Loading doc/src/Section_commands.txt +4 −4 Original line number Diff line number Diff line Loading @@ -637,10 +637,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "rigid/nve (o)"_fix_rigid.html, "rigid/nvt (o)"_fix_rigid.html, "rigid/small (o)"_fix_rigid.html, "rigid/small/nph (o)"_fix_rigid.html, "rigid/small/npt (o)"_fix_rigid.html, "rigid/small/nve (o)"_fix_rigid.html, "rigid/small/nvt (o)"_fix_rigid.html, "rigid/small/nph"_fix_rigid.html, "rigid/small/npt"_fix_rigid.html, "rigid/small/nve"_fix_rigid.html, "rigid/small/nvt"_fix_rigid.html, "setforce (k)"_fix_setforce.html, "shake"_fix_shake.html, "spring"_fix_spring.html, Loading doc/src/compute_dihedral_local.txt +2 −2 Original line number Diff line number Diff line Loading @@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre Define a computation that calculates properties of individual dihedral interactions. The number of datums generated, aggregated across all processors, equals the number of angles in the system, modified by the group parameter as explained below. processors, equals the number of dihedral angles in the system, modified by the group parameter as explained below. The value {phi} is the dihedral angle, as defined in the diagram on the "dihedral_style"_dihedral_style.html doc page. Loading doc/src/create_atoms.txt +5 −3 Original line number Diff line number Diff line Loading @@ -227,16 +227,18 @@ the sinusoid would appear to be "smoother". Also note the use of the converts lattice spacings to distance. Click on the image for a larger version. dimension 2 variable x equal 100 variable y equal 25 lattice hex 0.8442 region box block 0 $x 0 $y -0.5 0.5 create_box 1 box :pre variable xx equal 0.0 variable yy equal 0.0 variable xx internal 0.0 variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" create_atoms 1 box var v set x xx set y yy :pre create_atoms 1 box var v set x xx set y yy write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) Loading doc/src/fix_rigid.txt +8 −2 Original line number Diff line number Diff line Loading @@ -7,11 +7,17 @@ :line fix rigid command :h3 fix rigid/omp command :h3 fix rigid/nve command :h3 fix rigid/nve/omp command :h3 fix rigid/nvt command :h3 fix rigid/nvt/omp command :h3 fix rigid/npt command :h3 fix rigid/npt/omp command :h3 fix rigid/nph command :h3 fix rigid/nph/omp command :h3 fix rigid/small command :h3 fix rigid/small/omp command :h3 fix rigid/nve/small command :h3 fix rigid/nvt/small command :h3 fix rigid/npt/small command :h3 Loading doc/src/print.txt +10 −3 Original line number Diff line number Diff line Loading @@ -14,10 +14,11 @@ print string keyword value :pre string = text string to print, which may contain variables :ulb,l zero or more keyword/value pairs may be appended :l keyword = {file} or {append} or {screen} :l keyword = {file} or {append} or {screen} or {universe} :l {file} value = filename {append} value = filename {screen} value = {yes} or {no} :pre {screen} value = {yes} or {no} {universe} value = {yes} or {no} :pre :ule [Examples:] Loading @@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat print Vol=$v append info.dat screen no print "The system volume is now $v" print 'The system volume is now $v' print "NEB calculation 1 complete" screen no universe yes print """ System volume = $v System temperature = $t Loading @@ -49,6 +51,11 @@ it does not exist. If the {screen} keyword is used, output to the screen and logfile can be turned on or off as desired. If the {universe} keyword is used, output to the global screen and logfile can be turned on or off as desired. In multi-partition calculations, the {screen} option and the corresponding output only apply to the screen and logfile of the individual partition. If you want the print command to be executed multiple times (with changing variable values), there are 3 options. First, consider using the "fix print"_fix_print.html command, which will print a string Loading @@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a [Default:] The option defaults are no file output and screen = yes. The option defaults are no file output, screen = yes, and universe = no. Loading
doc/src/Section_commands.txt +4 −4 Original line number Diff line number Diff line Loading @@ -637,10 +637,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "rigid/nve (o)"_fix_rigid.html, "rigid/nvt (o)"_fix_rigid.html, "rigid/small (o)"_fix_rigid.html, "rigid/small/nph (o)"_fix_rigid.html, "rigid/small/npt (o)"_fix_rigid.html, "rigid/small/nve (o)"_fix_rigid.html, "rigid/small/nvt (o)"_fix_rigid.html, "rigid/small/nph"_fix_rigid.html, "rigid/small/npt"_fix_rigid.html, "rigid/small/nve"_fix_rigid.html, "rigid/small/nvt"_fix_rigid.html, "setforce (k)"_fix_setforce.html, "shake"_fix_shake.html, "spring"_fix_spring.html, Loading
doc/src/compute_dihedral_local.txt +2 −2 Original line number Diff line number Diff line Loading @@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre Define a computation that calculates properties of individual dihedral interactions. The number of datums generated, aggregated across all processors, equals the number of angles in the system, modified by the group parameter as explained below. processors, equals the number of dihedral angles in the system, modified by the group parameter as explained below. The value {phi} is the dihedral angle, as defined in the diagram on the "dihedral_style"_dihedral_style.html doc page. Loading
doc/src/create_atoms.txt +5 −3 Original line number Diff line number Diff line Loading @@ -227,16 +227,18 @@ the sinusoid would appear to be "smoother". Also note the use of the converts lattice spacings to distance. Click on the image for a larger version. dimension 2 variable x equal 100 variable y equal 25 lattice hex 0.8442 region box block 0 $x 0 $y -0.5 0.5 create_box 1 box :pre variable xx equal 0.0 variable yy equal 0.0 variable xx internal 0.0 variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" create_atoms 1 box var v set x xx set y yy :pre create_atoms 1 box var v set x xx set y yy write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) Loading
doc/src/fix_rigid.txt +8 −2 Original line number Diff line number Diff line Loading @@ -7,11 +7,17 @@ :line fix rigid command :h3 fix rigid/omp command :h3 fix rigid/nve command :h3 fix rigid/nve/omp command :h3 fix rigid/nvt command :h3 fix rigid/nvt/omp command :h3 fix rigid/npt command :h3 fix rigid/npt/omp command :h3 fix rigid/nph command :h3 fix rigid/nph/omp command :h3 fix rigid/small command :h3 fix rigid/small/omp command :h3 fix rigid/nve/small command :h3 fix rigid/nvt/small command :h3 fix rigid/npt/small command :h3 Loading
doc/src/print.txt +10 −3 Original line number Diff line number Diff line Loading @@ -14,10 +14,11 @@ print string keyword value :pre string = text string to print, which may contain variables :ulb,l zero or more keyword/value pairs may be appended :l keyword = {file} or {append} or {screen} :l keyword = {file} or {append} or {screen} or {universe} :l {file} value = filename {append} value = filename {screen} value = {yes} or {no} :pre {screen} value = {yes} or {no} {universe} value = {yes} or {no} :pre :ule [Examples:] Loading @@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat print Vol=$v append info.dat screen no print "The system volume is now $v" print 'The system volume is now $v' print "NEB calculation 1 complete" screen no universe yes print """ System volume = $v System temperature = $t Loading @@ -49,6 +51,11 @@ it does not exist. If the {screen} keyword is used, output to the screen and logfile can be turned on or off as desired. If the {universe} keyword is used, output to the global screen and logfile can be turned on or off as desired. In multi-partition calculations, the {screen} option and the corresponding output only apply to the screen and logfile of the individual partition. If you want the print command to be executed multiple times (with changing variable values), there are 3 options. First, consider using the "fix print"_fix_print.html command, which will print a string Loading @@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a [Default:] The option defaults are no file output and screen = yes. The option defaults are no file output, screen = yes, and universe = no.
