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Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin

Browse Source 
Conflicts:
	doc/src/min_modify.txt
	doc/src/min_spin.txt
	examples/SPIN/spinmin/in.spinmin.bfo
	examples/SPIN/spinmin/in.spinmin.iron
	src/SPIN/fix_precession_spin.cpp
	src/SPIN/min_spin.cpp
	src/SPIN/min_spin.h
	src/SPIN/pair_spin_dmi.cpp
	src/SPIN/pair_spin_exchange.cpp
This commit is contained in:
julient31
2019-03-26 10:59:21 -06:00
parent 676370ade7 e2e4fe2cf7
commit b8747ce8fb
611 changed files with 1668 additions and 1900 deletions
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48
cmake/CMakeLists.txt
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@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
endif() endif()
if(PKG_USER-MOLFILE) if(PKG_USER-MOLFILE)
set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
add_library(molfile INTERFACE) add_library(molfile INTERFACE)
target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile) target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS}) target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
list(APPEND LAMMPS_LINK_LIBS molfile) list(APPEND LAMMPS_LINK_LIBS molfile)
endif() endif()
@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
endif() endif()
if(PKG_USER-SMD) if(PKG_USER-SMD)
option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF) option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
if(DOWNLOAD_EIGEN3) if(DOWNLOAD_EIGEN3)
@ -670,6 +670,12 @@ if(PKG_USER-VTK)
endif() endif()
if(PKG_KIM) if(PKG_KIM)
find_package(CURL)
if(CURL_FOUND)
include_directories(${CURL_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
add_definitions(-DLMP_KIM_CURL)
endif()
option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF) option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF)
if(DOWNLOAD_KIM) if(DOWNLOAD_KIM)
message(STATUS "KIM-API v2 download requested - we will build our own") message(STATUS "KIM-API v2 download requested - we will build our own")
@ -1331,36 +1337,14 @@ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HE
###################################### ######################################
# Generate lmpgitversion.h # Generate lmpgitversion.h
###################################### ######################################
set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n") add_custom_target(gitversion COMMAND ${CMAKE_COMMAND}
set(temp_git_commit "(unknown)") -DCMAKE_CURRENT_SOURCE_DIR="${CMAKE_CURRENT_SOURCE_DIR}"
set(temp_git_branch "(unknown)") -DGIT_EXECUTABLE="${GIT_EXECUTABLE}"
set(temp_git_describe "(unknown)") -DGIT_FOUND="${GIT_FOUND}"
set(temp_git_info "false") -DLAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git) -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/generate_lmpgitversion.cmake)
set(temp_git_info "true") set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES ${LAMMPS_STYLE_HEADERS_DIR}/gitversion.h)
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD list(APPEND LAMMPS_DEPS gitversion)
OUTPUT_VARIABLE temp_git_commit
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD
OUTPUT_VARIABLE temp_git_branch
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified
OUTPUT_VARIABLE temp_git_describe
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
endif()
set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
set(temp "${temp}#endif\n\n")
message(STATUS "Generating lmpgitversion.h...")
file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
########################################### ###########################################
# Actually add executable and lib to build # Actually add executable and lib to build

30
cmake/Modules/generate_lmpgitversion.cmake Normal file
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@ -0,0 +1,30 @@
set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n")
set(temp_git_commit "(unknown)")
set(temp_git_branch "(unknown)")
set(temp_git_describe "(unknown)")
set(temp_git_info "false")
if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git)
set(temp_git_info "true")
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD
OUTPUT_VARIABLE temp_git_commit
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD
OUTPUT_VARIABLE temp_git_branch
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified
OUTPUT_VARIABLE temp_git_describe
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE)
endif()
set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
set(temp "${temp}#endif\n\n")
message(STATUS "Generating lmpgitversion.h...")
file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")

32
doc/src/Build_extras.txt
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@ -169,16 +169,18 @@ used to build the GPU library.
KIM package :h4,link(kim) KIM package :h4,link(kim)
To build with this package, the KIM library must be downloaded and To build with this package, the KIM library with API v2 must be downloaded
built on your system. It must include the KIM models that you want to and built on your system. It must include the KIM models that you want to
use with LAMMPS. use with LAMMPS. If you want to use the "kim_query"_kim_query.html
command, you also need to have libcurl installed with the matching
development headers and the curl-config tool.
Note that in LAMMPS lingo, a KIM model driver is a pair style Note that in LAMMPS lingo, a KIM model driver is a pair style
(e.g. EAM or Tersoff). A KIM model is a pair style for a particular (e.g. EAM or Tersoff). A KIM model is a pair style for a particular
element or alloy and set of parameters, e.g. EAM for Cu with a element or alloy and set of parameters, e.g. EAM for Cu with a
specific EAM potential file. Also note that installing the KIM API specific EAM potential file. Also note that downloading and installing
library with all its models, may take around 30 min to build. Of the KIM API library with all its models, may take a long time (10s of
course you only need to do that once. minutes to hours) to build. Of course you only need to do that once.
See the list of KIM model drivers here: See the list of KIM model drivers here:
https://openkim.org/browse/model-drivers/alphabetical https://openkim.org/browse/model-drivers/alphabetical
@ -893,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)
[CMake build]: [CMake build]:
No additional settings are needed besides "-D PKG_USER-MOLFILE=yes". -D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed
-D PKG_USER-MOLFILE=yes :pre
Using "-D PKG_USER-MOLFILE=yes" enables the package, and setting
"-D MOLFILE_INCLUDE DIRS" allows to provide a custom location for
the molfile plugin header files. These should match the ABI of the
plugin files used, and thus one typically sets them to include
folder of the local VMD installation in use. LAMMPS ships with a
couple of default header files that correspond to a popular VMD
version, usually the latest release.
[Traditional make]: [Traditional make]:
@ -902,7 +914,11 @@ loading library libdl.a that is typically present on all systems. It
is required for LAMMPS to link with this package. If the setting is is required for LAMMPS to link with this package. If the setting is
not valid for your system, you will need to edit the Makefile.lammps not valid for your system, you will need to edit the Makefile.lammps
file. See lib/molfile/README and lib/molfile/Makefile.lammps for file. See lib/molfile/README and lib/molfile/Makefile.lammps for
details. details. It is also possible to configure a different folder with
the VMD molfile plugin header files. LAMMPS ships with a couple of
default headers, but these are not compatible with all VMD versions,
so it is often best to change this setting to the location of the
same include files of the local VMD installation in use.
:line :line

2
doc/src/Commands_all.txt
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@ -68,6 +68,7 @@ An alphabetic list of all general LAMMPS commands.
"improper_style"_improper_style.html, "improper_style"_improper_style.html,
"include"_include.html, "include"_include.html,
"jump"_jump.html, "jump"_jump.html,
"kim_query"_kim_query.html,
"kspace_modify"_kspace_modify.html, "kspace_modify"_kspace_modify.html,
"kspace_style"_kspace_style.html, "kspace_style"_kspace_style.html,
"label"_label.html, "label"_label.html,
@ -78,6 +79,7 @@ An alphabetic list of all general LAMMPS commands.
"minimize"_minimize.html, "minimize"_minimize.html,
"min_modify"_min_modify.html, "min_modify"_min_modify.html,
"min_style"_min_style.html, "min_style"_min_style.html,
"min_style spin"_min_spin.html,
"molecule"_molecule.html, "molecule"_molecule.html,
"ndx2group"_group2ndx.html, "ndx2group"_group2ndx.html,
"neb"_neb.html, "neb"_neb.html,

2
doc/src/Packages_details.txt
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@ -341,6 +341,8 @@ KIM package :link(PKG-KIM),h4
A "pair_style kim"_pair_kim.html command which is a wrapper on the A "pair_style kim"_pair_kim.html command which is a wrapper on the
Knowledge Base for Interatomic Models (KIM) repository of interatomic Knowledge Base for Interatomic Models (KIM) repository of interatomic
potentials, enabling any of them to be used in LAMMPS simulations. potentials, enabling any of them to be used in LAMMPS simulations.
Also a "kim_query"_kim_query.html command, which allows to query
the OpenKIM database for stored properties.
To use this package you must have the KIM library available on your To use this package you must have the KIM library available on your
system. system.

2
doc/src/commands_list.txt
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@ -53,6 +53,7 @@ Commands :h1
include include
info info
jump jump
kim_query
kspace_modify kspace_modify
kspace_style kspace_style
label label
@ -61,6 +62,7 @@ Commands :h1
mass mass
message message
min_modify min_modify
min_spin
min_style min_style
minimize minimize
molecule molecule

45
doc/src/kim_query.txt Normal file
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@ -0,0 +1,45 @@
"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
kim_query command :h3
[Syntax:]
kim_query variable query_function web_query_flags :pre
variable = name of a (string style) variable where the result of the query is stored
query_function = name of the OpenKIM web API query function to be used
web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
[Examples:]
kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
[Description:]
The kim_query command allows to retrieve properties from the OpenKIM
through a web query. The result is stored in a string style
"variable"_variable.html, the name of which must be given as the first
argument of the kim_query command. The second required argument is the
name of the actual query function (e.g. {get_test_result}). All following
arguments are parameters handed over to the web query in the format
{keyword=value}. This list of supported keywords and the type of how
the value has to be encoded depends on the query function used.
For more details on this, please refer to the OpenKIM homepage.
[Restrictions:]
This command is part of the KIM package. It is only enabled if
LAMMPS was built with that package. Furthermore, its correct
functioning depends on compiling LAMMPS with libcurl support.
See the "Build package"_Build_package.html doc page for more info.
[Related commands:]
"pair_style kim"_pair_kim.html, "variable"_variable.html

1
doc/src/lammps.book
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@ -167,6 +167,7 @@ if.html
include.html include.html
info.html info.html
jump.html jump.html
kim_query.html
label.html label.html
lattice.html lattice.html
log.html log.html

10
doc/src/min_modify.txt
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@ -13,14 +13,14 @@ min_modify command :h3
min_modify keyword values ... :pre min_modify keyword values ... :pre
one or more keyword/value pairs may be listed :ulb,l one or more keyword/value pairs may be listed :ulb,l
keyword = {dmax} or {line} or {alpha_damp} or {discret_factor} keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
{dmax} value = max {dmax} value = max
max = maximum distance for line search to move (distance units) max = maximum distance for line search to move (distance units)
{line} value = {backtrack} or {quadratic} or {forcezero} {line} value = {backtrack} or {quadratic} or {forcezero}
backtrack,quadratic,forcezero = style of linesearch to use backtrack,quadratic,forcezero = style of linesearch to use
{alpha_damp} value = damping {alpha_damp} value = damping
damping = fictitious Gilbert damping for spin minimization (adim) damping = fictitious Gilbert damping for spin minimization (adim)
{discret_factor} value = factor {discrete_factor} value = factor
factor = discretization factor for adaptive spin timestep (adim) :pre factor = discretization factor for adaptive spin timestep (adim) :pre
:ule :ule
@ -69,16 +69,16 @@ difference of two large values (energy before and energy after) and
that difference may be smaller than machine epsilon even if atoms that difference may be smaller than machine epsilon even if atoms
could move in the gradient direction to reduce forces further. could move in the gradient direction to reduce forces further.
Keywords {alpha_damp} and {discret_factor} only make sense when Keywords {alpha_damp} and {discrete_factor} only make sense when
a "min_spin"_min_spin.html command is declared. a "min_spin"_min_spin.html command is declared.
Keyword {alpha_damp} defines an analog of a magnetic Gilbert Keyword {alpha_damp} defines an analog of a magnetic Gilbert
damping. It defines a relaxation rate toward an equilibrium for damping. It defines a relaxation rate toward an equilibrium for
a given magnetic system. a given magnetic system.
Keyword {discret_factor} defines a discretization factor for the Keyword {discrete_factor} defines a discretization factor for the
adaptive timestep used in the {spin} minimization. adaptive timestep used in the {spin} minimization.
See "min_spin"_min_spin.html for more information about those See "min_spin"_min_spin.html for more information about those
quantities. quantities.
Default values are alpha_damp = 1.0 and discret_factor = 10.0. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
[Restrictions:] none [Restrictions:] none

22
doc/src/min_spin.txt
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@ -3,7 +3,6 @@
:link(lws,http://lammps.sandia.gov) :link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html) :link(ld,Manual.html)
:link(lc,Commands_all.html) :link(lc,Commands_all.html)
:line :line
min_style spin command :h3 min_style spin command :h3
@ -14,8 +13,7 @@ min_style spin :pre
[Examples:] [Examples:]
min_style spin min_style spin :pre
min_modify alpha_damp 1.0 discret_factor 10.0 :pre
[Description:] [Description:]
@ -27,30 +25,34 @@ timestep, according to:
:c,image(Eqs/min_spin_damping.jpg) :c,image(Eqs/min_spin_damping.jpg)
with lambda a damping coefficient (similar to a Gilbert damping) with lambda a damping coefficient (similar to a Gilbert
damping).
Lambda can be defined by setting the {alpha_damp} keyword with the Lambda can be defined by setting the {alpha_damp} keyword with the
"min_modify"_min_modify.html command. "min_modify"_min_modify.html command.
The minimization procedure solves this equation using an The minimization procedure solves this equation using an
adaptive timestep. The value of this timestep is conditionned adaptive timestep. The value of this timestep is defined
by the largest precession frequency that has to be solved in the by the largest precession frequency that has to be solved in the
system: system:
:c,image(Eqs/min_spin_timestep.jpg) :c,image(Eqs/min_spin_timestep.jpg)
with |omega|_{max} the norm of the largest precession frequency with {|omega|_{max}} the norm of the largest precession frequency
in the system (across all processes, and across all replicas if a in the system (across all processes, and across all replicas if a
spin/neb calculation is performed). spin/neb calculation is performed).
Kappa defines a discretization factor {discret_factor} for the Kappa defines a discretization factor {discrete_factor} for the
definition of this timestep. definition of this timestep.
{discret_factor} can be defined with the "min_modify"_min_modify.html {discrete_factor} can be defined with the "min_modify"_min_modify.html
command. command.
NOTE: The {spin} style replaces the force tolerance by a torque NOTE: The {spin} style replaces the force tolerance by a torque
tolerance. See "minimize"_minimize.html for more explanation. tolerance. See "minimize"_minimize.html for more explanation.
[Restrictions:] none [Restrictions:]
This minimization procedure is only applied to spin degrees of
freedom for a frozen lattice configuration.
[Related commands:] [Related commands:]
@ -59,5 +61,5 @@ tolerance. See "minimize"_minimize.html for more explanation.
[Default:] [Default:]
The option defaults are alpha_damp = 1.0 and discret_factor = The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =
10.0. 10.0.

9
doc/src/pair_kim.txt
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@ -42,12 +42,9 @@ section of the "Packages details"_Packages_details.html doc page has
instructions on how to do this with a simple make command, when instructions on how to do this with a simple make command, when
building LAMMPS. building LAMMPS.
See the examples/kim dir for an input script that uses a KIM model (potential) See the examples/kim dir for an input script that uses a KIM model
for Lennard-Jones. Note, for this example input script, the example models (potential) for Lennard-Jones.
shipped with with kim-api package must be installed. See the "Build
package"_Build_package.html section and the ./lib/kim/README for details
on how to build LAMMSPS with the kim-api and how to install the example models.
:line :line
The argument {model} is the name of the KIM model for a specific The argument {model} is the name of the KIM model for a specific

1
doc/utils/sphinx-config/false_positives.txt
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@ -1382,6 +1382,7 @@ libAtoms
libawpmd libawpmd
libch libch
libcolvars libcolvars
libcurl
libdir libdir
libdl libdl
libfftw libfftw

6
examples/SPIN/spinmin/in.spinmin.bfo
View File

@ -30,8 +30,6 @@ neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 #fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix_modify 1 energy yes fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice no
timestep 0.0001 timestep 0.0001
@ -53,5 +51,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin min_style spin
min_modify alpha_damp 1.0 discret_factor 10.0 min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 0.0 0.0 10000 1000 minimize 1.0e-10 0.0 1000 100

4
examples/SPIN/spinmin/in.spinmin.iron
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@ -28,8 +28,6 @@ neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 #fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0 fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
fix_modify 1 energy yes fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice no
timestep 0.0001 timestep 0.0001
@ -53,5 +51,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin min_style spin
min_modify alpha_damp 1.0 discret_factor 10.0 min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 100000 1000 minimize 1.0e-10 1.0e-10 100000 1000

11
examples/kim/in.query Normal file
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@ -0,0 +1,11 @@
# example for performing a query to the OpenKIM test database to retrieve
# a parameter to be used in the input. here it requests the aluminium
# lattice constant for a specific test used for a specific model and then
# assigns it to the variable 'latconst'
units metal
info variables out log
kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
info variables out log
lattice fcc ${latconst}

34
examples/kim/log.22Mar2019.query.g++.1 Normal file
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@ -0,0 +1,34 @@
LAMMPS (28 Feb 2019)
# example for performing a query to the OpenKIM test database to retrieve
# a parameter to be used in the input. here it requests the aluminium
# lattice constant for a specific test used for a specific model and then
# assigns it to the variable 'latconst'
units metal
info variables out log
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
Printed on Fri Mar 22 20:00:56 2019
Variable information:
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
info variables out log
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
Printed on Fri Mar 22 20:00:57 2019
Variable information:
Variable[ 0]: latconst , style = string , def = 4.03208274841
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
lattice fcc ${latconst}
lattice fcc 4.03208274841
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
Total wall time: 0:00:00

2
lib/gpu/lal_device.cpp
View File

@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
" -DBLOCK_CELL_ID="+params[11]+ " -DBLOCK_CELL_ID="+params[11]+
" -DMAX_BIO_SHARED_TYPES="+params[12]; " -DMAX_BIO_SHARED_TYPES="+params[12];
} }
_ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+ _ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string; std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
#endif #endif
return 0; return 0;

7
lib/kim/Makefile.lammps
View File

@ -17,13 +17,18 @@
ifeq ($(strip $(shell pkg-config --version)),) ifeq ($(strip $(shell pkg-config --version)),)
$(error 'pkg-config' not found, but is required to configure the KIM API) $(error 'pkg-config' not found, but is required to configure the KIM API)
endif endif
kim_PREFIX := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null) kim_PREFIX := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null)
kim_PREFIX := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,) kim_PREFIX := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,)
kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX)) kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX))
# there is no usable libcurl installation
ifeq ($(shell curl-config --version 2> /dev/null),)
kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null)
kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null)
else
kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) $(shell curl-config --cflags) -DLMP_KIM_CURL
kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) $(shell curl-config --libs)
endif
ifeq ($(strip $(kim_SYSINC)),) ifeq ($(strip $(kim_SYSINC)),)
$(error 'pkg-config' could not find an installed KIM API library.) $(error 'pkg-config' could not find an installed KIM API library.)

6
lib/kim/README
View File

@ -13,6 +13,12 @@ do the same thing by typing "python Install.py" from within this
directory, or you can do it manually by following the instructions directory, or you can do it manually by following the instructions
below. below.
As of KIM API version 2, the KIM package also provides a LAMMPS command
to perform queries through the OpenKIM web API. This feature requires
that the CURL library (libcurl) development package and its configuration
query tool, curl-config, are installed. The provided Makefile.lammps
is set up to automatically detect this.
----------------- -----------------
Instructions: Instructions:

7
src/.gitignore vendored
View File

@ -26,6 +26,11 @@
/*_ssa.h /*_ssa.h
/*_ssa.cpp /*_ssa.cpp
/kim_query.cpp
/kim_query.h
/pair_kim.cpp
/pair_kim.h
/kokkos.cpp /kokkos.cpp
/kokkos.h /kokkos.h
/kokkos_type.h /kokkos_type.h
@ -818,8 +823,6 @@
/pair_hbond_dreiding_morse.h /pair_hbond_dreiding_morse.h
/pair_ilp_graphene_hbn.cpp /pair_ilp_graphene_hbn.cpp
/pair_ilp_graphene_hbn.h /pair_ilp_graphene_hbn.h
/pair_kim.cpp
/pair_kim.h
/pair_kolmogorov_crespi_full.cpp /pair_kolmogorov_crespi_full.cpp
/pair_kolmogorov_crespi_full.h /pair_kolmogorov_crespi_full.h
/pair_kolmogorov_crespi_z.cpp /pair_kolmogorov_crespi_z.cpp

3
src/ASPHERE/pair_gayberne.cpp
View File

@ -94,8 +94,7 @@ void PairGayBerne::compute(int eflag, int vflag)
double *iquat,*jquat; double *iquat,*jquat;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
AtomVecEllipsoid::Bonus *bonus = avec->bonus; AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid; int *ellipsoid = atom->ellipsoid;

3
src/ASPHERE/pair_line_lj.cpp
View File

@ -77,8 +77,7 @@ void PairLineLJ::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/ASPHERE/pair_resquared.cpp
View File

@ -85,8 +85,7 @@ void PairRESquared::compute(int eflag, int vflag)
RE2Vars wi,wj; RE2Vars wi,wj;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/ASPHERE/pair_tri_lj.cpp
View File

@ -77,8 +77,7 @@ void PairTriLJ::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
AtomVecTri::Bonus *bonus = avec->bonus; AtomVecTri::Bonus *bonus = avec->bonus;
double **x = atom->x; double **x = atom->x;

3
src/BODY/pair_body_nparticle.cpp
View File

@ -77,8 +77,7 @@ void PairBodyNparticle::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/BODY/pair_body_rounded_polygon.cpp
View File

@ -111,8 +111,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **v = atom->v; double **v = atom->v;

3
src/BODY/pair_body_rounded_polyhedron.cpp
View File

@ -127,8 +127,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **v = atom->v; double **v = atom->v;

3
src/CLASS2/angle_class2.cpp
View File

@ -78,8 +78,7 @@ void AngleClass2::compute(int eflag, int vflag)
double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
eangle = 0.0; eangle = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CLASS2/bond_class2.cpp
View File

@ -56,8 +56,7 @@ void BondClass2::compute(int eflag, int vflag)
double rsq,r,dr,dr2,dr3,dr4,de_bond; double rsq,r,dr,dr2,dr3,dr4,de_bond;
ebond = 0.0; ebond = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CLASS2/dihedral_class2.cpp
View File

@ -118,8 +118,7 @@ void DihedralClass2::compute(int eflag, int vflag)
double fabcd[4][3]; double fabcd[4][3];
edihedral = 0.0; edihedral = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CLASS2/improper_class2.cpp
View File

@ -90,8 +90,7 @@ void ImproperClass2::compute(int eflag, int vflag)
double fabcd[4][3]; double fabcd[4][3];
eimproper = 0.0; eimproper = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = 0;
for (i = 0; i < 3; i++) for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++) for (j = 0; j < 4; j++)

29
src/CLASS2/pair_lj_class2.cpp
View File

@ -38,20 +38,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
PairLJClass2::~PairLJClass2() PairLJClass2::~PairLJClass2()
{ {
if (!copymode) { if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut); if (allocated) {
memory->destroy(epsilon); memory->destroy(setflag);
memory->destroy(sigma); memory->destroy(cutsq);
memory->destroy(lj1);
memory->destroy(lj2); memory->destroy(cut);
memory->destroy(lj3); memory->destroy(epsilon);
memory->destroy(lj4); memory->destroy(sigma);
memory->destroy(offset); memory->destroy(lj1);
} memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
} }
} }
@ -65,8 +65,7 @@ void PairLJClass2::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

35
src/CLASS2/pair_lj_class2_coul_cut.cpp
View File

@ -39,23 +39,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulCut::~PairLJClass2CoulCut() PairLJClass2CoulCut::~PairLJClass2CoulCut()
{ {
if (!copymode) { if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj); if (allocated) {
memory->destroy(cut_ljsq); memory->destroy(setflag);
memory->destroy(cut_coul); memory->destroy(cutsq);
memory->destroy(cut_coulsq);
memory->destroy(epsilon); memory->destroy(cut_lj);
memory->destroy(sigma); memory->destroy(cut_ljsq);
memory->destroy(lj1); memory->destroy(cut_coul);
memory->destroy(lj2); memory->destroy(cut_coulsq);
memory->destroy(lj3); memory->destroy(epsilon);
memory->destroy(lj4); memory->destroy(sigma);
memory->destroy(offset); memory->destroy(lj1);
} memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
} }
} }
@ -70,8 +70,7 @@ void PairLJClass2CoulCut::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

31
src/CLASS2/pair_lj_class2_coul_long.cpp
View File

@ -50,21 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulLong::~PairLJClass2CoulLong() PairLJClass2CoulLong::~PairLJClass2CoulLong()
{ {
if (!copymode) { if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj); if (allocated) {
memory->destroy(cut_ljsq); memory->destroy(setflag);
memory->destroy(epsilon); memory->destroy(cutsq);
memory->destroy(sigma);
memory->destroy(lj1); memory->destroy(cut_lj);
memory->destroy(lj2); memory->destroy(cut_ljsq);
memory->destroy(lj3); memory->destroy(epsilon);
memory->destroy(lj4); memory->destroy(sigma);
memory->destroy(offset); memory->destroy(lj1);
} memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
} }
if (ftable) free_tables(); if (ftable) free_tables();
} }
@ -82,8 +82,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/COLLOID/pair_brownian.cpp
View File

@ -80,8 +80,7 @@ void PairBrownian::compute(int eflag, int vflag)
double rsq,r,h_sep,radi; double rsq,r,h_sep,radi;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/COLLOID/pair_brownian_poly.cpp
View File

@ -66,8 +66,7 @@ void PairBrownianPoly::compute(int eflag, int vflag)
double rsq,r,h_sep,beta0,beta1,radi,radj; double rsq,r,h_sep,beta0,beta1,radi,radj;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/COLLOID/pair_colloid.cpp
View File

@ -78,8 +78,7 @@ void PairColloid::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/COLLOID/pair_lubricate.cpp
View File

@ -88,8 +88,7 @@ void PairLubricate::compute(int eflag, int vflag)
double vxmu2f = force->vxmu2f; double vxmu2f = force->vxmu2f;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **v = atom->v; double **v = atom->v;

3
src/COLLOID/pair_lubricateU.cpp
View File

@ -116,8 +116,7 @@ void PairLubricateU::compute(int eflag, int vflag)
int nghost = atom->nghost; int nghost = atom->nghost;
int nall = nlocal + nghost; int nall = nlocal + nghost;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
// skip compute() if called from integrate::setup() // skip compute() if called from integrate::setup()
// this is b/c do not want compute() to update velocities twice on a restart // this is b/c do not want compute() to update velocities twice on a restart

3
src/COLLOID/pair_lubricateU_poly.cpp
View File

@ -78,8 +78,7 @@ void PairLubricateUPoly::compute(int eflag, int vflag)
double **f = atom->f; double **f = atom->f;
double **torque = atom->torque; double **torque = atom->torque;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
// grow per-atom arrays if necessary // grow per-atom arrays if necessary
// need to be atom->nmax in length // need to be atom->nmax in length

3
src/COLLOID/pair_lubricate_poly.cpp
View File

@ -72,8 +72,7 @@ void PairLubricatePoly::compute(int eflag, int vflag)
double vxmu2f = force->vxmu2f; double vxmu2f = force->vxmu2f;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **v = atom->v; double **v = atom->v;

3
src/COLLOID/pair_yukawa_colloid.cpp
View File

@ -46,8 +46,7 @@ void PairYukawaColloid::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_born_coul_dsf_cs.cpp
View File

@ -57,8 +57,7 @@ void PairBornCoulDSFCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_born_coul_long_cs.cpp
View File

@ -68,8 +68,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_born_coul_wolf_cs.cpp
View File

@ -53,8 +53,7 @@ void PairBornCoulWolfCS::compute(int eflag, int vflag)
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_buck_coul_long_cs.cpp
View File

@ -68,8 +68,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_coul_long_cs.cpp
View File

@ -69,8 +69,7 @@ void PairCoulLongCS::compute(int eflag, int vflag)
double rsq; double rsq;
ecoul = 0.0; ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/CORESHELL/pair_coul_wolf_cs.cpp
View File

@ -53,8 +53,7 @@ void PairCoulWolfCS::compute(int eflag, int vflag)
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
ecoul = 0.0; ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

6
src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
View File

@ -74,8 +74,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag)
double rsq; double rsq;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;
@ -399,8 +398,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
double rsq; double rsq;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/DIPOLE/pair_lj_cut_dipole_cut.cpp
View File

@ -69,8 +69,7 @@ void PairLJCutDipoleCut::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/DIPOLE/pair_lj_cut_dipole_long.cpp
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@ -90,8 +90,7 @@ void PairLJCutDipoleLong::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/DIPOLE/pair_lj_long_dipole_long.cpp
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@ -405,8 +405,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
double evdwl,ecoul,fpair; double evdwl,ecoul,fpair;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x, *x0 = x[0]; double **x = atom->x, *x0 = x[0];
double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu; double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu;

3
src/GPU/pair_beck_gpu.cpp
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@ -84,8 +84,7 @@ PairBeckGPU::~PairBeckGPU()
void PairBeckGPU::compute(int eflag, int vflag) void PairBeckGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_born_coul_long_cs_gpu.cpp
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@ -106,8 +106,7 @@ PairBornCoulLongCSGPU::~PairBornCoulLongCSGPU()
void PairBornCoulLongCSGPU::compute(int eflag, int vflag) void PairBornCoulLongCSGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_born_coul_long_gpu.cpp
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@ -101,8 +101,7 @@ PairBornCoulLongGPU::~PairBornCoulLongGPU()
void PairBornCoulLongGPU::compute(int eflag, int vflag) void PairBornCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_born_coul_wolf_cs_gpu.cpp
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@ -94,8 +94,7 @@ PairBornCoulWolfCSGPU::~PairBornCoulWolfCSGPU()
void PairBornCoulWolfCSGPU::compute(int eflag, int vflag) void PairBornCoulWolfCSGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_born_coul_wolf_gpu.cpp
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@ -92,8 +92,7 @@ PairBornCoulWolfGPU::~PairBornCoulWolfGPU()
void PairBornCoulWolfGPU::compute(int eflag, int vflag) void PairBornCoulWolfGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_born_gpu.cpp
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@ -87,8 +87,7 @@ PairBornGPU::~PairBornGPU()
void PairBornGPU::compute(int eflag, int vflag) void PairBornGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_buck_coul_cut_gpu.cpp
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@ -88,8 +88,7 @@ PairBuckCoulCutGPU::~PairBuckCoulCutGPU()
void PairBuckCoulCutGPU::compute(int eflag, int vflag) void PairBuckCoulCutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_buck_coul_long_gpu.cpp
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@ -97,8 +97,7 @@ PairBuckCoulLongGPU::~PairBuckCoulLongGPU()
void PairBuckCoulLongGPU::compute(int eflag, int vflag) void PairBuckCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_buck_gpu.cpp
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@ -85,8 +85,7 @@ PairBuckGPU::~PairBuckGPU()
void PairBuckGPU::compute(int eflag, int vflag) void PairBuckGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_colloid_gpu.cpp
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@ -85,8 +85,7 @@ PairColloidGPU::~PairColloidGPU()
void PairColloidGPU::compute(int eflag, int vflag) void PairColloidGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_coul_cut_gpu.cpp
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@ -85,8 +85,7 @@ PairCoulCutGPU::~PairCoulCutGPU()
void PairCoulCutGPU::compute(int eflag, int vflag) void PairCoulCutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_coul_debye_gpu.cpp
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@ -86,8 +86,7 @@ PairCoulDebyeGPU::~PairCoulDebyeGPU()
void PairCoulDebyeGPU::compute(int eflag, int vflag) void PairCoulDebyeGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_coul_dsf_gpu.cpp
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@ -97,8 +97,7 @@ PairCoulDSFGPU::~PairCoulDSFGPU()
void PairCoulDSFGPU::compute(int eflag, int vflag) void PairCoulDSFGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_coul_long_cs_gpu.cpp
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@ -99,8 +99,7 @@ PairCoulLongCSGPU::~PairCoulLongCSGPU()
void PairCoulLongCSGPU::compute(int eflag, int vflag) void PairCoulLongCSGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_coul_long_gpu.cpp
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@ -94,8 +94,7 @@ PairCoulLongGPU::~PairCoulLongGPU()
void PairCoulLongGPU::compute(int eflag, int vflag) void PairCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_dpd_gpu.cpp
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@ -225,8 +225,7 @@ PairDPDGPU::~PairDPDGPU()
void PairDPDGPU::compute(int eflag, int vflag) void PairDPDGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_dpd_tstat_gpu.cpp
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@ -228,8 +228,7 @@ PairDPDTstatGPU::~PairDPDTstatGPU()
void PairDPDTstatGPU::compute(int eflag, int vflag) void PairDPDTstatGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
// adjust sigma if target T is changing // adjust sigma if target T is changing

3
src/GPU/pair_eam_alloy_gpu.cpp
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@ -94,8 +94,7 @@ double PairEAMAlloyGPU::memory_usage()
void PairEAMAlloyGPU::compute(int eflag, int vflag) void PairEAMAlloyGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
// compute density on each atom on GPU // compute density on each atom on GPU

3
src/GPU/pair_eam_fs_gpu.cpp
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@ -92,8 +92,7 @@ double PairEAMFSGPU::memory_usage()
void PairEAMFSGPU::compute(int eflag, int vflag) void PairEAMFSGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
// compute density on each atom on GPU // compute density on each atom on GPU

3
src/GPU/pair_eam_gpu.cpp
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@ -95,8 +95,7 @@ double PairEAMGPU::memory_usage()
void PairEAMGPU::compute(int eflag, int vflag) void PairEAMGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
// compute density on each atom on GPU // compute density on each atom on GPU

3
src/GPU/pair_gauss_gpu.cpp
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@ -82,8 +82,7 @@ PairGaussGPU::~PairGaussGPU()
void PairGaussGPU::compute(int eflag, int vflag) void PairGaussGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_gayberne_gpu.cpp
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@ -92,8 +92,7 @@ PairGayBerneGPU::~PairGayBerneGPU()
void PairGayBerneGPU::compute(int eflag, int vflag) void PairGayBerneGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj96_cut_gpu.cpp
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@ -82,8 +82,7 @@ PairLJ96CutGPU::~PairLJ96CutGPU()
void PairLJ96CutGPU::compute(int eflag, int vflag) void PairLJ96CutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_charmm_coul_long_gpu.cpp
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@ -99,8 +99,7 @@ PairLJCharmmCoulLongGPU::~PairLJCharmmCoulLongGPU()
void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag) void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_class2_coul_long_gpu.cpp
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@ -96,8 +96,7 @@ PairLJClass2CoulLongGPU::~PairLJClass2CoulLongGPU()
void PairLJClass2CoulLongGPU::compute(int eflag, int vflag) void PairLJClass2CoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_class2_gpu.cpp
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@ -81,8 +81,7 @@ PairLJClass2GPU::~PairLJClass2GPU()
void PairLJClass2GPU::compute(int eflag, int vflag) void PairLJClass2GPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cubic_gpu.cpp
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@ -86,8 +86,7 @@ PairLJCubicGPU::~PairLJCubicGPU()
void PairLJCubicGPU::compute(int eflag, int vflag) void PairLJCubicGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cut_coul_cut_gpu.cpp
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@ -87,8 +87,7 @@ PairLJCutCoulCutGPU::~PairLJCutCoulCutGPU()
void PairLJCutCoulCutGPU::compute(int eflag, int vflag) void PairLJCutCoulCutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cut_coul_debye_gpu.cpp
View File

@ -89,8 +89,7 @@ ljcd_gpu_clear();
void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag) void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
View File

@ -98,8 +98,7 @@ PairLJCutCoulDSFGPU::~PairLJCutCoulDSFGPU()
void PairLJCutCoulDSFGPU::compute(int eflag, int vflag) void PairLJCutCoulDSFGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cut_coul_long_gpu.cpp
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@ -99,8 +99,7 @@ PairLJCutCoulLongGPU::~PairLJCutCoulLongGPU()
void PairLJCutCoulLongGPU::compute(int eflag, int vflag) void PairLJCutCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_cut_coul_msm_gpu.cpp
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@ -88,8 +88,7 @@ PairLJCutCoulMSMGPU::~PairLJCutCoulMSMGPU()
void PairLJCutCoulMSMGPU::compute(int eflag, int vflag) void PairLJCutCoulMSMGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

6
src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
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@ -89,8 +89,7 @@ PairLJCutDipoleCutGPU::~PairLJCutDipoleCutGPU()
void PairLJCutDipoleCutGPU::compute(int eflag, int vflag) void PairLJCutDipoleCutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;
@ -199,8 +198,7 @@ void PairLJCutDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vfla
int *jlist; int *jlist;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

6
src/GPU/pair_lj_cut_dipole_long_gpu.cpp
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@ -100,8 +100,7 @@ PairLJCutDipoleLongGPU::~PairLJCutDipoleLongGPU()
void PairLJCutDipoleLongGPU::compute(int eflag, int vflag) void PairLJCutDipoleLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;
@ -228,8 +227,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl
int *jlist; int *jlist;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/GPU/pair_lj_cut_gpu.cpp
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@ -86,8 +86,7 @@ PairLJCutGPU::~PairLJCutGPU()
void PairLJCutGPU::compute(int eflag, int vflag) void PairLJCutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_expand_coul_long_gpu.cpp
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@ -99,8 +99,7 @@ PairLJExpandCoulLongGPU::~PairLJExpandCoulLongGPU()
void PairLJExpandCoulLongGPU::compute(int eflag, int vflag) void PairLJExpandCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_expand_gpu.cpp
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@ -85,8 +85,7 @@ PairLJExpandGPU::~PairLJExpandGPU()
void PairLJExpandGPU::compute(int eflag, int vflag) void PairLJExpandGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_gromacs_gpu.cpp
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@ -87,8 +87,7 @@ PairLJGromacsGPU::~PairLJGromacsGPU()
void PairLJGromacsGPU::compute(int eflag, int vflag) void PairLJGromacsGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_sdk_coul_long_gpu.cpp
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@ -102,8 +102,7 @@ PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()
void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_lj_sdk_gpu.cpp
View File

@ -87,8 +87,7 @@ PairLJSDKGPU::~PairLJSDKGPU()
void PairLJSDKGPU::compute(int eflag, int vflag) void PairLJSDKGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

6
src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
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@ -88,8 +88,7 @@ PairLJSFDipoleSFGPU::~PairLJSFDipoleSFGPU()
void PairLJSFDipoleSFGPU::compute(int eflag, int vflag) void PairLJSFDipoleSFGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;
@ -202,8 +201,7 @@ void PairLJSFDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
int *jlist; int *jlist;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x; double **x = atom->x;
double **f = atom->f; double **f = atom->f;

3
src/GPU/pair_mie_cut_gpu.cpp
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@ -83,8 +83,7 @@ PairMIECutGPU::~PairMIECutGPU()
void PairMIECutGPU::compute(int eflag, int vflag) void PairMIECutGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_morse_gpu.cpp
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@ -81,8 +81,7 @@ PairMorseGPU::~PairMorseGPU()
void PairMorseGPU::compute(int eflag, int vflag) void PairMorseGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_resquared_gpu.cpp
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@ -94,8 +94,7 @@ PairRESquaredGPU::~PairRESquaredGPU()
void PairRESquaredGPU::compute(int eflag, int vflag) void PairRESquaredGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_soft_gpu.cpp
View File

@ -86,8 +86,7 @@ PairSoftGPU::~PairSoftGPU()
void PairSoftGPU::compute(int eflag, int vflag) void PairSoftGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_sw_gpu.cpp
View File

@ -93,8 +93,7 @@ PairSWGPU::~PairSWGPU()
void PairSWGPU::compute(int eflag, int vflag) void PairSWGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_table_gpu.cpp
View File

@ -89,8 +89,7 @@ PairTableGPU::~PairTableGPU()
void PairTableGPU::compute(int eflag, int vflag) void PairTableGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

3
src/GPU/pair_tersoff_gpu.cpp
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@ -97,8 +97,7 @@ PairTersoffGPU::~PairTersoffGPU()
void PairTersoffGPU::compute(int eflag, int vflag) void PairTersoffGPU::compute(int eflag, int vflag)
{ {
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;

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