Merge pull request #1475 from akohlmey/collected-small-changes (d8a30a96) · Commits · 郑智淋 / lammps

doc/src/Errors_messages.txt

+6 −0

Original line number	Diff line number	Diff line
		@@ -5828,6 +5828,12 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
		Must have periodic x,y dimensions and non-periodic z dimension to use
		2d slab option with pppm/disp. :dd

		{Incorrect conversion in format string} :dt

		A format style variable was not using either a %f, a %g, or a %e conversion.
		Or an immediate variable with format suffix was not using either
		a %f, a %g or a %e conversion in the format suffix. :dd

		{Incorrect element names in ADP potential file} :dt

		The element names in the ADP file do not match those requested. :dd

doc/src/Packages_details.txt

+21 −21

Original line number	Diff line number	Diff line
		@@ -208,7 +208,7 @@ available on your system.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#compress on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -358,7 +358,7 @@ developed the pair style.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#kim on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -404,7 +404,7 @@ lib/kokkos.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#kokkos on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -477,7 +477,7 @@ Cawkwell, Anders Niklasson, and Christian Negre.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#latte on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -654,7 +654,7 @@ University of Chicago.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#mscg on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -686,7 +686,7 @@ and Vincent Natoli (Stone Ridge Technolgy).
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#opt on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -743,7 +743,7 @@ connections at hinge points.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#poems on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -775,7 +775,7 @@ lib/python/README for more details.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#python on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -965,7 +965,7 @@ and LBNL.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#voronoi on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1017,7 +1017,7 @@ atomic information to continuum fields.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-atc on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1044,7 +1044,7 @@ model.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-awpmd on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1184,7 +1184,7 @@ Tribello.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-plumed on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1362,7 +1362,7 @@ H5MD format.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-h5md on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1400,7 +1400,7 @@ NOTE: the USER-INTEL package contains styles that require using the
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-intel on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1620,7 +1620,7 @@ at
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-molfile on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1660,7 +1660,7 @@ tools:
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-netcdf on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1704,7 +1704,7 @@ install/un-install the package and build LAMMPS in the usual manner:
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-omp on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1788,7 +1788,7 @@ without changes to LAMMPS itself.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-qmmm on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1846,7 +1846,7 @@ on your system.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-quip on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -1964,7 +1964,7 @@ Dynamics, Ernst Mach Institute, Germany).
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-smd on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]
		@@ -2090,7 +2090,7 @@ system.
		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		instructions"_Build_extras.html#user-vtk on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]

src/STUBS/mpi.c

+8 −0

Original line number	Diff line number	Diff line
		@@ -148,12 +148,20 @@ int MPI_Finalize()

		double MPI_Wtime()
		{
		#if defined(_MSC_VER)
		double t;

		t = GetTickCount();
		t /= 1000.0;
		return t;
		#else
		double time;
		struct timeval tv;

		gettimeofday(&tv,NULL);
		time = 1.0 * tv.tv_sec + 1.0e-6 * tv.tv_usec;
		return time;
		#endif
		}

		/* ---------------------------------------------------------------------- */

src/USER-REAXC/reaxc_tool_box.cpp

+8 −0

Original line number	Diff line number	Diff line
		@@ -34,8 +34,16 @@ double t_end;

		double Get_Time( )
		{
		#if defined(_MSC_VER)
		double t;

		t = GetTickCount();
		t /= 1000.0;
		return t;
		#else
		gettimeofday(&tim, NULL );
		return( tim.tv_sec + (tim.tv_usec / 1000000.0) );
		#endif
		}

		int Tokenize( char* s, char*** tok )

src/input.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,7 @@
		#include "accelerator_kokkos.h"
		#include "error.h"
		#include "memory.h"
		#include "utils.h"

		#ifdef _OPENMP
		#include <omp.h>
		@@ -526,6 +527,11 @@ void Input::substitute(char &str, char &str2, int &max, int &max2, int flag)
		*fmtflag='\0';
		}

		// quick check for proper format string

		if (!utils::strmatch(fmtstr,"%[0-9 ]*\\.[0-9]+[efgEFG]"))
		error->all(FLERR,"Incorrect conversion in format string");

		snprintf(immediate,256,fmtstr,variable->compute_equal(var));
		value = immediate;

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