-help ++
Print a brief help summary and a list of options compiled into this +executable for each LAMMPS style (atom_style, fix, compute, +pair_style, bond_style, etc). This can tell you if the command you +want to use was included via the appropriate package at compile time. +LAMMPS will print the info and immediately exit if this switch is +used. +
-in file
Specify a file to use as an input script. This is an optional switch @@ -1210,15 +1220,6 @@ Note that this is a required switch when running LAMMPS in multi-partition mode, since multiple processors cannot all read from stdin.
--help --
Print a brief help summary and a list of options compiled into this -executable for each LAMMPS style (atom_style, fix, compute, -pair_style, bond_style, etc). This can tell you if the command you -want to use was included via the appropriate package at compile time. -LAMMPS will print the info and immediately exit if this switch is -used. -
-kokkos on/off keyword/value ...
Explicitly enable or disable KOKKOS support, as provided by the KOKKOS @@ -1326,6 +1327,20 @@ references for specific cite-able features used during a LAMMPS run. See the citation page for more details.
+-package style args .... ++
Invoke the package command with style and args. The +syntax is the same as if the command appeared at the top of the input +script. For example "-package gpu 2" or "-pk gpu 2" is the same as +package gpu 2 in the input script. The possible styles +and args are documented on the package doc page. This +switch can be used multiple times, e.g. to set options for the +USER-INTEL and USER-OMP packages which can be used together. +
+Along with the "-suffix" command-line switch, this is a convenient +mechanism for invoking accelerator packages and their options without +having to edit an input script. +
-partition 8x2 4 5 ...
Invoke LAMMPS in multi-partition mode. When LAMMPS is run on P @@ -1484,7 +1499,7 @@ multi-partition mode, if the specified file is "none", then no screen output is performed. Option -pscreen will override the name of the partition screen files file.N.
--suffix style args +-suffix styleUse variants of various styles if they exist. The specified style can be cuda, gpu, intel, kk, omp, or opt. These refer to @@ -1494,51 +1509,61 @@ package, the "gpu" style to the GPU package, the "intel" style to the USER-INTEL package, the "kk" style to the KOKKOS package, the "opt" style to the OPT package, and the "omp" style to the USER-OMP package.
+Along with the "-package" command-line switch, this is a convenient +mechanism for invoking accelerator packages and their options without +having to edit an input script. +
As an example, all of the packages provide a pair_style lj/cut variant, with style names lj/cut/cuda, -lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, or lj/cut/opt. A -variant styles can be specified explicitly in your input script, -e.g. pair_style lj/cut/gpu. If the -suffix switch is used, you do not -need to modify your input script. The specified suffix -(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your -input script command creates a new atom, -pair, fix, compute, or -run style. If the variant version does not exist, -the standard version is created. +lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A +variant style can be specified explicitly in your input script, +e.g. pair_style lj/cut/gpu. If the -suffix switch is used the +specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended +whenever your input script command creates a new +atom, pair, fix, +compute, or run style. If the variant +version does not exist, the standard version is created.
For the GPU package, using this command-line switch also invokes the -default GPU settings, as if the command "package gpu force/neigh 0 0 -1" were used at the top of your input script. These settings can be -changed by using the package gpu command in your script -if desired. +default GPU settings, as if the command "package gpu 1" were used at +the top of your input script. These settings can be changed by using +the "-package gpu" command-line switch or the package +gpu command in your script.
-For the USER-INTEL package, using this command-line switch also invokes the -default USER-INTEL settings, as if the command "package intel * mixed -balance -1" were used at the top of your input script. These settings -can be changed by using the package intel command in -your script if desired. If the USER-OMP package is installed, the -intel suffix will make the omp suffix a second choice, if a requested -style is not available in the USER-INTEL package. +
For the USER-INTEL package, using this command-line switch also +invokes the default USER-INTEL settings, as if the command "package +intel 1" were used at the top of your input script. These settings +can be changed by using the "-package intel" command-line switch or +the package intel command in your script. If the +USER-OMP package is also installed, the intel suffix will make the omp +suffix a second choice, if a requested style is not available in the +USER-INTEL package. It will also invoke the default USER-OMP +settings, as if the command "package omp 0" were used at the top of +your input script. These settings can be changed by using the +"-package omp" command-line switch or the package omp +command in your script.
For the KOKKOS package, using this command-line switch also invokes -the default KOKKOS settings, as if the command "package kokkos neigh -full comm/exchange host comm/forward host " were used at the top of -your input script. These settings can be changed by using the -package kokkos command in your script if desired. +the default KOKKOS settings, as if the command "package kokkos" were +used at the top of your input script. These settings can be changed +by using the "-package kokkos" command-line switch or the package +kokkos command in your script.
For the OMP package, using this command-line switch also invokes the -default OMP settings, as if the command "package omp *" were used at +default OMP settings, as if the command "package omp 0" were used at the top of your input script. These settings can be changed by using -the package omp command in your script if desired. +the "-package omp" command-line switch or the package +omp command in your script.
-The suffix command can also be used to set a suffix and -it can also turn off or back on any suffix setting made via the -command line. +
The suffix command can also be used within an input +script to set a suffix, or to turn off or back on any suffix setting +made via the command line.
-var name value1 value2 ...Specify a variable that will be defined for substitution purposes when -the input script is read. "Name" is the variable name which can be a +the input script is read. This switch can be used multiple times to +define multiple variables. "Name" is the variable name which can be a single character (referenced as $x in the input script) or a full string (referenced as ${abc}). An index-style variable will be created and populated with the diff --git a/doc/Section_start.txt b/doc/Section_start.txt index 0ead566c7b..3878199337 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -1152,11 +1152,12 @@ letter abbreviation can be used: -c or -cuda -e or -echo --i or -in -h or -help +-i or -in -k or -kokkos -l or -log -nc or -nocite +-pk or -package -p or -partition -pl or -plog -ps or -pscreen @@ -1192,6 +1193,15 @@ can be useful to figure out which line of your script is causing an input error. The default value is {log}. The echo style can also be set by using the "echo"_echo.html command in the input script itself. +-help :pre + +Print a brief help summary and a list of options compiled into this +executable for each LAMMPS style (atom_style, fix, compute, +pair_style, bond_style, etc). This can tell you if the command you +want to use was included via the appropriate package at compile time. +LAMMPS will print the info and immediately exit if this switch is +used. + -in file :pre Specify a file to use as an input script. This is an optional switch @@ -1204,15 +1214,6 @@ Note that this is a required switch when running LAMMPS in multi-partition mode, since multiple processors cannot all read from stdin. --help :pre - -Print a brief help summary and a list of options compiled into this -executable for each LAMMPS style (atom_style, fix, compute, -pair_style, bond_style, etc). This can tell you if the command you -want to use was included via the appropriate package at compile time. -LAMMPS will print the info and immediately exit if this switch is -used. - -kokkos on/off keyword/value ... :pre Explicitly enable or disable KOKKOS support, as provided by the KOKKOS @@ -1320,6 +1321,20 @@ references for specific cite-able features used during a LAMMPS run. See the "citation page"_http://lammps.sandia.gov/cite.html for more details. +-package style args .... :pre + +Invoke the "package"_package.html command with style and args. The +syntax is the same as if the command appeared at the top of the input +script. For example "-package gpu 2" or "-pk gpu 2" is the same as +"package gpu 2"_package.html in the input script. The possible styles +and args are documented on the "package"_package.html doc page. This +switch can be used multiple times, e.g. to set options for the +USER-INTEL and USER-OMP packages which can be used together. + +Along with the "-suffix" command-line switch, this is a convenient +mechanism for invoking accelerator packages and their options without +having to edit an input script. + -partition 8x2 4 5 ... :pre Invoke LAMMPS in multi-partition mode. When LAMMPS is run on P @@ -1478,7 +1493,7 @@ multi-partition mode, if the specified file is "none", then no screen output is performed. Option -pscreen will override the name of the partition screen files file.N. --suffix style args :pre +-suffix style :pre Use variants of various styles if they exist. The specified style can be {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt}. These refer to @@ -1488,51 +1503,61 @@ package, the "gpu" style to the GPU package, the "intel" style to the USER-INTEL package, the "kk" style to the KOKKOS package, the "opt" style to the OPT package, and the "omp" style to the USER-OMP package. +Along with the "-package" command-line switch, this is a convenient +mechanism for invoking accelerator packages and their options without +having to edit an input script. + As an example, all of the packages provide a "pair_style lj/cut"_pair_lj.html variant, with style names lj/cut/cuda, -lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, or lj/cut/opt. A -variant styles can be specified explicitly in your input script, -e.g. pair_style lj/cut/gpu. If the -suffix switch is used, you do not -need to modify your input script. The specified suffix -(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your -input script command creates a new "atom"_atom_style.html, -"pair"_pair_style.html, "fix"_fix.html, "compute"_compute.html, or -"run"_run_style.html style. If the variant version does not exist, -the standard version is created. +lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A +variant style can be specified explicitly in your input script, +e.g. pair_style lj/cut/gpu. If the -suffix switch is used the +specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended +whenever your input script command creates a new +"atom"_atom_style.html, "pair"_pair_style.html, "fix"_fix.html, +"compute"_compute.html, or "run"_run_style.html style. If the variant +version does not exist, the standard version is created. For the GPU package, using this command-line switch also invokes the -default GPU settings, as if the command "package gpu force/neigh 0 0 -1" were used at the top of your input script. These settings can be -changed by using the "package gpu"_package.html command in your script -if desired. +default GPU settings, as if the command "package gpu 1" were used at +the top of your input script. These settings can be changed by using +the "-package gpu" command-line switch or the "package +gpu"_package.html command in your script. -For the USER-INTEL package, using this command-line switch also invokes the -default USER-INTEL settings, as if the command "package intel * mixed -balance -1" were used at the top of your input script. These settings -can be changed by using the "package intel"_package.html command in -your script if desired. If the USER-OMP package is installed, the -intel suffix will make the omp suffix a second choice, if a requested -style is not available in the USER-INTEL package. +For the USER-INTEL package, using this command-line switch also +invokes the default USER-INTEL settings, as if the command "package +intel 1" were used at the top of your input script. These settings +can be changed by using the "-package intel" command-line switch or +the "package intel"_package.html command in your script. If the +USER-OMP package is also installed, the intel suffix will make the omp +suffix a second choice, if a requested style is not available in the +USER-INTEL package. It will also invoke the default USER-OMP +settings, as if the command "package omp 0" were used at the top of +your input script. These settings can be changed by using the +"-package omp" command-line switch or the "package omp"_package.html +command in your script. For the KOKKOS package, using this command-line switch also invokes -the default KOKKOS settings, as if the command "package kokkos neigh -full comm/exchange host comm/forward host " were used at the top of -your input script. These settings can be changed by using the -"package kokkos"_package.html command in your script if desired. +the default KOKKOS settings, as if the command "package kokkos" were +used at the top of your input script. These settings can be changed +by using the "-package kokkos" command-line switch or the "package +kokkos"_package.html command in your script. For the OMP package, using this command-line switch also invokes the -default OMP settings, as if the command "package omp *" were used at +default OMP settings, as if the command "package omp 0" were used at the top of your input script. These settings can be changed by using -the "package omp"_package.html command in your script if desired. +the "-package omp" command-line switch or the "package +omp"_package.html command in your script. -The "suffix"_suffix.html command can also be used to set a suffix and -it can also turn off or back on any suffix setting made via the -command line. +The "suffix"_suffix.html command can also be used within an input +script to set a suffix, or to turn off or back on any suffix setting +made via the command line. -var name value1 value2 ... :pre Specify a variable that will be defined for substitution purposes when -the input script is read. "Name" is the variable name which can be a +the input script is read. This switch can be used multiple times to +define multiple variables. "Name" is the variable name which can be a single character (referenced as $x in the input script) or a full string (referenced as $\{abc\}). An "index-style variable"_variable.html will be created and populated with the