Merge pull request #1875 from akohlmey/collected-small-fixes (f9bee338) · Commits · 郑智淋 / lammps

doc/lammps.1

+7 −2

Original line number	Diff line number	Diff line
		@@ -11,13 +11,18 @@ or

		mpirun \-np 2
		.B lmp
		<input file> [OPTIONS] ...
		\-in <input file> [OPTIONS] ...

		or

		.B lmp
		\-r2data file.restart file.data

		or

		.B lmp
		\-h

		.SH DESCRIPTION
		.B LAMMPS
		is a classical molecular dynamics code, and an acronym for \fBL\fRarge-scale
		@@ -249,7 +254,7 @@ the chapter on errors in the
		manual gives some additional information about error messages, if possible.

		.SH COPYRIGHT
		© 2003--2019 Sandia Corporation
		© 2003--2020 Sandia Corporation

		This package is free software; you can redistribute it and/or modify
		it under the terms of the GNU General Public License version 2 as

doc/src/fix_ave_correlate_long.rst

+13 −10

Original line number	Diff line number	Diff line
		@@ -70,11 +70,12 @@ Examples
		Description
		"""""""""""

		This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`. However, this fix allows the
		efficient calculation of time correlation functions on the fly over
		extremely long time windows without too much CPU overhead, using a
		multiple-tau method :ref:`(Ramirez) <Ramirez>` that decreases the resolution
		of the stored correlation function with time.
		This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`.
		However, this fix allows the efficient calculation of time correlation
		functions on-the-fly over extremely long time windows with little
		additional CPU overhead, using a multiple-tau method
		:ref:`(Ramirez) <Ramirez>` that decreases the resolution of the stored
		correlation function with time. It is not a full drop-in replacement.

		The group specified with this command is ignored. However, note that
		specified values may represent calculations performed by computes and
		@@ -115,11 +116,13 @@ For the meaning of the additional optional keywords, see the :doc:`fix ave/corre

		Restart, fix\_modify, output, run start/stop, minimize info:

		Since this fix in intended for the calculation of time correlation
		functions over very long MD simulations, the information about this
		fix is written automatically to binary restart files, so that the time
		correlation calculation can continue in subsequent simulations. None
		of the fix\_modify options are relevant to this fix.
		Contrary to doc:`fix ave/correlate <fix_ave_correlate>`_ this fix
		does not provide access to its internal data to various output
		options. Since this fix in intended for the calculation of time
		correlation functions over very long MD simulations, the information
		about this fix is written automatically to binary restart files, so
		that the time correlation calculation can continue in subsequent
		simulations. None of the fix\_modify options are relevant to this fix.

		No parameter of this fix can be used with the start/stop keywords of
		the run command. This fix is not invoked during energy minimization.

src/GPU/pair_born_coul_long_gpu.cpp

+4 −0

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		@@ -177,6 +177,10 @@ void PairBornCoulLongGPU::init_style()
		error->all(FLERR,"Pair style requires a KSpace style");
		g_ewald = force->kspace->g_ewald;

		// setup force tables

		if (ncoultablebits) init_tables(cut_coul,cut_respa);

		int maxspecial=0;
		if (atom->molecular)
		maxspecial=atom->maxspecial;

src/GPU/pair_buck_coul_long_gpu.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -173,6 +173,10 @@ void PairBuckCoulLongGPU::init_style()
		error->all(FLERR,"Pair style requires a KSpace style");
		g_ewald = force->kspace->g_ewald;

		// setup force tables

		if (ncoultablebits) init_tables(cut_coul,cut_respa);

		int maxspecial=0;
		if (atom->molecular)
		maxspecial=atom->maxspecial;

src/GPU/pair_lj_class2_coul_long_gpu.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -170,6 +170,10 @@ void PairLJClass2CoulLongGPU::init_style()
		error->all(FLERR,"Pair style requires a KSpace style");
		g_ewald = force->kspace->g_ewald;

		// setup force tables

		if (ncoultablebits) init_tables(cut_coul,cut_respa);

		int maxspecial=0;
		if (atom->molecular)
		maxspecial=atom->maxspecial;

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