From 77789f9ed8a4772d4ef9a2940d800dbb20ba46a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 6 Sep 2020 00:07:53 -0400 Subject: [PATCH] small tweaks --- doc/src/Build_settings.rst | 22 ++++++++++++++-------- doc/src/_ext/tab_or_note.py | 2 +- 2 files changed, 15 insertions(+), 9 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 6a09e7d4bf..0c56b85c86 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -185,20 +185,25 @@ The default setting of "smallbig" is almost always adequate. .. tab:: CMake build + With CMake the choice of integer types is made via setting a + variable during configuration. + .. code-block:: bash -D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall + If the variable is not set explicitly, "smallbig" is used. + .. tab:: Traditional build - If you want a setting different from the default, you need to edit your - machine Makefile. + If you want a setting different from the default, you need to edit the + ``LMP_INC`` variable setting your machine Makefile. - .. code-block:: make + .. code-block:: make - LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL + LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL -The default setting is ``-DLAMMPS_SMALLBIG`` if nothing is specified + The default setting is ``-DLAMMPS_SMALLBIG`` if nothing is specified LAMMPS system size restrictions ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -218,7 +223,7 @@ The "bigbig" setting increases the latter two limits. It allows for: * image flags = roll over at about 1 million (2\^20) The "smallsmall" setting is only needed if your machine does not -support 8-byte integers. It allows for: +support 64-bit integers. It allows for: * total atom count = 2\^31 atoms (about 2 billion) * total timesteps = 2\^31 (about 2 billion) @@ -234,8 +239,9 @@ more than 2 billion atoms, you need the "bigbig" setting. Regardless of the total system size limits, the maximum number of atoms per MPI rank (local + ghost atoms) is limited to 2 billion for atomic -systems and 500 million for systems with bonds (due to using the 2 -upper bits of the local atom index for storing special bonds labels). +systems and 500 million for systems with bonds (the additional +restriction is due to using the 2 upper bits of the local atom index +in neighbor lists for storing special bonds info). Image flags store 3 values per atom in a single integer which count the number of times an atom has moved through the periodic box in each diff --git a/doc/src/_ext/tab_or_note.py b/doc/src/_ext/tab_or_note.py index da8d6b9c5c..43b70d6050 100644 --- a/doc/src/_ext/tab_or_note.py +++ b/doc/src/_ext/tab_or_note.py @@ -1,7 +1,7 @@ def replace_tabs_handler(app, docname, source): """ When builder is not 'html', remove 'tabs' directive - and replace 'tab' directive with 'admonition'""" + and replace any 'tab' directive with 'admonition'""" if app.builder.name != 'html': for i in range(len(source)): str = source[i].replace('.. tabs::','')