From 4819ef9e1e2db9835d29279a870430dc6d17b7fe Mon Sep 17 00:00:00 2001
From: sjplimp
The file STUBS/mpi.cpp provides a CPU timer function called +
The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime() that calls gettimeofday() . If your system doesn't support gettimeofday() , you'll need to insert code to call another timer. Note that the ANSI-standard function clock() rolls over after diff --git a/doc/Section_start.txt b/doc/Section_start.txt index 31e425f113..4a62294c84 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -281,7 +281,7 @@ This should create a libmpi_stubs.a file suitable for linking to LAMMPS. If the build fails, you will need to edit the STUBS/Makefile for your platform. -The file STUBS/mpi.cpp provides a CPU timer function called +The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime() that calls gettimeofday() . If your system doesn't support gettimeofday() , you'll need to insert code to call another timer. Note that the ANSI-standard function clock() rolls over after diff --git a/doc/read_dump.html b/doc/read_dump.html index c570ff95b5..3bbf7c2d34 100644 --- a/doc/read_dump.html +++ b/doc/read_dump.html @@ -51,6 +51,10 @@
Examples:
read_dump dump.file 5000 x y z +read_dump dump.xyz 5 x y z format xyz box no +read_dump dump.xyz 10 x y z format molfile box no reader xyz "../plugins" +read_dump dump.dcd 0 x y z format molfile box yes reader dcd +read_dump dump.file 1000 x y z vx vy vz format molfile box yes reader lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile read_dump dump.file 5000 x y vx vy trim yes read_dump ../run7/dump.file.gz 10000 x y z box yes read_dump dump.xyz 5 x y z box no format xyz diff --git a/doc/read_dump.txt b/doc/read_dump.txt index 6eb99f571b..797639b0dc 100644 --- a/doc/read_dump.txt +++ b/doc/read_dump.txt @@ -41,6 +41,10 @@ keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled [Examples:] read_dump dump.file 5000 x y z +read_dump dump.xyz 5 x y z format xyz box no +read_dump dump.xyz 10 x y z format molfile box no reader xyz "../plugins" +read_dump dump.dcd 0 x y z format molfile box yes reader dcd +read_dump dump.file 1000 x y z vx vy vz format molfile box yes reader lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile read_dump dump.file 5000 x y vx vy trim yes read_dump ../run7/dump.file.gz 10000 x y z box yes read_dump dump.xyz 5 x y z box no format xyz diff --git a/doc/run_style.html b/doc/run_style.html index 49445df879..2cb3ceaee9 100644 --- a/doc/run_style.html +++ b/doc/run_style.html @@ -15,7 +15,7 @@run_style style args-
verlet args = none verlet/split args = none @@ -235,6 +235,28 @@ run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3
The respa/omp styles is a variant of respa adapted for use with +pair, bond, angle, dihedral, improper, or kspace styles with an omp +suffix. It is functionally to respa but performs additional required +operations. For more on omp styles see the +Section_accelerate of the manual. +Accelerated styles take the same arguments and should produce the same +results, except for round-off and precision issues. +
+The respa/omp style is part of the USER-OMP packages. It is only +enabled if LAMMPS was built with this package included. See the +Making LAMMPS section for more info. +
+You can specify respa/omp explicitly in your input script, or +you can use the -suffix command-line switch +when you invoke LAMMPS, or you can use the suffix +command in your input script. +
+See Section_accelerate of the manual for +more instructions on how to use the accelerated styles effectively. +
+Restrictions:
The verlet/split style can only be used if LAMMPS was built with the diff --git a/doc/run_style.txt b/doc/run_style.txt index b683f9c3c1..7c1deb744f 100644 --- a/doc/run_style.txt +++ b/doc/run_style.txt @@ -12,7 +12,7 @@ run_style command :h3 run_style style args :pre -style = {verlet} or {verlet/split} or {respa} :ulb,l +style = {verlet} or {verlet/split} or {respa} or {respa/omp} :ulb,l {verlet} args = none {verlet/split} args = none {respa} args = N n1 n2 ... keyword values ... @@ -230,6 +230,28 @@ run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 :pre :line +The {respa/omp} styles is a variant of {respa} adapted for use with +pair, bond, angle, dihedral, improper, or kspace styles with an {omp} +suffix. It is functionally to {respa} but performs additional required +operations. For more on {omp} styles see the +"Section_accelerate"_Section_accelerate.html of the manual. +Accelerated styles take the same arguments and should produce the same +results, except for round-off and precision issues. + +The {respa/omp} style is part of the USER-OMP packages. It is only +enabled if LAMMPS was built with this package included. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify {respa/omp} explicitly in your input script, or +you can use the "-suffix command-line switch"_Section_start.html#start_7 +when you invoke LAMMPS, or you can use the "suffix"_suffix.html +command in your input script. + +See "Section_accelerate"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] The {verlet/split} style can only be used if LAMMPS was built with the