forked from lijiext/lammps
Merge branch 'master' into cslib
This commit is contained in:
Steve Plimpton
commit
78301e5e93
|
|
@ -1,6 +1,7 @@
|
|||
*~
|
||||
*.o
|
||||
*.so
|
||||
*.lo
|
||||
*.cu_o
|
||||
*.ptx
|
||||
*_ptx.h
|
||||
|
|
@ -32,6 +33,7 @@ log.cite
|
|||
.Trashes
|
||||
ehthumbs.db
|
||||
Thumbs.db
|
||||
.clang-format
|
||||
|
||||
#cmake
|
||||
/build*
|
||||
|
|
|
|||
|
|
@ -43,6 +43,29 @@ function(validate_option name values)
|
|||
endif()
|
||||
endfunction(validate_option)
|
||||
|
||||
function(get_lammps_version version_header variable)
|
||||
file(READ ${version_header} line)
|
||||
set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}")
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}")
|
||||
string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}")
|
||||
string(STRIP ${day} day)
|
||||
string(STRIP ${month} month)
|
||||
string(STRIP ${year} year)
|
||||
list(FIND MONTHS "${month}" month)
|
||||
string(LENGTH ${day} day_length)
|
||||
string(LENGTH ${month} month_length)
|
||||
if(day_length EQUAL 1)
|
||||
set(day "0${day}")
|
||||
endif()
|
||||
if(month_length EQUAL 1)
|
||||
set(month "0${month}")
|
||||
endif()
|
||||
set(${variable} "${year}${month}${day}" PARENT_SCOPE)
|
||||
endfunction()
|
||||
|
||||
get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
|
||||
|
||||
# Cmake modules/macros are in a subdirectory to keep this file cleaner
|
||||
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
|
||||
|
||||
|
|
@ -121,10 +144,10 @@ if(BUILD_LIB)
|
|||
if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
|
||||
set(CMAKE_POSITION_INDEPENDENT_CODE ON)
|
||||
endif()
|
||||
set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
|
||||
mark_as_advanced(LIB_SUFFIX)
|
||||
if(LIB_SUFFIX)
|
||||
set(LIB_SUFFIX "_${LIB_SUFFIX}")
|
||||
set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
|
||||
mark_as_advanced(LAMMPS_LIB_SUFFIX)
|
||||
if(LAMMPS_LIB_SUFFIX)
|
||||
set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
|
|
@ -704,7 +727,9 @@ if(PKG_USER-OMP)
|
|||
set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
|
||||
${USER-OMP_SOURCES_DIR}/thr_omp.cpp
|
||||
${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
|
||||
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
|
||||
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
|
||||
${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
|
||||
add_definitions(-DLMP_USER_OMP)
|
||||
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
|
||||
|
||||
# detects styles which have USER-OMP version
|
||||
|
|
@ -1037,7 +1062,9 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
|
|||
######################################
|
||||
set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
|
||||
set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
|
||||
foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
|
||||
set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
|
||||
list(SORT temp_PKG_LIST)
|
||||
foreach(PKG ${temp_PKG_LIST})
|
||||
if(PKG_${PKG})
|
||||
set(temp "${temp} \"${PKG}\",\n")
|
||||
endif()
|
||||
|
|
@ -1062,14 +1089,14 @@ if(BUILD_LIB)
|
|||
if(LAMMPS_DEPS)
|
||||
add_dependencies(lammps ${LAMMPS_DEPS})
|
||||
endif()
|
||||
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX})
|
||||
if(BUILD_SHARED_LIBS)
|
||||
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
|
||||
install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||
install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
|
||||
configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
|
||||
endif()
|
||||
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})
|
||||
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
|
||||
install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||
install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
|
||||
configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
|
||||
configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Module)
|
||||
else()
|
||||
list(APPEND LMP_SOURCES ${LIB_SOURCES})
|
||||
endif()
|
||||
|
|
@ -1087,6 +1114,7 @@ if(BUILD_EXE)
|
|||
|
||||
set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
|
||||
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME lmp${LAMMPS_MACHINE}.1)
|
||||
if(ENABLE_TESTING)
|
||||
add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
|
||||
endif()
|
||||
|
|
@ -1156,7 +1184,7 @@ endif()
|
|||
# Install potential files in data directory
|
||||
###############################################################################
|
||||
set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
|
||||
install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials DESTINATION ${CMAKE_INSTALL_DATADIR}/lammps/potentials)
|
||||
install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials/ DESTINATION ${LAMMPS_POTENTIALS_DIR})
|
||||
|
||||
configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
|
||||
configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
|
||||
|
|
|
|||
|
|
@ -0,0 +1,48 @@
|
|||
# - Find liblammps
|
||||
# Find the native liblammps headers and libraries.
|
||||
#
|
||||
# The following variables will set:
|
||||
# LAMMPS_INCLUDE_DIRS - where to find lammps/library.h, etc.
|
||||
# LAMMPS_LIBRARIES - List of libraries when using lammps.
|
||||
# LAMMPS_API_DEFINES - lammps library api defines
|
||||
# LAMMPS_VERSION - lammps library version
|
||||
# LAMMPS_FOUND - True if liblammps found.
|
||||
#
|
||||
# In addition a LAMMPS::LAMMPS imported target is getting created.
|
||||
#
|
||||
# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
# http://lammps.sandia.gov, Sandia National Laboratories
|
||||
# Steve Plimpton, sjplimp@sandia.gov
|
||||
#
|
||||
# Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
# certain rights in this software. This software is distributed under
|
||||
# the GNU General Public License.
|
||||
#
|
||||
# See the README file in the top-level LAMMPS directory.
|
||||
#
|
||||
|
||||
find_package(PkgConfig)
|
||||
|
||||
pkg_check_modules(PC_LAMMPS liblammps@LAMMPS_LIB_SUFFIX@)
|
||||
find_path(LAMMPS_INCLUDE_DIR lammps/library.h HINTS ${PC_LAMMPS_INCLUDE_DIRS} @CMAKE_INSTALL_FULL_INCLUDEDIR@)
|
||||
|
||||
set(LAMMPS_VERSION @LAMMPS_VERSION@)
|
||||
set(LAMMPS_API_DEFINES @LAMMPS_API_DEFINES@)
|
||||
|
||||
find_library(LAMMPS_LIBRARY NAMES lammps@LAMMPS_LIB_SUFFIX@ HINTS ${PC_LAMMPS_LIBRARY_DIRS} @CMAKE_INSTALL_FULL_LIBDIR@)
|
||||
|
||||
set(LAMMPS_INCLUDE_DIRS "${LAMMPS_INCLUDE_DIR}")
|
||||
set(LAMMPS_LIBRARIES "${LAMMPS_LIBRARY}")
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set LAMMPS_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
find_package_handle_standard_args(LAMMPS REQUIRED_VARS LAMMPS_LIBRARY LAMMPS_INCLUDE_DIR VERSION_VAR LAMMPS_VERSION)
|
||||
|
||||
mark_as_advanced(LAMMPS_INCLUDE_DIR LAMMPS_LIBRARY)
|
||||
|
||||
if(LAMMPS_FOUND AND NOT TARGET LAMMPS::LAMMPS)
|
||||
add_library(LAMMPS::LAMMPS UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::LAMMPS PROPERTIES IMPORTED_LOCATION "${LAMMPS_LIBRARY}" INTERFACE_INCLUDE_DIRECTORIES "${LAMMPS_INCLUDE_DIR}" INTERFACE_COMPILE_DEFINITIONS "${LAMMPS_API_DEFINES}")
|
||||
endif()
|
||||
|
|
@ -48,8 +48,13 @@ function(CreateStyleHeader path filename)
|
|||
set(temp "")
|
||||
if(ARGC GREATER 2)
|
||||
list(REMOVE_AT ARGV 0 1)
|
||||
set(header_list)
|
||||
foreach(FNAME ${ARGV})
|
||||
get_filename_component(FNAME ${FNAME} NAME)
|
||||
list(APPEND header_list ${FNAME})
|
||||
endforeach()
|
||||
list(SORT header_list)
|
||||
foreach(FNAME ${header_list})
|
||||
set(temp "${temp}#include \"${FNAME}\"\n")
|
||||
endforeach()
|
||||
endif()
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH,
|
||||
# e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig
|
||||
|
||||
prefix=@CMAKE_INSTALL_FULL_PREFIX@
|
||||
prefix=@CMAKE_INSTALL_PREFIX@
|
||||
libdir=@CMAKE_INSTALL_FULL_LIBDIR@
|
||||
includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
|
||||
|
||||
|
|
@ -13,6 +13,6 @@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library
|
|||
URL: http://lammps.sandia.gov
|
||||
Version:
|
||||
Requires:
|
||||
Libs: -L${libdir} -llammps@LIB_SUFFIX@@
|
||||
Libs: -L${libdir} -llammps@LAMMPS_LIB_SUFFIX@
|
||||
Libs.private: -lm
|
||||
Cflags: -I${includedir} @LAMMPS_API_DEFINES@
|
||||
|
|
|
|||
|
|
@ -0,0 +1,45 @@
|
|||
.TH LAMMPS "2018-08-22"
|
||||
.SH NAME
|
||||
.B LAMMPS
|
||||
\- Molecular Dynamics Simulator.
|
||||
|
||||
.SH SYNOPSIS
|
||||
.B lmp
|
||||
-in in.file
|
||||
|
||||
or
|
||||
|
||||
mpirun \-np 2
|
||||
.B lmp
|
||||
-in in.file
|
||||
|
||||
.SH DESCRIPTION
|
||||
.B LAMMPS
|
||||
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
|
||||
Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft
|
||||
materials (biomolecules, polymers) and solid-state materials (metals,
|
||||
semiconductors) and coarse-grained or mesoscopic systems. It can be used to
|
||||
model atoms or, more generically, as a parallel particle simulator at the
|
||||
atomic, meso, or continuum scale.
|
||||
|
||||
See http://lammps.sandia.gov/ for documentation.
|
||||
|
||||
.SH OPTIONS
|
||||
See https://lammps.sandia.gov/doc/Run_options.html for details on
|
||||
command-line options.
|
||||
|
||||
.SH COPYRIGHT
|
||||
© 2003--2018 Sandia Corporation
|
||||
|
||||
This package is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 2 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This package is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
On Debian systems, the complete text of the GNU General
|
||||
Public License can be found in `/usr/share/common-licenses/GPL-2'.
|
||||
|
|
@ -33,6 +33,7 @@ OPT.
|
|||
"agni (o)"_pair_agni.html,
|
||||
"airebo (oi)"_pair_airebo.html,
|
||||
"airebo/morse (oi)"_pair_airebo.html,
|
||||
"atm"_pair_atm.html,
|
||||
"awpmd/cut"_pair_awpmd.html,
|
||||
"beck (go)"_pair_beck.html,
|
||||
"body/nparticle"_pair_body_nparticle.html,
|
||||
|
|
|
|||
Binary file not shown.
|
After Width: | Height: | Size: 5.3 KiB |
|
|
@ -0,0 +1,9 @@
|
|||
\documentclass[12pt]{article}
|
||||
|
||||
\begin{document}
|
||||
|
||||
\begin{equation}
|
||||
E=\nu\frac{1+3\cos\gamma_1\cos\gamma_2\cos\gamma_3}{r_{12}^3r_{23}^3r_{31}^3}
|
||||
\end{equation}
|
||||
|
||||
\end{document}
|
||||
Binary file not shown.
|
After Width: | Height: | Size: 31 KiB |
|
|
@ -1,7 +1,7 @@
|
|||
<!-- HTML_ONLY -->
|
||||
<HEAD>
|
||||
<TITLE>LAMMPS Users Manual</TITLE>
|
||||
<META NAME="docnumber" CONTENT="22 Aug 2018 version">
|
||||
<META NAME="docnumber" CONTENT="31 Aug 2018 version">
|
||||
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
|
||||
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
|
||||
</HEAD>
|
||||
|
|
@ -21,7 +21,7 @@
|
|||
:line
|
||||
|
||||
LAMMPS Documentation :c,h1
|
||||
22 Aug 2018 version :c,h2
|
||||
31 Aug 2018 version :c,h2
|
||||
|
||||
"What is a LAMMPS version?"_Manual_version.html
|
||||
|
||||
|
|
|
|||
|
|
@ -529,6 +529,7 @@ pair_write.html
|
|||
pair_adp.html
|
||||
pair_agni.html
|
||||
pair_airebo.html
|
||||
pair_atm.html
|
||||
pair_awpmd.html
|
||||
pair_beck.html
|
||||
pair_body_nparticle.html
|
||||
|
|
|
|||
|
|
@ -0,0 +1,164 @@
|
|||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Commands_all.html)
|
||||
|
||||
:line
|
||||
|
||||
pair_style atm command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style atm cutoff cutoff_triple :pre
|
||||
|
||||
cutoff = cutoff for each pair in 3-body interaction (distance units)
|
||||
cutoff_triple = additional cutoff applied to product of 3 pairwise distances (distance units) :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
pair_style atm 4.5 2.5
|
||||
pair_coeff * * * 0.072 :pre
|
||||
|
||||
pair_style hybrid/overlay lj/cut 6.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff 1 1 atm 1 0.064
|
||||
pair_coeff 1 1 atm 2 0.080
|
||||
pair_coeff 1 2 atm 2 0.100
|
||||
pair_coeff 2 2 atm 2 0.125 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {atm} style computes a 3-body "Axilrod-Teller-Muto"_#Axilrod
|
||||
potential for the energy E of a system of atoms as
|
||||
|
||||
:c,image(Eqs/pair_atm.jpg)
|
||||
|
||||
where nu is the three-body interaction strength. The distances
|
||||
between pairs of atoms r12, r23, r31 and the angles gamma1, gamma2,
|
||||
gamma3 are as shown in this diagram:
|
||||
|
||||
:c,image(JPG/pair_atm_dia.jpg)
|
||||
|
||||
Note that for the interaction between a triplet of atoms I,J,K, there
|
||||
is no "central" atom. The interaction is symmetric with respect to
|
||||
permutation of the three atoms. Thus the nu value is
|
||||
the same for all those permutations of the atom types of I,J,K
|
||||
and needs to be specified only once, as discussed below.
|
||||
|
||||
The {atm} potential is typically used in combination with a two-body
|
||||
potential using the "pair_style hybrid/overlay"_pair_hybrid.html
|
||||
command as in the example above.
|
||||
|
||||
The potential for a triplet of atom is calculated only if all 3
|
||||
distances r12, r23, r31 between the 3 atoms satisfy rIJ < cutoff.
|
||||
In addition, the product of the 3 distances r12*r23*r31 <
|
||||
cutoff_triple^3 is required, which excludes from calculation the
|
||||
triplets with small contribution to the interaction.
|
||||
|
||||
The following coefficients must be defined for each pair of atoms
|
||||
types via the "pair_coeff"_pair_coeff.html command as in the examples
|
||||
above, or in the restart files read by the
|
||||
"read_restart"_read_restart.html commands:
|
||||
|
||||
K = atom type of the third atom (1 to Ntypes)
|
||||
nu = prefactor (energy/distance^9 units) :ul
|
||||
|
||||
K can be specified in one of two ways. An explicit numeric value can
|
||||
be used, as in the 2nd example above. J <= K is required. LAMMPS
|
||||
sets the coefficients for the other 5 symmetric interactions to the
|
||||
same values. E.g. if I = 1, J = 2, K = 3, then these 6 values are set
|
||||
to the specified nu: nu123, nu132, nu213, nu231, nu312, nu321. This
|
||||
enforces the symmetry discussed above.
|
||||
|
||||
A wildcard asterisk can be used for K to set the coefficients for
|
||||
multiple triplets of atom types. This takes the form "*" or "*n" or
|
||||
"n*" or "m*n". If N = the number of atom types, then an asterisk with
|
||||
no numeric values means all types from 1 to N. A leading asterisk
|
||||
means all types from 1 to n (inclusive). A trailing asterisk means
|
||||
all types from n to N (inclusive). A middle asterisk means all types
|
||||
from m to n (inclusive). Note that only type triplets with J <= K are
|
||||
considered; if asterisks imply type triplets where K < J, they are
|
||||
ignored.
|
||||
|
||||
Note that a pair_coeff command can override a previous setting for the
|
||||
same I,J,K triplet. For example, these commands set nu for all I,J.K
|
||||
triplets, then overwrite nu for just the I,J,K = 2,3,4 triplet:
|
||||
|
||||
pair_coeff * * * 0.25
|
||||
pair_coeff 2 3 4 0.1 :pre
|
||||
|
||||
Note that for a simulation with a single atom type, only a single
|
||||
entry is required, e.g.
|
||||
|
||||
pair_coeff 1 1 1 0.25 :pre
|
||||
|
||||
For a simulation with two atom types, four pair_coeff commands will
|
||||
specify all possible nu values:
|
||||
|
||||
pair_coeff 1 1 1 nu1
|
||||
pair_coeff 1 1 2 nu2
|
||||
pair_coeff 1 2 2 nu3
|
||||
pair_coeff 2 2 2 nu4 :pre
|
||||
|
||||
For a simulation with three atom types, ten pair_coeff commands will
|
||||
specify all possible nu values:
|
||||
|
||||
pair_coeff 1 1 1 nu1
|
||||
pair_coeff 1 1 2 nu2
|
||||
pair_coeff 1 1 3 nu3
|
||||
pair_coeff 1 2 2 nu4
|
||||
pair_coeff 1 2 3 nu5
|
||||
pair_coeff 1 3 3 nu6
|
||||
pair_coeff 2 2 2 nu7
|
||||
pair_coeff 2 2 3 nu8
|
||||
pair_coeff 2 3 3 nu9
|
||||
pair_coeff 3 3 3 nu10 :pre
|
||||
|
||||
By default the nu value for all triplets is set to 0.0. Thus it is
|
||||
not required to provide pair_coeff commands that enumerate triplet
|
||||
interactions for all K types. If some I,J,K combination is not
|
||||
speficied, then there will be no 3-body ATM interactions for that
|
||||
combination and all its permutations. However, as with all pair
|
||||
styles, it is required to specify a pair_coeff command for all I,J
|
||||
combinations, else an error will result.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
This pair styles do not support the "pair_modify"_pair_modify.html
|
||||
mix, shift, table, and tail options.
|
||||
|
||||
This pair style writes its information to "binary restart
|
||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||
to be specified in an input script that reads a restart file.
|
||||
However, if the {atm} potential is used in combination with other
|
||||
potentials using the "pair_style hybrid/overlay"_pair_hybrid.html
|
||||
command then pair_coeff commands need to be re-specified
|
||||
in the restart input script.
|
||||
|
||||
This pair style can only be used via the {pair} keyword of the
|
||||
"run_style respa"_run_style.html command. It does not support the
|
||||
{inner}, {middle}, {outer} keywords.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This pair style is part of the MANYBODY package. It is only enabled
|
||||
if LAMMPS was built with that package. See the "Build
|
||||
package"_Build_package.html doc page for more info.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"pair_coeff"_pair_coeff.html
|
||||
|
||||
[Default:] none
|
||||
|
||||
:line
|
||||
|
||||
:link(Axilrod)
|
||||
[(Axilrod)]
|
||||
Axilrod and Teller, J Chem Phys, 11, 299 (1943);
|
||||
Muto, Nippon Sugaku-Buturigakkwaishi 17, 629 (1943).
|
||||
|
|
@ -103,6 +103,7 @@ pair"_Commands_pair.html doc page are followed by one or more of
|
|||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style airebo/morse"_pair_airebo.html - AIREBO with Morse instead of LJ
|
||||
"pair_style atm"_pair_atm.html - Axilrod-Teller-Muto potential
|
||||
"pair_style beck"_pair_beck.html - Beck potential
|
||||
"pair_style body/nparticle"_pair_body_nparticle.html - interactions between body particles
|
||||
"pair_style bop"_pair_bop.html - BOP potential of Pettifor
|
||||
|
|
|
|||
|
|
@ -8,6 +8,7 @@ Pair Styles :h1
|
|||
pair_adp
|
||||
pair_agni
|
||||
pair_airebo
|
||||
pair_atm
|
||||
pair_awpmd
|
||||
pair_beck
|
||||
pair_body_nparticle
|
||||
|
|
|
|||
|
|
@ -59,6 +59,7 @@ sub-directories:
|
|||
|
||||
accelerate: use of all the various accelerator packages
|
||||
airebo: polyethylene with AIREBO potential
|
||||
atm: Axilrod-Teller-Muto potential
|
||||
balance: dynamic load balancing, 2d system
|
||||
body: body particles, 2d system
|
||||
cmap: CMAP 5-body contributions to CHARMM force field
|
||||
|
|
|
|||
|
|
@ -0,0 +1,31 @@
|
|||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 10*$x
|
||||
variable yy equal 10*$y
|
||||
variable zz equal 10*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.65
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff * * atm * 0.072
|
||||
|
||||
mass * 1.0
|
||||
velocity all create 1.033 12345678 loop geom
|
||||
|
||||
fix 1 all nvt temp 1.033 1.033 0.05
|
||||
|
||||
timestep 0.002
|
||||
thermo 5
|
||||
|
||||
run 25
|
||||
|
|
@ -0,0 +1,100 @@
|
|||
LAMMPS (22 Aug 2018)
|
||||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 10*$x
|
||||
variable xx equal 10*1
|
||||
variable yy equal 10*$y
|
||||
variable yy equal 10*1
|
||||
variable zz equal 10*$z
|
||||
variable zz equal 10*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.65
|
||||
Lattice spacing in x,y,z = 1.83252 1.83252 1.83252
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 10 0 ${yy} 0 ${zz}
|
||||
region box block 0 10 0 10 0 ${zz}
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.00139618 secs
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff * * atm * 0.072
|
||||
|
||||
mass * 1.0
|
||||
velocity all create 1.033 12345678 loop geom
|
||||
|
||||
fix 1 all nvt temp 1.033 1.033 0.05
|
||||
|
||||
timestep 0.002
|
||||
thermo 5
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 4.8
|
||||
ghost atom cutoff = 4.8
|
||||
binsize = 2.4, bins = 8 8 8
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair lj/cut, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair atm, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.033 -4.8404387 0 -3.291326 -4.1332095
|
||||
5 1.0337247 -4.8402263 0 -3.290027 -4.1207962
|
||||
10 1.0355935 -4.8425889 0 -3.2895869 -4.0870158
|
||||
15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
|
||||
20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
|
||||
25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
|
||||
Loop time of 15.95 on 1 procs for 25 steps with 4000 atoms
|
||||
|
||||
Performance: 270.846 tau/day, 1.567 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 15.946 | 15.946 | 15.946 | 0.0 | 99.97
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01
|
||||
Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00
|
||||
Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.01
|
||||
Other | | 0.0006771 | | | 0.00
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10895 ave 10895 max 10895 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 640000 ave 640000 max 640000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1280000
|
||||
Ave neighs/atom = 320
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:16
|
||||
|
|
@ -0,0 +1,100 @@
|
|||
LAMMPS (22 Aug 2018)
|
||||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 10*$x
|
||||
variable xx equal 10*1
|
||||
variable yy equal 10*$y
|
||||
variable yy equal 10*1
|
||||
variable zz equal 10*$z
|
||||
variable zz equal 10*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.65
|
||||
Lattice spacing in x,y,z = 1.83252 1.83252 1.83252
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 10 0 ${yy} 0 ${zz}
|
||||
region box block 0 10 0 10 0 ${zz}
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000900984 secs
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff * * atm * 0.072
|
||||
|
||||
mass * 1.0
|
||||
velocity all create 1.033 12345678 loop geom
|
||||
|
||||
fix 1 all nvt temp 1.033 1.033 0.05
|
||||
|
||||
timestep 0.002
|
||||
thermo 5
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 4.8
|
||||
ghost atom cutoff = 4.8
|
||||
binsize = 2.4, bins = 8 8 8
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair lj/cut, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair atm, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.033 -4.8404387 0 -3.291326 -4.1332095
|
||||
5 1.0337247 -4.8402263 0 -3.290027 -4.1207962
|
||||
10 1.0355935 -4.8425889 0 -3.2895869 -4.0870158
|
||||
15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
|
||||
20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
|
||||
25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
|
||||
Loop time of 4.34636 on 4 procs for 25 steps with 4000 atoms
|
||||
|
||||
Performance: 993.935 tau/day, 5.752 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.9977 | 4.1036 | 4.209 | 4.9 | 94.41
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.13588 | 0.24134 | 0.34722 | 20.4 | 5.55
|
||||
Output | 0.00013757 | 0.00015104 | 0.00016761 | 0.0 | 0.00
|
||||
Modify | 0.00087953 | 0.00091547 | 0.00095582 | 0.0 | 0.02
|
||||
Other | | 0.0003656 | | | 0.01
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5835 ave 5835 max 5835 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 160000 ave 160000 max 160000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 320000 ave 320000 max 320000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1280000
|
||||
Ave neighs/atom = 320
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
|
|
@ -62,7 +62,7 @@ void FixNVEAsphere::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNVEAsphere::initial_integrate(int vflag)
|
||||
void FixNVEAsphere::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double dtfm;
|
||||
double inertia[3],omega[3];
|
||||
|
|
|
|||
|
|
@ -64,7 +64,7 @@ void FixNVEAsphereNoforce::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNVEAsphereNoforce::initial_integrate(int vflag)
|
||||
void FixNVEAsphereNoforce::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
AtomVecEllipsoid::Bonus *bonus;
|
||||
if (avec) bonus = avec->bonus;
|
||||
|
|
|
|||
|
|
@ -81,7 +81,7 @@ void FixNVELine::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNVELine::initial_integrate(int vflag)
|
||||
void FixNVELine::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double dtfm,dtirotate,length,theta;
|
||||
|
||||
|
|
|
|||
|
|
@ -75,7 +75,7 @@ void FixNVETri::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNVETri::initial_integrate(int vflag)
|
||||
void FixNVETri::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double dtfm;
|
||||
double omega[3];
|
||||
|
|
|
|||
|
|
@ -195,7 +195,7 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
|
|||
called by Molecule class which needs single body size
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double BodyNparticle::radius_body(int ninteger, int ndouble,
|
||||
double BodyNparticle::radius_body(int /*ninteger*/, int ndouble,
|
||||
int *ifile, double *dfile)
|
||||
{
|
||||
int nsub = ifile[0];
|
||||
|
|
@ -258,7 +258,7 @@ void BodyNparticle::output(int ibonus, int m, double *values)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int BodyNparticle::image(int ibonus, double flag1, double flag2,
|
||||
int BodyNparticle::image(int ibonus, double flag1, double /*flag2*/,
|
||||
int *&ivec, double **&darray)
|
||||
{
|
||||
double p[3][3];
|
||||
|
|
|
|||
|
|
@ -323,7 +323,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble,
|
|||
called by Molecule class which needs single body size
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double BodyRoundedPolygon::radius_body(int ninteger, int ndouble,
|
||||
double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble,
|
||||
int *ifile, double *dfile)
|
||||
{
|
||||
int nsub = ifile[0];
|
||||
|
|
@ -392,7 +392,7 @@ void BodyRoundedPolygon::output(int ibonus, int m, double *values)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int BodyRoundedPolygon::image(int ibonus, double flag1, double flag2,
|
||||
int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/,
|
||||
int *&ivec, double **&darray)
|
||||
{
|
||||
int j;
|
||||
|
|
|
|||
|
|
@ -96,7 +96,7 @@ int BodyRoundedPolyhedron::nedges(AtomVecBody::Bonus *bonus)
|
|||
{
|
||||
int nvertices = bonus->ivalue[0];
|
||||
int nedges = bonus->ivalue[1];
|
||||
int nfaces = bonus->ivalue[2];
|
||||
//int nfaces = bonus->ivalue[2];
|
||||
if (nvertices == 1) return 0;
|
||||
else if (nvertices == 2) return 1;
|
||||
return nedges; //(nvertices+nfaces-2); // Euler's polyon formula: V-E+F=2
|
||||
|
|
@ -381,7 +381,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
|
|||
called by Molecule class which needs single body size
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double BodyRoundedPolyhedron::radius_body(int ninteger, int ndouble,
|
||||
double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble,
|
||||
int *ifile, double *dfile)
|
||||
{
|
||||
int nsub = ifile[0];
|
||||
|
|
@ -460,10 +460,10 @@ void BodyRoundedPolyhedron::output(int ibonus, int m, double *values)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int BodyRoundedPolyhedron::image(int ibonus, double flag1, double flag2,
|
||||
int BodyRoundedPolyhedron::image(int ibonus, double flag1, double /*flag2*/,
|
||||
int *&ivec, double **&darray)
|
||||
{
|
||||
int j, nelements;
|
||||
int nelements;
|
||||
double p[3][3];
|
||||
double *x, rrad;
|
||||
|
||||
|
|
@ -488,7 +488,7 @@ int BodyRoundedPolyhedron::image(int ibonus, double flag1, double flag2,
|
|||
|
||||
nelements = nvertices;
|
||||
} else {
|
||||
int nfaces = bonus->ivalue[2];
|
||||
//int nfaces = bonus->ivalue[2];
|
||||
int nedges = bonus->ivalue[1]; //nvertices + nfaces - 2;
|
||||
if (nvertices == 2) nedges = 1; // special case: rods
|
||||
double* edge_ends = &bonus->dvalue[3*nvertices];
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@ void FixNVEBody::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNVEBody::initial_integrate(int vflag)
|
||||
void FixNVEBody::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double dtfm;
|
||||
double omega[3];
|
||||
|
|
|
|||
|
|
@ -204,7 +204,7 @@ void FixWallBodyPolygon::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixWallBodyPolygon::post_force(int vflag)
|
||||
void FixWallBodyPolygon::post_force(int /*vflag*/)
|
||||
{
|
||||
double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,rradi,wall_pos;
|
||||
int i,ni,npi,ifirst,nei,iefirst,side;
|
||||
|
|
@ -310,9 +310,6 @@ void FixWallBodyPolygon::post_force(int vflag)
|
|||
rsq = dx*dx + dy*dy + dz*dz;
|
||||
if (rsq > radius[i]*radius[i]) continue;
|
||||
|
||||
double r = sqrt(rsq);
|
||||
double rsqinv = 1.0 / rsq;
|
||||
|
||||
if (dnum[i] == 0) body2space(i);
|
||||
npi = dnum[i];
|
||||
ifirst = dfirst[i];
|
||||
|
|
@ -475,12 +472,11 @@ void FixWallBodyPolygon::body2space(int i)
|
|||
|
||||
int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos,
|
||||
double** x, double** f, double** torque, int side,
|
||||
Contact* contact_list, int &num_contacts, double* facc)
|
||||
Contact* contact_list, int &num_contacts, double* /*facc*/)
|
||||
{
|
||||
int ni, npi, ifirst, interact;
|
||||
double xpi[3], xpj[3], dist, eradi, rradi;
|
||||
double fx, fy, fz, rx, ry, rz;
|
||||
int nlocal = atom->nlocal;
|
||||
double xpi[3], eradi, rradi;
|
||||
double fx, fy, fz;
|
||||
|
||||
npi = dnum[i];
|
||||
ifirst = dfirst[i];
|
||||
|
|
@ -499,9 +495,9 @@ int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos,
|
|||
xpi[1] = x[i][1] + discrete[ifirst+ni][1];
|
||||
xpi[2] = x[i][2] + discrete[ifirst+ni][2];
|
||||
|
||||
int mode, contact, p2vertex;
|
||||
double d, R, hi[3], t, delx, dely, delz, fpair, shift;
|
||||
double xj[3], rij;
|
||||
int mode, contact;
|
||||
double d, R, hi[3], delx, dely, delz, fpair;
|
||||
double rij;
|
||||
|
||||
// compute the distance from the vertex xpi to the wall
|
||||
|
||||
|
|
@ -671,7 +667,7 @@ void FixWallBodyPolygon::contact_forces(Contact& contact, double j_a,
|
|||
double** x, double** v, double** angmom, double** f,
|
||||
double** torque, double* vwall, double* facc)
|
||||
{
|
||||
int ibody,ibonus,ifirst, jefirst, ni;
|
||||
int ibody,ibonus,ifirst, ni;
|
||||
double fx,fy,fz,delx,dely,delz,rsq,rsqinv;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double fn[3],ft[3],vi[3];
|
||||
|
|
|
|||
|
|
@ -211,9 +211,9 @@ void FixWallBodyPolyhedron::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixWallBodyPolyhedron::post_force(int vflag)
|
||||
void FixWallBodyPolyhedron::post_force(int /*vflag*/)
|
||||
{
|
||||
double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,rradi,wall_pos;
|
||||
double vwall[3],dx,dy,dz,del1,del2,rsq,eradi,rradi,wall_pos;
|
||||
int i,ni,npi,ifirst,nei,iefirst,nfi,iffirst,side;
|
||||
double facc[3];
|
||||
|
||||
|
|
@ -325,9 +325,6 @@ void FixWallBodyPolyhedron::post_force(int vflag)
|
|||
rsq = dx*dx + dy*dy + dz*dz;
|
||||
if (rsq > radius[i]*radius[i]) continue;
|
||||
|
||||
double r = sqrt(rsq);
|
||||
double rsqinv = 1.0 / rsq;
|
||||
|
||||
if (dnum[i] == 0) body2space(i);
|
||||
npi = dnum[i];
|
||||
ifirst = dfirst[i];
|
||||
|
|
@ -359,8 +356,7 @@ void FixWallBodyPolyhedron::post_force(int vflag)
|
|||
edge[iefirst+ni][5] = 0;
|
||||
}
|
||||
|
||||
int interact, num_contacts, done;
|
||||
double delta_a, delta_ua, j_a;
|
||||
int interact, num_contacts;
|
||||
Contact contact_list[MAX_CONTACTS];
|
||||
|
||||
num_contacts = 0;
|
||||
|
|
@ -485,7 +481,7 @@ void FixWallBodyPolyhedron::body2space(int i)
|
|||
---------------------------------------------------------------------- */
|
||||
|
||||
int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos,
|
||||
int side, double* vwall, double** x, double** v, double** f,
|
||||
int /*side*/, double* vwall, double** x, double** v, double** f,
|
||||
double** angmom, double** torque)
|
||||
{
|
||||
int mode;
|
||||
|
|
@ -545,12 +541,11 @@ int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos,
|
|||
---------------------------------------------------------------------- */
|
||||
|
||||
int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
|
||||
int side, double* vwall, double** x, double** f, double** torque,
|
||||
Contact* contact_list, int &num_contacts, double* facc)
|
||||
int side, double* vwall, double** x, double** /*f*/, double** /*torque*/,
|
||||
Contact* /*contact_list*/, int &/*num_contacts*/, double* /*facc*/)
|
||||
{
|
||||
int ni, nei, mode, contact;
|
||||
double rradi;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
nei = ednum[i];
|
||||
rradi = rounded_radius[i];
|
||||
|
|
@ -584,7 +579,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
|
|||
|
||||
int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index,
|
||||
double *xmi, double rounded_radius_i, double wall_pos,
|
||||
int side, double* vwall, int &contact)
|
||||
int /*side*/, double* vwall, int &contact)
|
||||
{
|
||||
int mode,ifirst,iefirst,npi1,npi2;
|
||||
double d1,d2,xpi1[3],xpi2[3],hi[3];
|
||||
|
|
@ -698,14 +693,14 @@ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index,
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixWallBodyPolyhedron::contact_forces(int ibody,
|
||||
double j_a, double *xi, double *xj, double delx, double dely, double delz,
|
||||
double j_a, double *xi, double * /*xj*/, double delx, double dely, double delz,
|
||||
double fx, double fy, double fz, double** x, double** v, double** angmom,
|
||||
double** f, double** torque, double* vwall)
|
||||
{
|
||||
int ibonus,jbonus;
|
||||
int ibonus;
|
||||
double fxt,fyt,fzt,rsq,rsqinv;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double fn[3],ft[3],vi[3],vj[3];
|
||||
double fn[3],ft[3],vi[3];
|
||||
double *quat, *inertia;
|
||||
AtomVecBody::Bonus *bonus;
|
||||
|
||||
|
|
@ -787,7 +782,7 @@ void FixWallBodyPolyhedron::contact_forces(Contact& contact, double j_a,
|
|||
double** x, double** v, double** angmom, double** f,
|
||||
double** torque, double* vwall, double* facc)
|
||||
{
|
||||
int ibody,ibonus,ifirst, jefirst, ni;
|
||||
int ibody,ibonus,ifirst,ni;
|
||||
double fx,fy,fz,delx,dely,delz,rsq,rsqinv;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double fn[3],ft[3],vi[3];
|
||||
|
|
|
|||
|
|
@ -105,10 +105,9 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
|
|||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
int ni,nj,npi,npj,ifirst,jfirst;
|
||||
int nei,nej,iefirst,jefirst;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fx,fy,fz;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl;
|
||||
double rsq,rsqinv,r,radi,radj,eradi,eradj,rradi,rradj,k_nij,k_naij;
|
||||
double xi[3],xj[3],fi[3],fj[3],ti[3],tj[3],facc[3];
|
||||
double *dxi,*dxj;
|
||||
double xi[3],xj[3],facc[3];
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
evdwl = 0.0;
|
||||
|
|
@ -598,7 +597,7 @@ void PairBodyRoundedPolygon::body2space(int i)
|
|||
|
||||
void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j,
|
||||
double delx, double dely, double delz, double rsq,
|
||||
double k_n, double k_na, double** x, double** v,
|
||||
double k_n, double k_na, double** /*x*/, double** v,
|
||||
double** f, int evflag)
|
||||
{
|
||||
double eradi,eradj,rradi,rradj;
|
||||
|
|
@ -709,9 +708,8 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
|
|||
int ni, npi, ifirst, nei, iefirst;
|
||||
int nj, npj, jfirst, nej, jefirst;
|
||||
double xpi[3], xpj[3], dist, eradi, eradj, rradi, rradj;
|
||||
double fx, fy, fz, rx, ry, rz, energy;
|
||||
double fx, fy, fz, energy;
|
||||
int interact;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
npi = dnum[i];
|
||||
ifirst = dfirst[i];
|
||||
|
|
@ -758,7 +756,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
|
|||
|
||||
int mode, contact, p2vertex;
|
||||
double d, R, hi[3], t, delx, dely, delz, fpair, shift;
|
||||
double xj[3], rij;
|
||||
double rij;
|
||||
|
||||
// loop through body j's edges
|
||||
|
||||
|
|
@ -781,6 +779,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
|
|||
if (mode == VERTEXI) p2vertex = edge[jefirst+nj][0];
|
||||
else if (mode == VERTEXJ) p2vertex = edge[jefirst+nj][1];
|
||||
|
||||
// double xj[3];
|
||||
// p2.body2space(p2vertex, xj);
|
||||
xpj[0] = x[j][0] + discrete[jfirst+p2vertex][0];
|
||||
xpj[1] = x[j][1] + discrete[jfirst+p2vertex][1];
|
||||
|
|
@ -1166,7 +1165,7 @@ int PairBodyRoundedPolygon::compute_distance_to_vertex(int ibody,
|
|||
|
||||
void PairBodyRoundedPolygon::contact_forces(Contact& contact, double j_a,
|
||||
double** x, double** v, double** angmom, double** f,
|
||||
double** torque, double &evdwl, double* facc)
|
||||
double** torque, double &/*evdwl*/, double* facc)
|
||||
{
|
||||
int ibody,jbody,ibonus,jbonus,ifirst,jefirst,ni,nj;
|
||||
double fx,fy,fz,delx,dely,delz,rsq,rsqinv;
|
||||
|
|
|
|||
|
|
@ -603,7 +603,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody,
|
|||
{
|
||||
double rradi,rradj,contact_dist;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,shift,energy;
|
||||
double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,energy;
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
|
||||
|
|
@ -685,7 +685,7 @@ void PairBodyRoundedPolyhedron::sphere_against_edge(int ibody, int jbody,
|
|||
{
|
||||
int ni,nei,ifirst,iefirst,npi1,npi2,ibonus;
|
||||
double xi1[3],xi2[3],vti[3],h[3],fn[3],ft[3],d,t;
|
||||
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,shift,energy;
|
||||
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,energy;
|
||||
double rradi,rradj,contact_dist;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double *quat, *inertia;
|
||||
|
|
@ -835,7 +835,7 @@ void PairBodyRoundedPolyhedron::sphere_against_face(int ibody, int jbody,
|
|||
{
|
||||
int ni,nfi,inside,ifirst,iffirst,npi1,npi2,npi3,ibonus,tmp;
|
||||
double xi1[3],xi2[3],xi3[3],ui[3],vi[3],vti[3],n[3],h[3],fn[3],ft[3],d;
|
||||
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,shift,energy;
|
||||
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,energy;
|
||||
double rradi,rradj,contact_dist;
|
||||
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
|
||||
double *quat, *inertia;
|
||||
|
|
@ -988,7 +988,7 @@ int PairBodyRoundedPolyhedron::edge_against_edge(int ibody, int jbody,
|
|||
int itype, int jtype, double** x, Contact* contact_list, int &num_contacts,
|
||||
double &evdwl, double* facc)
|
||||
{
|
||||
int ni,nei,nj,nej,contact,interact;
|
||||
int ni,nei,nj,nej,interact;
|
||||
double rradi,rradj,energy;
|
||||
|
||||
nei = ednum[ibody];
|
||||
|
|
@ -1045,7 +1045,7 @@ int PairBodyRoundedPolyhedron::edge_against_face(int ibody, int jbody,
|
|||
int itype, int jtype, double** x, Contact* contact_list, int &num_contacts,
|
||||
double &evdwl, double* facc)
|
||||
{
|
||||
int ni,nei,nj,nfj,contact,interact;
|
||||
int ni,nei,nj,nfj,interact;
|
||||
double rradi,rradj,energy;
|
||||
|
||||
nei = ednum[ibody];
|
||||
|
|
@ -1118,7 +1118,7 @@ int PairBodyRoundedPolyhedron::interaction_edge_to_edge(int ibody,
|
|||
int ifirst,iefirst,jfirst,jefirst,npi1,npi2,npj1,npj2,interact;
|
||||
double xi1[3],xi2[3],xpj1[3],xpj2[3];
|
||||
double r,t1,t2,h1[3],h2[3];
|
||||
double contact_dist, shift;
|
||||
double contact_dist;
|
||||
|
||||
double** x = atom->x;
|
||||
double** v = atom->v;
|
||||
|
|
@ -1314,7 +1314,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
|
|||
|
||||
// determine the intersection of the edge to the face
|
||||
|
||||
double hi1[3], hi2[3], d1, d2, contact_dist, shift;
|
||||
double hi1[3], hi2[3], d1, d2, contact_dist;
|
||||
int inside1 = 0;
|
||||
int inside2 = 0;
|
||||
|
||||
|
|
@ -2345,9 +2345,8 @@ void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list,
|
|||
void PairBodyRoundedPolyhedron::sanity_check()
|
||||
{
|
||||
|
||||
double x1[3],x2[3],x3[3],x4[3],h_a[3],h_b[3],d_a,d_b,u[3],v[3],n[3];
|
||||
double x1[3],x2[3],x3[3],x4[3],h_a[3],h_b[3],d_a,d_b;
|
||||
double a[3],b[3],t_a,t_b;
|
||||
int inside_a, inside_b;
|
||||
|
||||
x1[0] = 0; x1[1] = 3; x1[2] = 0;
|
||||
x2[0] = 3; x2[1] = 0; x2[2] = 0;
|
||||
|
|
@ -2364,9 +2363,11 @@ void PairBodyRoundedPolyhedron::sanity_check()
|
|||
h_a[0], h_a[1], h_a[2], h_b[0], h_b[1], h_b[2], t_a, t_b, d_a, d_b);
|
||||
*/
|
||||
/*
|
||||
int inside_a, inside_b;
|
||||
int mode = edge_face_intersect(x1, x2, x3, a, b, h_a, h_b, d_a, d_b,
|
||||
inside_a, inside_b);
|
||||
|
||||
double u[3],v[3],n[3];
|
||||
MathExtra::sub3(x2, x1, u);
|
||||
MathExtra::sub3(x3, x1, v);
|
||||
MathExtra::cross3(u, v, n);
|
||||
|
|
|
|||
|
|
@ -209,7 +209,7 @@ void BondClass2::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondClass2::single(int type, double rsq, int i, int j, double &fforce)
|
||||
double BondClass2::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
double dr = r - r0[type];
|
||||
|
|
|
|||
|
|
@ -633,7 +633,7 @@ void ImproperClass2::read_restart(FILE *fp)
|
|||
angle-angle interactions within improper
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ImproperClass2::angleangle(int eflag, int vflag)
|
||||
void ImproperClass2::angleangle(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i1,i2,i3,i4,i,j,k,n,type;
|
||||
double eimproper;
|
||||
|
|
|
|||
|
|
@ -377,8 +377,8 @@ void PairLJClass2::write_data_all(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairLJClass2::single(int i, int j, int itype, int jtype, double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
|
||||
double /*factor_coul*/, double factor_lj,
|
||||
double &fforce)
|
||||
{
|
||||
double r2inv,rinv,r3inv,r6inv,forcelj,philj;
|
||||
|
|
|
|||
|
|
@ -469,8 +469,8 @@ void PairColloid::write_data_all(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairColloid::single(int i, int j, int itype, int jtype, double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double PairColloid::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
|
||||
double /*factor_coul*/, double factor_lj,
|
||||
double &fforce)
|
||||
{
|
||||
double K[9],h[4],g[4];
|
||||
|
|
|
|||
|
|
@ -749,7 +749,7 @@ void PairLubricate::read_restart_settings(FILE *fp)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairLubricate::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
@ -797,7 +797,7 @@ void PairLubricate::unpack_forward_comm(int n, int first, double *buf)
|
|||
if type pair setting, return -2 if no type pairs are set
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int PairLubricate::pre_adapt(char *name, int ilo, int ihi, int jlo, int jhi)
|
||||
int PairLubricate::pre_adapt(char *name, int /*ilo*/, int /*ihi*/, int /*jlo*/, int /*jhi*/)
|
||||
{
|
||||
if (strcmp(name,"mu") == 0) return 0;
|
||||
return -1;
|
||||
|
|
@ -809,7 +809,7 @@ int PairLubricate::pre_adapt(char *name, int ilo, int ihi, int jlo, int jhi)
|
|||
if type pair setting, set I-J and J-I coeffs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLubricate::adapt(int which, int ilo, int ihi, int jlo, int jhi,
|
||||
void PairLubricate::adapt(int /*which*/, int /*ilo*/, int /*ihi*/, int /*jlo*/, int /*jhi*/,
|
||||
double value)
|
||||
{
|
||||
mu = value;
|
||||
|
|
|
|||
|
|
@ -2010,7 +2010,7 @@ void PairLubricateU::copy_uo_vec(int inum, double **f, double **torque,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairLubricateU::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -160,9 +160,9 @@ double PairYukawaColloid::init_one(int i, int j)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairYukawaColloid::single(int i, int j, int itype, int jtype,
|
||||
double PairYukawaColloid::single(int /*i*/, int /*j*/, int itype, int jtype,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double factor_lj,
|
||||
double &fforce)
|
||||
{
|
||||
double r,rinv,screening,forceyukawa,phi;
|
||||
|
|
|
|||
|
|
@ -83,7 +83,7 @@ void FixFreeze::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixFreeze::post_force(int vflag)
|
||||
void FixFreeze::post_force(int /*vflag*/)
|
||||
{
|
||||
double **f = atom->f;
|
||||
double **torque = atom->torque;
|
||||
|
|
@ -110,7 +110,7 @@ void FixFreeze::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixFreeze::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixFreeze::post_force_respa(int vflag, int /*ilevel*/, int /*iloop*/)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -302,7 +302,7 @@ void FixWallGran::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixWallGran::post_force(int vflag)
|
||||
void FixWallGran::post_force(int /*vflag*/)
|
||||
{
|
||||
int i,j;
|
||||
double dx,dy,dz,del1,del2,delxy,delr,rsq,rwall,meff;
|
||||
|
|
@ -446,7 +446,7 @@ void FixWallGran::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixWallGran::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixWallGran::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_force(vflag);
|
||||
}
|
||||
|
|
@ -1041,7 +1041,7 @@ void FixWallGran::grow_arrays(int nmax)
|
|||
copy values within local atom-based arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixWallGran::copy_arrays(int i, int j, int delflag)
|
||||
void FixWallGran::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
if (history)
|
||||
for (int m = 0; m < sheardim; m++)
|
||||
|
|
@ -1136,7 +1136,7 @@ int FixWallGran::maxsize_restart()
|
|||
size of atom nlocal's restart data
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int FixWallGran::size_restart(int nlocal)
|
||||
int FixWallGran::size_restart(int /*nlocal*/)
|
||||
{
|
||||
if (!history) return 0;
|
||||
return 1 + sheardim;
|
||||
|
|
|
|||
|
|
@ -130,7 +130,7 @@ void FixWallGranRegion::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixWallGranRegion::post_force(int vflag)
|
||||
void FixWallGranRegion::post_force(int /*vflag*/)
|
||||
{
|
||||
int i,m,nc,iwall;
|
||||
double dx,dy,dz,rsq,meff;
|
||||
|
|
@ -347,7 +347,7 @@ void FixWallGranRegion::grow_arrays(int nmax)
|
|||
copy values within local atom-based arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixWallGranRegion::copy_arrays(int i, int j, int delflag)
|
||||
void FixWallGranRegion::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
int m,n,iwall;
|
||||
|
||||
|
|
|
|||
|
|
@ -306,9 +306,9 @@ void PairGranHertzHistory::settings(int narg, char **arg)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairGranHertzHistory::single(int i, int j, int itype, int jtype,
|
||||
double PairGranHertzHistory::single(int i, int j, int /*itype*/, int /*jtype*/,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double radi,radj,radsum;
|
||||
|
|
|
|||
|
|
@ -219,8 +219,8 @@ void PairGranHooke::compute(int eflag, int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairGranHooke::single(int i, int j, int itype, int jtype, double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double PairGranHooke::single(int i, int j, int /*itype*/, int /*jtype*/, double rsq,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double radi,radj,radsum,r,rinv,rsqinv;
|
||||
|
|
|
|||
|
|
@ -587,9 +587,9 @@ void PairGranHookeHistory::reset_dt()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairGranHookeHistory::single(int i, int j, int itype, int jtype,
|
||||
double PairGranHookeHistory::single(int i, int j, int /*itype*/, int /*jtype*/,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double radi,radj,radsum;
|
||||
|
|
@ -746,7 +746,7 @@ double PairGranHookeHistory::single(int i, int j, int itype, int jtype,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairGranHookeHistory::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -338,9 +338,9 @@ void PairCoulLong::read_restart_settings(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairCoulLong::single(int i, int j, int itype, int jtype,
|
||||
double PairCoulLong::single(int i, int j, int /*itype*/, int /*jtype*/,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double factor_coul, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r2inv,r,grij,expm2,t,erfc,prefactor;
|
||||
|
|
|
|||
|
|
@ -169,9 +169,9 @@ void PairCoulMSM::compute(int eflag, int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairCoulMSM::single(int i, int j, int itype, int jtype,
|
||||
double PairCoulMSM::single(int i, int j, int /*itype*/, int /*jtype*/,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double factor_coul, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r2inv,r,egamma,fgamma,prefactor;
|
||||
|
|
|
|||
|
|
@ -8052,7 +8052,7 @@ void PPPMDisp::compute_rho_coeff(FFT_SCALAR **coeff , FFT_SCALAR **dcoeff,
|
|||
extended to non-neutral systems (J. Chem. Phys. 131, 094107).
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PPPMDisp::slabcorr(int eflag)
|
||||
void PPPMDisp::slabcorr(int /*eflag*/)
|
||||
{
|
||||
// compute local contribution to global dipole moment
|
||||
|
||||
|
|
|
|||
|
|
@ -234,7 +234,7 @@ struct remap_plan_3d *remap_3d_create_plan(
|
|||
int in_klo, int in_khi,
|
||||
int out_ilo, int out_ihi, int out_jlo, int out_jhi,
|
||||
int out_klo, int out_khi,
|
||||
int nqty, int permute, int memory, int precision, int usecollective)
|
||||
int nqty, int permute, int memory, int /*precision*/, int usecollective)
|
||||
|
||||
{
|
||||
|
||||
|
|
|
|||
|
|
@ -189,7 +189,7 @@ void FixLatte::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::init_list(int id, NeighList *ptr)
|
||||
void FixLatte::init_list(int /*id*/, NeighList * /*ptr*/)
|
||||
{
|
||||
// list = ptr;
|
||||
}
|
||||
|
|
@ -223,13 +223,13 @@ void FixLatte::setup_pre_reverse(int eflag, int vflag)
|
|||
integrate electronic degrees of freedom
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::initial_integrate(int vflag) {}
|
||||
void FixLatte::initial_integrate(int /*vflag*/) {}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
store eflag, so can use it in post_force to tally per-atom energies
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::pre_reverse(int eflag, int vflag)
|
||||
void FixLatte::pre_reverse(int eflag, int /*vflag*/)
|
||||
{
|
||||
eflag_caller = eflag;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -159,7 +159,7 @@ void FixQEQComb::min_post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixQEQComb::post_force(int vflag)
|
||||
void FixQEQComb::post_force(int /*vflag*/)
|
||||
{
|
||||
int i,ii,iloop,loopmax,inum,*ilist;
|
||||
double heatpq,qmass,dtq,dtq2;
|
||||
|
|
@ -276,7 +276,7 @@ void FixQEQComb::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixQEQComb::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixQEQComb::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == ilevel_respa) post_force(vflag);
|
||||
}
|
||||
|
|
@ -293,7 +293,7 @@ double FixQEQComb::memory_usage()
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixQEQComb::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -424,7 +424,7 @@ void PairADP::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairADP::settings(int narg, char **arg)
|
||||
void PairADP::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -521,7 +521,7 @@ void PairADP::init_style()
|
|||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairADP::init_one(int i, int j)
|
||||
double PairADP::init_one(int /*i*/, int /*j*/)
|
||||
{
|
||||
// single global cutoff = max of cut from all files read in
|
||||
// for funcfl could be multiple files
|
||||
|
|
@ -935,7 +935,7 @@ void PairADP::grab(FILE *fp, int n, double *list)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairADP::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -425,7 +425,7 @@ void PairAIREBO::REBO_neigh()
|
|||
REBO forces and energy
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairAIREBO::FREBO(int eflag, int vflag)
|
||||
void PairAIREBO::FREBO(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i,j,k,m,ii,inum,itype,jtype;
|
||||
tagint itag,jtag;
|
||||
|
|
@ -524,7 +524,7 @@ void PairAIREBO::FREBO(int eflag, int vflag)
|
|||
find 3- and 4-step paths between atoms I,J via REBO neighbor lists
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairAIREBO::FLJ(int eflag, int vflag)
|
||||
void PairAIREBO::FLJ(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i,j,k,m,ii,jj,kk,mm,inum,jnum,itype,jtype,ktype,mtype;
|
||||
int atomi,atomj,atomk,atomm;
|
||||
|
|
@ -893,7 +893,7 @@ void PairAIREBO::FLJ(int eflag, int vflag)
|
|||
torsional forces and energy
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairAIREBO::TORSION(int eflag, int vflag)
|
||||
void PairAIREBO::TORSION(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i,j,k,l,ii,inum;
|
||||
tagint itag,jtag;
|
||||
|
|
@ -2116,7 +2116,7 @@ but of the vector r_ij.
|
|||
|
||||
*/
|
||||
|
||||
double PairAIREBO::bondorderLJ(int i, int j, double rij_mod[3], double rijmag_mod,
|
||||
double PairAIREBO::bondorderLJ(int i, int j, double /*rij_mod*/[3], double rijmag_mod,
|
||||
double VA, double rij[3], double rijmag,
|
||||
double **f, int vflag_atom)
|
||||
{
|
||||
|
|
|
|||
|
|
@ -0,0 +1,374 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Sergey Lishchuk
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <cmath>
|
||||
#include "pair_atm.h"
|
||||
#include "atom.h"
|
||||
#include "citeme.h"
|
||||
#include "comm.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "memory.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neigh_request.h"
|
||||
#include "neighbor.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
static const char cite_atm_package[] =
|
||||
"ATM package:\n\n"
|
||||
"@Article{Lishchuk:2012:164501,\n"
|
||||
" author = {S. V. Lishchuk},\n"
|
||||
" title = {Role of three-body interactions in formation of bulk viscosity in liquid argon},\n"
|
||||
" journal = {J.~Chem.~Phys.},\n"
|
||||
" year = 2012,\n"
|
||||
" volume = 136,\n"
|
||||
" pages = {164501}\n"
|
||||
"}\n\n";
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairATM::PairATM(LAMMPS *lmp) : Pair(lmp)
|
||||
{
|
||||
if (lmp->citeme) lmp->citeme->add(cite_atm_package);
|
||||
|
||||
single_enable = 0;
|
||||
restartinfo = 1;
|
||||
one_coeff = 0;
|
||||
manybody_flag = 1;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
check if allocated, since class can be destructed when incomplete
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
PairATM::~PairATM()
|
||||
{
|
||||
if (copymode) return;
|
||||
|
||||
if (allocated) {
|
||||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
memory->destroy(nu);
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
workhorse routine that computes pairwise interactions
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
|
||||
double xi,yi,zi,evdwl;
|
||||
double rij2,rik2,rjk2;
|
||||
double rij[3],rik[3],rjk[3],fj[3],fk[3];
|
||||
double nu_local;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
evdwl = 0.0;
|
||||
if (eflag || vflag) ev_setup(eflag,vflag);
|
||||
else evflag = vflag_fdotr = 0;
|
||||
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
int *type = atom->type;
|
||||
|
||||
double cutoff_squared = cut_global*cut_global;
|
||||
double triple = cut_triple*cut_triple*cut_triple;
|
||||
double cutoff_triple_sixth = triple*triple;
|
||||
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// triple loop over local atoms and neighbors twice
|
||||
// must compute each IJK triplet interaction exactly once
|
||||
// by proc that owns the triplet atom with smallest x coord
|
||||
// special logic to break ties if multiple atoms have same x or y coords
|
||||
// inner two loops for jj=1,Jnum and kk=jj+1,Jnum insure
|
||||
// the pair of other 2 non-minimum-x atoms is only considered once
|
||||
// triplet geometry criteria for calculation:
|
||||
// each pair distance <= cutoff
|
||||
// produce of 3 pair distances <= cutoff_triple^3
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
xi = x[i][0];
|
||||
yi = x[i][1];
|
||||
zi = x[i][2];
|
||||
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
jnumm1 = jnum - 1;
|
||||
|
||||
for (jj = 0; jj < jnumm1; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
|
||||
rij[0] = x[j][0] - xi;
|
||||
if (rij[0] < 0.0) continue;
|
||||
rij[1] = x[j][1] - yi;
|
||||
if (rij[0] == 0.0 and rij[1] < 0.0) continue;
|
||||
rij[2] = x[j][2] - zi;
|
||||
if (rij[0] == 0.0 and rij[1] == 0.0 and rij[2] < 0.0) continue;
|
||||
rij2 = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
if (rij2 > cutoff_squared) continue;
|
||||
|
||||
for (kk = jj+1; kk < jnum; kk++) {
|
||||
k = jlist[kk];
|
||||
k &= NEIGHMASK;
|
||||
|
||||
rik[0] = x[k][0] - xi;
|
||||
if (rik[0] < 0.0) continue;
|
||||
rik[1] = x[k][1] - yi;
|
||||
if (rik[0] == 0.0 and rik[1] < 0.0) continue;
|
||||
rik[2] = x[k][2] - zi;
|
||||
if (rik[0] == 0.0 and rik[1] == 0.0 and rik[2] < 0.0) continue;
|
||||
rik2 = rik[0]*rik[0] + rik[1]*rik[1] + rik[2]*rik[2];
|
||||
if (rik2 > cutoff_squared) continue;
|
||||
|
||||
rjk[0] = x[k][0] - x[j][0];
|
||||
rjk[1] = x[k][1] - x[j][1];
|
||||
rjk[2] = x[k][2] - x[j][2];
|
||||
rjk2 = rjk[0]*rjk[0] + rjk[1]*rjk[1] + rjk[2]*rjk[2];
|
||||
if (rjk2 > cutoff_squared) continue;
|
||||
|
||||
double r6 = rij2*rjk2*rik2;
|
||||
if (r6 > cutoff_triple_sixth) continue;
|
||||
|
||||
nu_local = nu[type[i]][type[j]][type[k]];
|
||||
if (nu_local == 0.0) continue;
|
||||
|
||||
interaction_ddd(nu_local,
|
||||
r6,rij2,rik2,rjk2,rij,rik,rjk,fj,fk,eflag,evdwl);
|
||||
|
||||
f[i][0] -= fj[0] + fk[0];
|
||||
f[i][1] -= fj[1] + fk[1];
|
||||
f[i][2] -= fj[2] + fk[2];
|
||||
f[j][0] += fj[0];
|
||||
f[j][1] += fj[1];
|
||||
f[j][2] += fj[2];
|
||||
f[k][0] += fk[0];
|
||||
f[k][1] += fk[1];
|
||||
f[k][2] += fk[2];
|
||||
|
||||
if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,rij,rik);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::allocate()
|
||||
{
|
||||
allocated = 1;
|
||||
int n = atom->ntypes;
|
||||
|
||||
memory->create(setflag,n+1,n+1,"pair:setflag");
|
||||
for (int i = 1; i <= n; i++)
|
||||
for (int j = i; j <= n; j++)
|
||||
setflag[i][j] = 0;
|
||||
|
||||
memory->create(cutsq,n+1,n+1,"pair:cutsq");
|
||||
|
||||
memory->create(nu,n+1,n+1,n+1,"pair:nu");
|
||||
|
||||
// initialize all nu values to 0.0
|
||||
|
||||
for (int i = 1; i <= n; i++)
|
||||
for (int j = 1; j <= n; j++)
|
||||
for (int k = 1; k <= n; k++)
|
||||
nu[i][j][k] = 0.0;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::settings(int narg, char **arg)
|
||||
{
|
||||
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
|
||||
|
||||
cut_global = force->numeric(FLERR,arg[0]);
|
||||
cut_triple = force->numeric(FLERR,arg[1]);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set coefficients for one I,J,K type triplet
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::coeff(int narg, char **arg)
|
||||
{
|
||||
if (narg != 4) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi,klo,khi;
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[2],atom->ntypes,klo,khi);
|
||||
|
||||
double nu_one = force->numeric(FLERR,arg[3]);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
for (int j = MAX(jlo,i); j<=jhi; j++) {
|
||||
for (int k = MAX(klo,j); k<=khi; k++) {
|
||||
nu[i][j][k] = nu_one;
|
||||
count++;
|
||||
}
|
||||
setflag[i][j] = 1;
|
||||
}
|
||||
}
|
||||
|
||||
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::init_style()
|
||||
{
|
||||
if (force->newton_pair == 0)
|
||||
error->all(FLERR,"Pair style ATM requires newton pair on");
|
||||
|
||||
// need a full neighbor list
|
||||
|
||||
int irequest = neighbor->request(this,instance_me);
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->full = 1;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one i,j type pair and corresponding j,i
|
||||
also for all k type permutations
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairATM::init_one(int i, int j)
|
||||
{
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
|
||||
// set all 6 symmetric permutations of I,J,K types to same nu value
|
||||
|
||||
int ntypes = atom->ntypes;
|
||||
for (int k = j; k <= ntypes; k++)
|
||||
nu[i][k][j] = nu[j][i][k] = nu[j][k][i] = nu[k][i][j] = nu[k][j][i] =
|
||||
nu[i][j][k];
|
||||
|
||||
return cut_global;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to restart file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::write_restart(FILE *fp)
|
||||
{
|
||||
write_restart_settings(fp);
|
||||
|
||||
int i,j,k;
|
||||
for (i = 1; i <= atom->ntypes; i++) {
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
fwrite(&setflag[i][j],sizeof(int),1,fp);
|
||||
if (setflag[i][j])
|
||||
for (k = j; k <= atom->ntypes; k++)
|
||||
fwrite(&nu[i][j][k],sizeof(double),1,fp);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::read_restart(FILE *fp)
|
||||
{
|
||||
read_restart_settings(fp);
|
||||
allocate();
|
||||
|
||||
int i,j,k;
|
||||
int me = comm->me;
|
||||
for (i = 1; i <= atom->ntypes; i++) {
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
|
||||
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
|
||||
if (setflag[i][j]) for (k = j; k <= atom->ntypes; k++) {
|
||||
if (me == 0) fread(&nu[i][j][k],sizeof(double),1,fp);
|
||||
MPI_Bcast(&nu[i][j][k],1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to restart file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::write_restart_settings(FILE *fp)
|
||||
{
|
||||
fwrite(&cut_global,sizeof(double),1,fp);
|
||||
fwrite(&cut_triple,sizeof(double),1,fp);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::read_restart_settings(FILE *fp)
|
||||
{
|
||||
int me = comm->me;
|
||||
if (me == 0) {
|
||||
fread(&cut_global,sizeof(double),1,fp);
|
||||
fread(&cut_triple,sizeof(double),1,fp);
|
||||
}
|
||||
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&cut_triple,1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Axilrod-Teller-Muto (dipole-dipole-dipole) potential
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairATM::interaction_ddd(double nu, double r6,
|
||||
double rij2, double rik2, double rjk2,
|
||||
double *rij, double *rik, double *rjk,
|
||||
double *fj, double *fk, int eflag, double &eng)
|
||||
{
|
||||
double r5inv,rri,rrj,rrk,rrr;
|
||||
r5inv = nu / (r6*r6*sqrt(r6));
|
||||
rri = rik[0]*rij[0] + rik[1]*rij[1] + rik[2]*rij[2];
|
||||
rrj = rij[0]*rjk[0] + rij[1]*rjk[1] + rij[2]*rjk[2];
|
||||
rrk = rjk[0]*rik[0] + rjk[1]*rik[1] + rjk[2]*rik[2];
|
||||
rrr = 5.0*rri*rrj*rrk;
|
||||
for (int i = 0; i < 3; i++) {
|
||||
fj[i] = rrj*(rrk - rri)*rik[i] -
|
||||
(rrk*rri - rjk2*rik2 + rrr/rij2) * rij[i] +
|
||||
(rrk*rri - rik2*rij2 + rrr/rjk2) * rjk[i];
|
||||
fj[i] *= 3.0*r5inv;
|
||||
fk[i] = rrk*(rri + rrj)*rij[i] +
|
||||
(rri*rrj + rik2*rij2 - rrr/rjk2) * rjk[i] +
|
||||
(rri*rrj + rij2*rjk2 - rrr/rik2) * rik[i];
|
||||
fk[i] *= 3.0*r5inv;
|
||||
}
|
||||
if (eflag) eng = (r6 - 0.6*rrr)*r5inv;
|
||||
}
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(atm,PairATM)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_ATM_H
|
||||
#define LMP_PAIR_ATM_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairATM : public Pair {
|
||||
public:
|
||||
PairATM(class LAMMPS *);
|
||||
virtual ~PairATM();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
|
||||
protected:
|
||||
double cut_global,cut_triple;
|
||||
double ***nu;
|
||||
|
||||
void allocate();
|
||||
void interaction_ddd(double, double, double, double, double, double *,
|
||||
double *, double *, double *, double *, int, double &);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal pair_style command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Incorrect args for pair coefficients
|
||||
|
||||
Self-explanatory. Check the input script or data file.
|
||||
|
||||
E: Pair style ATM requires newton pair on
|
||||
|
||||
See the newton command. This is a restriction to use the ATM
|
||||
potential.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
*/
|
||||
|
|
@ -432,7 +432,7 @@ void PairComb::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairComb::settings(int narg, char **arg)
|
||||
void PairComb::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -1542,7 +1542,7 @@ void PairComb::potal_calc(double &calc1, double &calc2, double &calc3)
|
|||
|
||||
void PairComb::tri_point(double rsq, int &mr1, int &mr2,
|
||||
int &mr3, double &sr1, double &sr2,
|
||||
double &sr3, int &itype)
|
||||
double &sr3, int &/*itype*/)
|
||||
{
|
||||
double r, rin, dr, dd, rr1, rridr, rridr2;
|
||||
|
||||
|
|
@ -1572,7 +1572,7 @@ void PairComb::tri_point(double rsq, int &mr1, int &mr2,
|
|||
void PairComb::direct(int inty, int mr1, int mr2, int mr3, double rsq,
|
||||
double sr1, double sr2, double sr3,
|
||||
double iq, double jq,
|
||||
double potal, double fac11, double fac11e,
|
||||
double /*potal*/, double fac11, double fac11e,
|
||||
double &pot_tmp, double &pot_d)
|
||||
{
|
||||
double r,erfcc,fafbn1,potij,sme2,esucon;
|
||||
|
|
@ -2002,7 +2002,7 @@ void PairComb::Over_cor(Param *param, double rsq1, int NCoi,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairComb::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -1569,7 +1569,7 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairComb3::repulsive(Param *parami, Param *paramj, double rsq,
|
||||
double &fforce,int eflag, double &eng, double iq, double jq)
|
||||
double &fforce,int /*eflag*/, double &eng, double iq, double jq)
|
||||
{
|
||||
double r,tmp_fc,tmp_fc_d,Di,Dj;
|
||||
double caj,vrcs,fvrcs;
|
||||
|
|
@ -1614,7 +1614,7 @@ void PairComb3::repulsive(Param *parami, Param *paramj, double rsq,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairComb3::zeta(Param *parami, Param *paramj, double rsqij,
|
||||
double rsqik, double *delrij, double *delrik, int i, double xcn)
|
||||
double rsqik, double *delrij, double *delrik, int /*i*/, double xcn)
|
||||
{
|
||||
double rij,rik,costheta,arg,ex_delr,rlm3;
|
||||
|
||||
|
|
@ -1661,7 +1661,7 @@ void PairComb3::selfp6p(Param *parami, Param *paramj, double rsq,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairComb3::ep6p(Param *paramj, Param *paramk, double rsqij, double rsqik,
|
||||
double *delrij, double *delrik , double &zet_add)
|
||||
double *delrij, double *delrik , double &/*zet_add*/)
|
||||
{
|
||||
double comtt;
|
||||
double pplp0 = paramj->p6p0;
|
||||
|
|
@ -2109,7 +2109,7 @@ void PairComb3::coord(Param *param, double r, int i,
|
|||
|
||||
void PairComb3::cntri_int(int tri_flag, double xval, double yval,
|
||||
double zval, int ixmin, int iymin, int izmin, double &vval,
|
||||
double &dvalx, double &dvaly, double &dvalz, Param *param)
|
||||
double &dvalx, double &dvaly, double &dvalz, Param * /*param*/)
|
||||
{
|
||||
double x;
|
||||
vval = 0.0; dvalx = 0.0; dvaly = 0.0; dvalz = 0.0;
|
||||
|
|
@ -2254,7 +2254,7 @@ void PairComb3::comb_gijk_d(double costheta, Param *param, double nco_tmp,
|
|||
void PairComb3::attractive(Param *parami, Param *paramj , Param *paramk, double prefac_ij1,
|
||||
double prefac_ij2, double prefac_ij3, double prefac_ij4,
|
||||
double prefac_ij5, double rsqij, double rsqik, double *delrij,
|
||||
double *delrik, double *fi, double *fj,double *fk, int i, double xcn)
|
||||
double *delrik, double *fi, double *fj,double *fk, int /*i*/, double xcn)
|
||||
{
|
||||
double rij_hat[3],rik_hat[3];
|
||||
double rij,rijinv,rik,rikinv;
|
||||
|
|
@ -2867,7 +2867,7 @@ void PairComb3::field(Param *parami, Param *paramj, double rsq, double iq,
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairComb3::rad_init(double rsq2,Param *param,int i,
|
||||
double PairComb3::rad_init(double rsq2,Param *param,int /*i*/,
|
||||
double &radtot, double cnconj)
|
||||
{
|
||||
double r, fc1k, radcut;
|
||||
|
|
@ -2882,7 +2882,7 @@ double PairComb3::rad_init(double rsq2,Param *param,int i,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairComb3::rad_calc(double r, Param *parami, Param *paramj,
|
||||
double kconjug, double lconjug, int i, int j, double xcn, double ycn)
|
||||
double kconjug, double lconjug, int /*i*/, int /*j*/, double xcn, double ycn)
|
||||
{
|
||||
int ixmin, iymin, izmin;
|
||||
int radindx;
|
||||
|
|
@ -3061,7 +3061,7 @@ double PairComb3::bbtor1(int torindx, Param *paramk, Param *paraml,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairComb3::tor_calc(double r, Param *parami, Param *paramj,
|
||||
double kconjug, double lconjug, int i, int j, double xcn, double ycn)
|
||||
double kconjug, double lconjug, int /*i*/, int /*j*/, double xcn, double ycn)
|
||||
{
|
||||
int ixmin, iymin, izmin;
|
||||
double vtor, dtorx, dtory, dtorz;
|
||||
|
|
@ -3589,7 +3589,7 @@ void PairComb3::qfo_dipole(double fac11, int mr1, int mr2, int mr3,
|
|||
|
||||
void PairComb3::qfo_short(Param *parami, Param *paramj, double rsq,
|
||||
double iq, double jq, double &fqij, double &fqji,
|
||||
int i, int j, int nj)
|
||||
int i, int /*j*/, int nj)
|
||||
{
|
||||
double r, tmp_fc;
|
||||
double Di, Dj, dDi, dDj, Bsi, Bsj, dBsi, dBsj;
|
||||
|
|
@ -3863,7 +3863,7 @@ double PairComb3::switching_d(double rr)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairComb3::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -347,7 +347,7 @@ void PairEAM::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairEAM::settings(int narg, char **arg)
|
||||
void PairEAM::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -795,7 +795,7 @@ void PairEAM::grab(FILE *fptr, int n, double *list)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairEAM::single(int i, int j, int itype, int jtype,
|
||||
double rsq, double factor_coul, double factor_lj,
|
||||
double rsq, double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
int m;
|
||||
|
|
@ -829,7 +829,7 @@ double PairEAM::single(int i, int j, int itype, int jtype,
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairEAM::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -539,7 +539,7 @@ void PairEAMCD::read_h_coeff(char *filename)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairEAMCD::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -342,7 +342,7 @@ void PairEIM::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairEIM::settings(int narg, char **arg)
|
||||
void PairEIM::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -850,7 +850,7 @@ void PairEIM::array2spline()
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairEIM::interpolate(int n, double delta, double *f,
|
||||
double **spline, double origin)
|
||||
double **spline, double /*origin*/)
|
||||
{
|
||||
for (int m = 1; m <= n; m++) spline[m][6] = f[m];
|
||||
|
||||
|
|
@ -1087,7 +1087,7 @@ double PairEIM::funccoul(int i, int j, double r)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairEIM::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -257,7 +257,7 @@ void PairGW::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairGW::settings(int narg, char **arg)
|
||||
void PairGW::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -121,7 +121,7 @@ void PairLCBOP::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLCBOP::settings(int narg, char **arg) {
|
||||
void PairLCBOP::settings(int narg, char **/*arg*/) {
|
||||
if( narg != 0 ) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
||||
|
|
@ -353,7 +353,7 @@ void PairLCBOP::SR_neigh()
|
|||
Short range forces and energy
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLCBOP::FSR(int eflag, int vflag)
|
||||
void PairLCBOP::FSR(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i,j,jj,ii,inum;
|
||||
tagint itag,jtag;
|
||||
|
|
@ -449,7 +449,7 @@ void PairLCBOP::FSR(int eflag, int vflag)
|
|||
compute long range forces and energy
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLCBOP::FLR(int eflag, int vflag)
|
||||
void PairLCBOP::FLR(int eflag, int /*vflag*/)
|
||||
{
|
||||
int i,j,jj,ii;
|
||||
tagint itag,jtag;
|
||||
|
|
|
|||
|
|
@ -174,7 +174,7 @@ void PairNb3bHarmonic::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairNb3bHarmonic::settings(int narg, char **arg)
|
||||
void PairNb3bHarmonic::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -454,7 +454,7 @@ void PairNb3bHarmonic::setup_params()
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
void PairNb3bHarmonic::threebody(Param *paramij, Param *paramik,
|
||||
void PairNb3bHarmonic::threebody(Param * /*paramij*/, Param * /*paramik*/,
|
||||
Param *paramijk,
|
||||
double rsq1, double rsq2,
|
||||
double *delr1, double *delr2,
|
||||
|
|
|
|||
|
|
@ -450,7 +450,7 @@ void PairPolymorphic::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairPolymorphic::settings(int narg, char **arg)
|
||||
void PairPolymorphic::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -24,7 +24,7 @@ PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {}
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairREBO::settings(int narg, char **arg)
|
||||
void PairREBO::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
|
||||
|
|
|
|||
|
|
@ -239,7 +239,7 @@ void PairSW::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSW::settings(int narg, char **arg)
|
||||
void PairSW::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -280,7 +280,7 @@ void PairTersoff::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairTersoff::settings(int narg, char **arg)
|
||||
void PairTersoff::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -245,7 +245,7 @@ void PairVashishta::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairVashishta::settings(int narg, char **arg)
|
||||
void PairVashishta::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -695,7 +695,7 @@ void FixAtomSwap::update_swap_atoms_list()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixAtomSwap::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
|
||||
int FixAtomSwap::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -693,7 +693,7 @@ int FixBondBreak::dedup(int nstart, int nstop, tagint *copy)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixBondBreak::post_integrate_respa(int ilevel, int iloop)
|
||||
void FixBondBreak::post_integrate_respa(int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_integrate();
|
||||
}
|
||||
|
|
@ -701,7 +701,7 @@ void FixBondBreak::post_integrate_respa(int ilevel, int iloop)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixBondBreak::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,k,m,ns;
|
||||
|
||||
|
|
|
|||
|
|
@ -258,14 +258,14 @@ void FixBondCreate::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixBondCreate::init_list(int id, NeighList *ptr)
|
||||
void FixBondCreate::init_list(int /*id*/, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixBondCreate::setup(int vflag)
|
||||
void FixBondCreate::setup(int /*vflag*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
@ -1206,7 +1206,7 @@ int FixBondCreate::dedup(int nstart, int nstop, tagint *copy)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixBondCreate::post_integrate_respa(int ilevel, int iloop)
|
||||
void FixBondCreate::post_integrate_respa(int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_integrate();
|
||||
}
|
||||
|
|
@ -1214,7 +1214,7 @@ void FixBondCreate::post_integrate_respa(int ilevel, int iloop)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixBondCreate::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,k,m,ns;
|
||||
|
||||
|
|
@ -1347,7 +1347,7 @@ void FixBondCreate::grow_arrays(int nmax)
|
|||
copy values within local atom-based arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixBondCreate::copy_arrays(int i, int j, int delflag)
|
||||
void FixBondCreate::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
bondcount[j] = bondcount[i];
|
||||
}
|
||||
|
|
|
|||
|
|
@ -182,7 +182,7 @@ void FixBondSwap::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixBondSwap::init_list(int id, NeighList *ptr)
|
||||
void FixBondSwap::init_list(int /*id*/, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -158,7 +158,7 @@ void FixTFMC::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixTFMC::initial_integrate(int vflag)
|
||||
void FixTFMC::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double boltz = force->boltz;
|
||||
double **x = atom->x;
|
||||
|
|
|
|||
|
|
@ -65,7 +65,7 @@ PairDSMC::~PairDSMC()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairDSMC::compute(int eflag, int vflag)
|
||||
void PairDSMC::compute(int /*eflag*/, int /*vflag*/)
|
||||
{
|
||||
double **x = atom->x;
|
||||
double *mass = atom->mass;
|
||||
|
|
@ -405,7 +405,7 @@ void PairDSMC::read_restart_settings(FILE *fp)
|
|||
the next nrezero timesteps
|
||||
-------------------------------------------------------------------------*/
|
||||
|
||||
void PairDSMC::recompute_V_sigma_max(int icell)
|
||||
void PairDSMC::recompute_V_sigma_max(int /*icell*/)
|
||||
{
|
||||
int i,j,k;
|
||||
double Vsigma_max = 0;
|
||||
|
|
@ -459,7 +459,7 @@ double PairDSMC::V_sigma(int i, int j)
|
|||
generate new velocities for collided particles
|
||||
-------------------------------------------------------------------------*/
|
||||
|
||||
void PairDSMC::scatter_random(int i, int j, int icell)
|
||||
void PairDSMC::scatter_random(int i, int j, int /*icell*/)
|
||||
{
|
||||
double mag_delv,cos_phi,cos_squared,r,theta;
|
||||
double delv[3],vcm[3];
|
||||
|
|
|
|||
|
|
@ -325,7 +325,7 @@ void PairMEAM::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairMEAM::settings(int narg, char **arg)
|
||||
void PairMEAM::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -448,7 +448,7 @@ void PairMEAM::init_list(int id, NeighList *ptr)
|
|||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairMEAM::init_one(int i, int j)
|
||||
double PairMEAM::init_one(int /*i*/, int /*j*/)
|
||||
{
|
||||
return cutmax;
|
||||
}
|
||||
|
|
@ -734,7 +734,7 @@ void PairMEAM::read_files(char *globalfile, char *userfile)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairMEAM::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,k,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -412,7 +412,7 @@ void FixEfield::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfield::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixEfield::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == ilevel_respa) post_force(vflag);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -217,7 +217,7 @@ void FixGLD::init()
|
|||
First half of a timestep (V^{n} -> V^{n+1/2}; X^{n} -> X^{n+1})
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixGLD::initial_integrate(int vflag)
|
||||
void FixGLD::initial_integrate(int /*vflag*/)
|
||||
{
|
||||
double dtfm;
|
||||
double ftm2v = force->ftm2v;
|
||||
|
|
@ -444,7 +444,7 @@ void FixGLD::final_integrate()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixGLD::initial_integrate_respa(int vflag, int ilevel, int iloop)
|
||||
void FixGLD::initial_integrate_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
dtv = step_respa[ilevel];
|
||||
dtf = 0.5 * step_respa[ilevel] * (force->ftm2v);
|
||||
|
|
@ -458,7 +458,7 @@ void FixGLD::initial_integrate_respa(int vflag, int ilevel, int iloop)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixGLD::final_integrate_respa(int ilevel, int iloop)
|
||||
void FixGLD::final_integrate_respa(int ilevel, int /*iloop*/)
|
||||
{
|
||||
dtf = 0.5 * step_respa[ilevel] * (force->ftm2v);
|
||||
final_integrate();
|
||||
|
|
@ -507,7 +507,7 @@ void FixGLD::grow_arrays(int nmax)
|
|||
copy values within local atom-based arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixGLD::copy_arrays(int i, int j, int delflag)
|
||||
void FixGLD::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
for (int k = 0; k < 3*prony_terms; k++) {
|
||||
s_gld[j][k] = s_gld[i][k];
|
||||
|
|
@ -588,7 +588,7 @@ void FixGLD::unpack_restart(int nlocal, int nth)
|
|||
fixes on a given processor.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int FixGLD::size_restart(int nlocal)
|
||||
int FixGLD::size_restart(int /*nlocal*/)
|
||||
{
|
||||
return 3*prony_terms+1;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -230,7 +230,7 @@ void FixOrientBCC::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientBCC::init_list(int id, NeighList *ptr)
|
||||
void FixOrientBCC::init_list(int /*id*/, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
|
|
@ -250,7 +250,7 @@ void FixOrientBCC::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientBCC::post_force(int vflag)
|
||||
void FixOrientBCC::post_force(int /*vflag*/)
|
||||
{
|
||||
int i,j,k,ii,jj,inum,jnum,m,n,nn,nsort;
|
||||
tagint id_self;
|
||||
|
|
@ -471,7 +471,7 @@ void FixOrientBCC::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientBCC::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixOrientBCC::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == ilevel_respa) post_force(vflag);
|
||||
}
|
||||
|
|
@ -488,7 +488,7 @@ double FixOrientBCC::compute_scalar()
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixOrientBCC::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,k,num;
|
||||
tagint id;
|
||||
|
|
|
|||
|
|
@ -228,7 +228,7 @@ void FixOrientFCC::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientFCC::init_list(int id, NeighList *ptr)
|
||||
void FixOrientFCC::init_list(int /*id*/, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
|
|
@ -248,7 +248,7 @@ void FixOrientFCC::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientFCC::post_force(int vflag)
|
||||
void FixOrientFCC::post_force(int /*vflag*/)
|
||||
{
|
||||
int i,j,k,ii,jj,inum,jnum,m,n,nn,nsort;
|
||||
tagint id_self;
|
||||
|
|
@ -469,7 +469,7 @@ void FixOrientFCC::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixOrientFCC::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixOrientFCC::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == ilevel_respa) post_force(vflag);
|
||||
}
|
||||
|
|
@ -486,7 +486,7 @@ double FixOrientFCC::compute_scalar()
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixOrientFCC::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,k,num;
|
||||
tagint id;
|
||||
|
|
|
|||
|
|
@ -235,7 +235,7 @@ void FixTTM::setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixTTM::post_force(int vflag)
|
||||
void FixTTM::post_force(int /*vflag*/)
|
||||
{
|
||||
double **x = atom->x;
|
||||
double **v = atom->v;
|
||||
|
|
@ -287,7 +287,7 @@ void FixTTM::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixTTM::post_force_setup(int vflag)
|
||||
void FixTTM::post_force_setup(int /*vflag*/)
|
||||
{
|
||||
double **f = atom->f;
|
||||
int *mask = atom->mask;
|
||||
|
|
@ -306,14 +306,14 @@ void FixTTM::post_force_setup(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixTTM::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixTTM::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_force(vflag);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixTTM::post_force_respa_setup(int vflag, int ilevel, int iloop)
|
||||
void FixTTM::post_force_respa_setup(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_force_setup(vflag);
|
||||
}
|
||||
|
|
@ -685,7 +685,7 @@ int FixTTM::maxsize_restart()
|
|||
size of atom nlocal's restart data
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int FixTTM::size_restart(int nlocal)
|
||||
int FixTTM::size_restart(int /*nlocal*/)
|
||||
{
|
||||
return 4;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -401,8 +401,8 @@ void PairNMCut::write_data_all(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairNMCut::single(int i, int j, int itype, int jtype,
|
||||
double rsq, double factor_coul, double factor_lj,
|
||||
double PairNMCut::single(int /*i*/, int /*j*/, int itype, int jtype,
|
||||
double rsq, double /*factor_coul*/, double factor_lj,
|
||||
double &fforce)
|
||||
{
|
||||
double r2inv,r,forcenm,phinm;
|
||||
|
|
|
|||
|
|
@ -650,7 +650,7 @@ xdrstdio_setpos (XDR *xdrs, unsigned int pos)
|
|||
}
|
||||
|
||||
static xdr_int32_t *
|
||||
xdrstdio_inline (XDR *xdrs, int len)
|
||||
xdrstdio_inline (XDR * /*xdrs*/, int /*len*/)
|
||||
{
|
||||
/*
|
||||
* Must do some work to implement this: must insure
|
||||
|
|
|
|||
|
|
@ -172,7 +172,7 @@ void AngleCosine::coeff(int narg, char **arg)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double AngleCosine::equilibrium_angle(int i)
|
||||
double AngleCosine::equilibrium_angle(int /*i*/)
|
||||
{
|
||||
return MY_PI;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -222,7 +222,7 @@ void AngleCosinePeriodic::coeff(int narg, char **arg)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double AngleCosinePeriodic::equilibrium_angle(int i)
|
||||
double AngleCosinePeriodic::equilibrium_angle(int /*i*/)
|
||||
{
|
||||
return MY_PI;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -242,7 +242,7 @@ void BondFENE::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondFENE::single(int type, double rsq, int i, int j,
|
||||
double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r0sq = r0[type] * r0[type];
|
||||
|
|
|
|||
|
|
@ -253,7 +253,7 @@ void BondFENEExpand::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondFENEExpand::single(int type, double rsq, int i, int j,
|
||||
double BondFENEExpand::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
|
|
|
|||
|
|
@ -190,7 +190,7 @@ void BondGromos::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondGromos::single(int type, double rsq, int i, int j,
|
||||
double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double dr = rsq - r0[type]*r0[type];
|
||||
|
|
|
|||
|
|
@ -190,7 +190,7 @@ void BondHarmonic::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondHarmonic::single(int type, double rsq, int i, int j,
|
||||
double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
|
|
|
|||
|
|
@ -196,7 +196,7 @@ void BondMorse::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondMorse::single(int type, double rsq, int i, int j,
|
||||
double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
|
|
|
|||
|
|
@ -191,7 +191,7 @@ void BondNonlinear::write_data(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondNonlinear::single(int type, double rsq, int i, int j,
|
||||
double BondNonlinear::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
|
|
|
|||
|
|
@ -251,7 +251,7 @@ void BondQuartic::init_style()
|
|||
return an equilbrium bond length
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double BondQuartic::equilibrium_distance(int i)
|
||||
double BondQuartic::equilibrium_distance(int /*i*/)
|
||||
{
|
||||
return 0.97;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -244,7 +244,7 @@ void BondTable::read_restart(FILE *fp)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double BondTable::single(int type, double rsq, int i, int j,
|
||||
double BondTable::single(int type, double rsq, int /*i*/, int /*j*/,
|
||||
double &fforce)
|
||||
{
|
||||
double r = sqrt(rsq);
|
||||
|
|
|
|||
|
|
@ -295,7 +295,7 @@ void FixCMAP::pre_neighbor()
|
|||
store eflag, so can use it in post_force to tally per-atom energies
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::pre_reverse(int eflag, int vflag)
|
||||
void FixCMAP::pre_reverse(int eflag, int /*vflag*/)
|
||||
{
|
||||
eflag_caller = eflag;
|
||||
}
|
||||
|
|
@ -604,7 +604,7 @@ void FixCMAP::post_force(int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::post_force_respa(int vflag, int ilevel, int iloop)
|
||||
void FixCMAP::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == nlevels_respa-1) post_force(vflag);
|
||||
}
|
||||
|
|
@ -1163,7 +1163,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf,
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
bigint FixCMAP::read_data_skip_lines(char *keyword)
|
||||
bigint FixCMAP::read_data_skip_lines(char * /*keyword*/)
|
||||
{
|
||||
return ncmap;
|
||||
}
|
||||
|
|
@ -1173,7 +1173,7 @@ bigint FixCMAP::read_data_skip_lines(char *keyword)
|
|||
only called by proc 0
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::write_data_header(FILE *fp, int mth)
|
||||
void FixCMAP::write_data_header(FILE *fp, int /*mth*/)
|
||||
{
|
||||
fprintf(fp,BIGINT_FORMAT " cmap crossterms\n",ncmap);
|
||||
}
|
||||
|
|
@ -1186,7 +1186,7 @@ void FixCMAP::write_data_header(FILE *fp, int mth)
|
|||
ny = columns = type + 5 atom IDs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::write_data_section_size(int mth, int &nx, int &ny)
|
||||
void FixCMAP::write_data_section_size(int /*mth*/, int &nx, int &ny)
|
||||
{
|
||||
int i,m;
|
||||
|
||||
|
|
@ -1206,7 +1206,7 @@ void FixCMAP::write_data_section_size(int mth, int &nx, int &ny)
|
|||
buf allocated by caller as owned crossterms by 6
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::write_data_section_pack(int mth, double **buf)
|
||||
void FixCMAP::write_data_section_pack(int /*mth*/, double **buf)
|
||||
{
|
||||
int i,m;
|
||||
|
||||
|
|
@ -1237,7 +1237,7 @@ void FixCMAP::write_data_section_pack(int mth, double **buf)
|
|||
only called by proc 0
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::write_data_section_keyword(int mth, FILE *fp)
|
||||
void FixCMAP::write_data_section_keyword(int /*mth*/, FILE *fp)
|
||||
{
|
||||
fprintf(fp,"\nCMAP\n\n");
|
||||
}
|
||||
|
|
@ -1249,7 +1249,7 @@ void FixCMAP::write_data_section_keyword(int mth, FILE *fp)
|
|||
only called by proc 0
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::write_data_section(int mth, FILE *fp,
|
||||
void FixCMAP::write_data_section(int /*mth*/, FILE *fp,
|
||||
int n, double **buf, int index)
|
||||
{
|
||||
for (int i = 0; i < n; i++)
|
||||
|
|
@ -1383,7 +1383,7 @@ void FixCMAP::grow_arrays(int nmax)
|
|||
copy values within local atom-based array
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixCMAP::copy_arrays(int i, int j, int delflag)
|
||||
void FixCMAP::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
num_crossterm[j] = num_crossterm[i];
|
||||
|
||||
|
|
|
|||
|
|
@ -468,7 +468,7 @@ double PairHbondDreidingLJ::init_one(int i, int j)
|
|||
|
||||
double PairHbondDreidingLJ::single(int i, int j, int itype, int jtype,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
int k,kk,ktype,knum,m;
|
||||
|
|
|
|||
|
|
@ -371,7 +371,7 @@ void PairHbondDreidingMorse::init_style()
|
|||
|
||||
double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
int k,kk,ktype,knum,m;
|
||||
|
|
|
|||
|
|
@ -443,7 +443,7 @@ void PairTIP4PCut::init_style()
|
|||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairTIP4PCut::init_one(int i, int j)
|
||||
double PairTIP4PCut::init_one(int /*i*/, int /*j*/)
|
||||
{
|
||||
// include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
|
||||
|
||||
|
|
|
|||
|
|
@ -140,7 +140,7 @@ void FixPeriNeigh::init()
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixPeriNeigh::init_list(int id, NeighList *ptr)
|
||||
void FixPeriNeigh::init_list(int /*id*/, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
|
|
@ -159,7 +159,7 @@ void FixPeriNeigh::min_setup(int vflag)
|
|||
must be done in setup (not init) since fix init comes before neigh init
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixPeriNeigh::setup(int vflag)
|
||||
void FixPeriNeigh::setup(int /*vflag*/)
|
||||
{
|
||||
int i,j,ii,jj,itype,jtype,inum,jnum;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
|
||||
|
|
@ -441,7 +441,7 @@ void FixPeriNeigh::grow_arrays(int nmax)
|
|||
copy values within local atom-based arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixPeriNeigh::copy_arrays(int i, int j, int delflag)
|
||||
void FixPeriNeigh::copy_arrays(int i, int j, int /*delflag*/)
|
||||
{
|
||||
npartner[j] = npartner[i];
|
||||
for (int m = 0; m < npartner[j]; m++) {
|
||||
|
|
@ -514,7 +514,7 @@ int FixPeriNeigh::unpack_exchange(int nlocal, double *buf)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixPeriNeigh::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -434,7 +434,7 @@ void PairPeriEPS::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairPeriEPS::settings(int narg, char **arg)
|
||||
void PairPeriEPS::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -799,7 +799,7 @@ double PairPeriEPS::compute_DeviatoricForceStateNorm(int i)
|
|||
---------------------------------------------------------------------- */
|
||||
|
||||
int PairPeriEPS::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -364,7 +364,7 @@ void PairPeriLPS::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairPeriLPS::settings(int narg, char **arg)
|
||||
void PairPeriLPS::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -631,7 +631,7 @@ void PairPeriLPS::compute_dilatation()
|
|||
---------------------------------------------------------------------- */
|
||||
|
||||
int PairPeriLPS::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
|
|
@ -297,7 +297,7 @@ void PairPeriPMB::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairPeriPMB::settings(int narg, char **arg)
|
||||
void PairPeriPMB::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -441,7 +441,7 @@ void PairPeriPMB::read_restart(FILE *fp)
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairPeriPMB::single(int i, int j, int itype, int jtype, double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
double /*factor_coul*/, double /*factor_lj*/,
|
||||
double &fforce)
|
||||
{
|
||||
double delx0,dely0,delz0,rsq0;
|
||||
|
|
|
|||
|
|
@ -411,7 +411,7 @@ void PairPeriVES::allocate()
|
|||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairPeriVES::settings(int narg, char **arg)
|
||||
void PairPeriVES::settings(int narg, char **/*arg*/)
|
||||
{
|
||||
if (narg) error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
|
|
@ -697,7 +697,7 @@ void PairPeriVES::compute_dilatation()
|
|||
---------------------------------------------------------------------- */
|
||||
|
||||
int PairPeriVES::pack_forward_comm(int n, int *list, double *buf,
|
||||
int pbc_flag, int *pbc)
|
||||
int /*pbc_flag*/, int * /*pbc*/)
|
||||
{
|
||||
int i,j,m;
|
||||
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
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Reference in New Issue