18.latte.water.g++.1 b/examples/latte/log.21Jun18.latte.water.g++.1 new file mode 100644 index 0000000000..0decce1f98 --- /dev/null +++ b/examples/latte/log.21Jun18.latte.water.g++.1 @@ -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 diff --git a/examples/latte/log.21Jun18.latte.water.min.g++.1 b/examples/latte/log.21Jun18.latte.water.min.g++.1 new file mode 100644 index 0000000000..1c8921fd60 --- /dev/null +++ b/examples/latte/log.21Jun18.latte.water.min.g++.1 @@ -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 diff --git a/src/input.cpp b/src/input.cpp index f2afa34287..f41c8458ea 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -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;