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

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
2019-03-26 10:59:21 -06:00 · 2019-03-26 10:59:21 -06:00 · b8747ce8fb
parent 676370ade7 e2e4fe2cf7
commit b8747ce8fb
611 changed files with 1668 additions and 1900 deletions
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
 endif()

 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)
-  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})
  list(APPEND LAMMPS_LINK_LIBS molfile)
 endif()
@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
  add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
 endif()

-
 if(PKG_USER-SMD)
  option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
  if(DOWNLOAD_EIGEN3)
@ -670,6 +670,12 @@ if(PKG_USER-VTK)
 endif()

 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)
  if(DOWNLOAD_KIM)
    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
 ######################################
-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")
+add_custom_target(gitversion COMMAND ${CMAKE_COMMAND}
+  -DCMAKE_CURRENT_SOURCE_DIR="${CMAKE_CURRENT_SOURCE_DIR}"
+  -DGIT_EXECUTABLE="${GIT_EXECUTABLE}"
+  -DGIT_FOUND="${GIT_FOUND}"
+  -DLAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
+  -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/generate_lmpgitversion.cmake)
+set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES ${LAMMPS_STYLE_HEADERS_DIR}/gitversion.h)
+list(APPEND LAMMPS_DEPS gitversion)

 ###########################################
 # Actually add executable and lib to build
--- a/cmake/Modules/generate_lmpgitversion.cmake
+++ b/cmake/Modules/generate_lmpgitversion.cmake
@ -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")
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@ -169,16 +169,18 @@ used to build the GPU library.

 KIM package :h4,link(kim)

-To build with this package, the KIM library must be downloaded and
-built on your system.  It must include the KIM models that you want to
-use with LAMMPS.
+To build with this package, the KIM library with API v2 must be downloaded
+and built on your system.  It must include the KIM models that you want to
+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
 (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
-specific EAM potential file.  Also note that installing the KIM API
-library with all its models, may take around 30 min to build.  Of
-course you only need to do that once.
+specific EAM potential file.  Also note that downloading and installing
+the KIM API library with all its models, may take a long time (10s of
+minutes to hours) to build.  Of course you only need to do that once.

 See the list of KIM model drivers here:
 https://openkim.org/browse/model-drivers/alphabetical
@ -893,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)

 [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]:

@ -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
 not valid for your system, you will need to edit the Makefile.lammps
 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

--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@ -68,6 +68,7 @@ An alphabetic list of all general LAMMPS commands.
 "improper_style"_improper_style.html,
 "include"_include.html,
 "jump"_jump.html,
+"kim_query"_kim_query.html,
 "kspace_modify"_kspace_modify.html,
 "kspace_style"_kspace_style.html,
 "label"_label.html,
@ -78,6 +79,7 @@ An alphabetic list of all general LAMMPS commands.
 "minimize"_minimize.html,
 "min_modify"_min_modify.html,
 "min_style"_min_style.html,
+"min_style spin"_min_spin.html,
 "molecule"_molecule.html,
 "ndx2group"_group2ndx.html,
 "neb"_neb.html,
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@ -341,6 +341,8 @@ KIM package :link(PKG-KIM),h4
 A "pair_style kim"_pair_kim.html command which is a wrapper on the
 Knowledge Base for Interatomic Models (KIM) repository of interatomic
 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
 system.
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@ -53,6 +53,7 @@ Commands :h1
   include
   info
   jump
+   kim_query
   kspace_modify
   kspace_style
   label
@ -61,6 +62,7 @@ Commands :h1
   mass
   message
   min_modify
+   min_spin
   min_style
   minimize
   molecule
--- a/doc/src/kim_query.txt
+++ b/doc/src/kim_query.txt
@ -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
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@ -167,6 +167,7 @@ if.html
 include.html
 info.html
 jump.html
+kim_query.html
 label.html
 lattice.html
 log.html
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@ -13,14 +13,14 @@ min_modify command :h3
 min_modify keyword values ... :pre

 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
    max = maximum distance for line search to move (distance units)
  {line} value = {backtrack} or {quadratic} or {forcezero}
    backtrack,quadratic,forcezero = style of linesearch to use 
  {alpha_damp} value = damping
    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
 :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
 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. 
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert
 damping. It defines a relaxation rate toward an equilibrium for
 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. 
 See "min_spin"_min_spin.html for more information about those
 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

--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@ -3,7 +3,6 @@
 :link(lws,http://lammps.sandia.gov)
 :link(ld,Manual.html)
 :link(lc,Commands_all.html)
-
 :line

 min_style spin command :h3
@ -14,8 +13,7 @@ min_style spin :pre

 [Examples:]

-min_style 	spin
-min_modify      alpha_damp 1.0 discret_factor 10.0 :pre
+min_style 	spin :pre 

 [Description:]

@ -27,30 +25,34 @@ timestep, according to:

 :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 
 "min_modify"_min_modify.html command. 

 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 
 system:

 :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
 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. 
-{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.

 NOTE: The {spin} style replaces the force tolerance by a torque
 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:]

@ -59,5 +61,5 @@ tolerance. See "minimize"_minimize.html for more explanation.

 [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.
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@ -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
 building LAMMPS.

-See the examples/kim dir for an input script that uses a KIM model (potential)
-for Lennard-Jones.  Note, for this example input script, the example models
-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.
-
+See the examples/kim dir for an input script that uses a KIM model
+(potential) for Lennard-Jones.
+ 
 :line

 The argument {model} is the name of the KIM model for a specific
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@ -1382,6 +1382,7 @@ libAtoms
 libawpmd
 libch
 libcolvars
+libcurl
 libdir
 libdl
 libfftw
--- a/examples/SPIN/spinmin/in.spinmin.bfo
+++ b/examples/SPIN/spinmin/in.spinmin.bfo
@ -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 anisotropy 0.0000033 0.0 0.0 1.0
 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

@ -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]

 min_style	spin
-min_modify 	alpha_damp 1.0 discret_factor 10.0
-minimize        0.0 0.0 10000 1000
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
+minimize        1.0e-10 0.0 1000 100
--- a/examples/SPIN/spinmin/in.spinmin.iron
+++ b/examples/SPIN/spinmin/in.spinmin.iron
@ -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 anisotropy 0.0001 0.0 0.0 1.0
 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

@ -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]

 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
--- a/examples/kim/in.query
+++ b/examples/kim/in.query
@ -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}
--- a/examples/kim/log.22Mar2019.query.g++.1
+++ b/examples/kim/log.22Mar2019.query.g++.1
@ -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 ${latconst}
+lattice fcc 4.03208274841
+Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
+Total wall time: 0:00:00
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
                        " -DBLOCK_CELL_ID="+params[11]+
                        " -DMAX_BIO_SHARED_TYPES="+params[12];
  }
-  _ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
+  _ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
                      std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
  #endif
  return 0;
--- a/lib/kim/Makefile.lammps
+++ b/lib/kim/Makefile.lammps
@ -17,13 +17,18 @@
 ifeq ($(strip $(shell pkg-config --version)),)
  $(error 'pkg-config' not found, but is required to configure the KIM API)
 endif
-
 kim_PREFIX  := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null)
 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))

+# 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_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)),)
  $(error 'pkg-config' could not find an installed KIM API library.)
--- a/lib/kim/README
+++ b/lib/kim/README
@ -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
 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:
--- a/src/.gitignore
+++ b/src/.gitignore
@ -26,6 +26,11 @@
 /*_ssa.h
 /*_ssa.cpp

+/kim_query.cpp
+/kim_query.h
+/pair_kim.cpp
+/pair_kim.h
+
 /kokkos.cpp
 /kokkos.h
 /kokkos_type.h
@ -818,8 +823,6 @@
 /pair_hbond_dreiding_morse.h
 /pair_ilp_graphene_hbn.cpp
 /pair_ilp_graphene_hbn.h
-/pair_kim.cpp
-/pair_kim.h
 /pair_kolmogorov_crespi_full.cpp
 /pair_kolmogorov_crespi_full.h
 /pair_kolmogorov_crespi_z.cpp
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@ -94,8 +94,7 @@ void PairGayBerne::compute(int eflag, int vflag)
  double *iquat,*jquat;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
  int *ellipsoid = atom->ellipsoid;
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@ -77,8 +77,7 @@ void PairLineLJ::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@ -85,8 +85,7 @@ void PairRESquared::compute(int eflag, int vflag)
  RE2Vars wi,wj;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@ -77,8 +77,7 @@ void PairTriLJ::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  AtomVecTri::Bonus *bonus = avec->bonus;
  double **x = atom->x;
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@ -77,8 +77,7 @@ void PairBodyNparticle::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@ -111,8 +111,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **v = atom->v;
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@ -127,8 +127,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **v = atom->v;
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@ -78,8 +78,7 @@ void AngleClass2::compute(int eflag, int vflag)
  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;

  eangle = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@ -56,8 +56,7 @@ void BondClass2::compute(int eflag, int vflag)
  double rsq,r,dr,dr2,dr3,dr4,de_bond;

  ebond = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@ -118,8 +118,7 @@ void DihedralClass2::compute(int eflag, int vflag)
  double fabcd[4][3];

  edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@ -90,8 +90,7 @@ void ImproperClass2::compute(int eflag, int vflag)
  double fabcd[4][3];

  eimproper = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
+  ev_init(eflag,vflag);

  for (i = 0; i < 3; i++)
    for (j = 0; j < 4; j++)
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@ -38,20 +38,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)

 PairLJClass2::~PairLJClass2()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;

-      memory->destroy(cut);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    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;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@ -39,23 +39,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)

 PairLJClass2CoulCut::~PairLJClass2CoulCut()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;

-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(cut_coul);
-      memory->destroy(cut_coulsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    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;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@ -50,21 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)

 PairLJClass2CoulLong::~PairLJClass2CoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;

-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
  }
  if (ftable) free_tables();
 }
@ -82,8 +82,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@ -80,8 +80,7 @@ void PairBrownian::compute(int eflag, int vflag)
  double rsq,r,h_sep,radi;
  int *ilist,*jlist,*numneigh,**firstneigh;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@ -66,8 +66,7 @@ void PairBrownianPoly::compute(int eflag, int vflag)
  double rsq,r,h_sep,beta0,beta1,radi,radj;
  int *ilist,*jlist,*numneigh,**firstneigh;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@ -78,8 +78,7 @@ void PairColloid::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@ -88,8 +88,7 @@ void PairLubricate::compute(int eflag, int vflag)

  double vxmu2f = force->vxmu2f;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **v = atom->v;
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@ -116,8 +116,7 @@ void PairLubricateU::compute(int eflag, int vflag)
  int nghost = atom->nghost;
  int nall = nlocal + nghost;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  // skip compute() if called from integrate::setup()
  // this is b/c do not want compute() to update velocities twice on a restart
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@ -78,8 +78,7 @@ void PairLubricateUPoly::compute(int eflag, int vflag)
  double **f = atom->f;
  double **torque = atom->torque;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  // grow per-atom arrays if necessary
  // need to be atom->nmax in length
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@ -72,8 +72,7 @@ void PairLubricatePoly::compute(int eflag, int vflag)

  double vxmu2f = force->vxmu2f;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **v = atom->v;
--- a/src/COLLOID/pair_yukawa_colloid.cpp
+++ b/src/COLLOID/pair_yukawa_colloid.cpp
@ -46,8 +46,7 @@ void PairYukawaColloid::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
@ -57,8 +57,7 @@ void PairBornCoulDSFCS::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_born_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@ -68,8 +68,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
@ -53,8 +53,7 @@ void PairBornCoulWolfCS::compute(int eflag, int vflag)
  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_buck_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@ -68,8 +68,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_coul_long_cs.cpp
@ -69,8 +69,7 @@ void PairCoulLongCS::compute(int eflag, int vflag)
  double rsq;

  ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_coul_wolf_cs.cpp
@ -53,8 +53,7 @@ void PairCoulWolfCS::compute(int eflag, int vflag)
  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;

  ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
@ -74,8 +74,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag)
  double rsq;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
@ -399,8 +398,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
  double rsq;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@ -69,8 +69,7 @@ void PairLJCutDipoleCut::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@ -90,8 +90,7 @@ void PairLJCutDipoleLong::compute(int eflag, int vflag)
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@ -405,8 +405,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
  double evdwl,ecoul,fpair;
  evdwl = ecoul = 0.0;

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x, *x0 = x[0];
  double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu;
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@ -84,8 +84,7 @@ PairBeckGPU::~PairBeckGPU()

 void PairBeckGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@ -106,8 +106,7 @@ PairBornCoulLongCSGPU::~PairBornCoulLongCSGPU()

 void PairBornCoulLongCSGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@ -101,8 +101,7 @@ PairBornCoulLongGPU::~PairBornCoulLongGPU()

 void PairBornCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@ -94,8 +94,7 @@ PairBornCoulWolfCSGPU::~PairBornCoulWolfCSGPU()

 void PairBornCoulWolfCSGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@ -92,8 +92,7 @@ PairBornCoulWolfGPU::~PairBornCoulWolfGPU()

 void PairBornCoulWolfGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@ -87,8 +87,7 @@ PairBornGPU::~PairBornGPU()

 void PairBornGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@ -88,8 +88,7 @@ PairBuckCoulCutGPU::~PairBuckCoulCutGPU()

 void PairBuckCoulCutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@ -97,8 +97,7 @@ PairBuckCoulLongGPU::~PairBuckCoulLongGPU()

 void PairBuckCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@ -85,8 +85,7 @@ PairBuckGPU::~PairBuckGPU()

 void PairBuckGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@ -85,8 +85,7 @@ PairColloidGPU::~PairColloidGPU()

 void PairColloidGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@ -85,8 +85,7 @@ PairCoulCutGPU::~PairCoulCutGPU()

 void PairCoulCutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@ -86,8 +86,7 @@ PairCoulDebyeGPU::~PairCoulDebyeGPU()

 void PairCoulDebyeGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@ -97,8 +97,7 @@ PairCoulDSFGPU::~PairCoulDSFGPU()

 void PairCoulDSFGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@ -99,8 +99,7 @@ PairCoulLongCSGPU::~PairCoulLongCSGPU()

 void PairCoulLongCSGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@ -94,8 +94,7 @@ PairCoulLongGPU::~PairCoulLongGPU()

 void PairCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@ -225,8 +225,7 @@ PairDPDGPU::~PairDPDGPU()

 void PairDPDGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@ -228,8 +228,7 @@ PairDPDTstatGPU::~PairDPDTstatGPU()

 void PairDPDTstatGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  // adjust sigma if target T is changing

--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@ -94,8 +94,7 @@ double PairEAMAlloyGPU::memory_usage()

 void PairEAMAlloyGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+  ev_init(eflag,vflag);

  // compute density on each atom on GPU

--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@ -92,8 +92,7 @@ double PairEAMFSGPU::memory_usage()

 void PairEAMFSGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+  ev_init(eflag,vflag);

  // compute density on each atom on GPU

--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@ -95,8 +95,7 @@ double PairEAMGPU::memory_usage()

 void PairEAMGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+  ev_init(eflag,vflag);

  // compute density on each atom on GPU

--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@ -82,8 +82,7 @@ PairGaussGPU::~PairGaussGPU()

 void PairGaussGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@ -92,8 +92,7 @@ PairGayBerneGPU::~PairGayBerneGPU()

 void PairGayBerneGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@ -82,8 +82,7 @@ PairLJ96CutGPU::~PairLJ96CutGPU()

 void PairLJ96CutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@ -99,8 +99,7 @@ PairLJCharmmCoulLongGPU::~PairLJCharmmCoulLongGPU()

 void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@ -96,8 +96,7 @@ PairLJClass2CoulLongGPU::~PairLJClass2CoulLongGPU()

 void PairLJClass2CoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@ -81,8 +81,7 @@ PairLJClass2GPU::~PairLJClass2GPU()

 void PairLJClass2GPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@ -86,8 +86,7 @@ PairLJCubicGPU::~PairLJCubicGPU()

 void PairLJCubicGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@ -87,8 +87,7 @@ PairLJCutCoulCutGPU::~PairLJCutCoulCutGPU()

 void PairLJCutCoulCutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@ -89,8 +89,7 @@ ljcd_gpu_clear();

 void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@ -98,8 +98,7 @@ PairLJCutCoulDSFGPU::~PairLJCutCoulDSFGPU()

 void PairLJCutCoulDSFGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@ -99,8 +99,7 @@ PairLJCutCoulLongGPU::~PairLJCutCoulLongGPU()

 void PairLJCutCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@ -88,8 +88,7 @@ PairLJCutCoulMSMGPU::~PairLJCutCoulMSMGPU()

 void PairLJCutCoulMSMGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@ -89,8 +89,7 @@ PairLJCutDipoleCutGPU::~PairLJCutDipoleCutGPU()

 void PairLJCutDipoleCutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
@ -199,8 +198,7 @@ void PairLJCutDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vfla
  int *jlist;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@ -100,8 +100,7 @@ PairLJCutDipoleLongGPU::~PairLJCutDipoleLongGPU()

 void PairLJCutDipoleLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
@ -228,8 +227,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl
  int *jlist;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@ -86,8 +86,7 @@ PairLJCutGPU::~PairLJCutGPU()

 void PairLJCutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@ -99,8 +99,7 @@ PairLJExpandCoulLongGPU::~PairLJExpandCoulLongGPU()

 void PairLJExpandCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@ -85,8 +85,7 @@ PairLJExpandGPU::~PairLJExpandGPU()

 void PairLJExpandGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@ -87,8 +87,7 @@ PairLJGromacsGPU::~PairLJGromacsGPU()

 void PairLJGromacsGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@ -102,8 +102,7 @@ PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()

 void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@ -87,8 +87,7 @@ PairLJSDKGPU::~PairLJSDKGPU()

 void PairLJSDKGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@ -88,8 +88,7 @@ PairLJSFDipoleSFGPU::~PairLJSFDipoleSFGPU()

 void PairLJSFDipoleSFGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
@ -202,8 +201,7 @@ void PairLJSFDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
  int *jlist;

  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  double **x = atom->x;
  double **f = atom->f;
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@ -83,8 +83,7 @@ PairMIECutGPU::~PairMIECutGPU()

 void PairMIECutGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@ -81,8 +81,7 @@ PairMorseGPU::~PairMorseGPU()

 void PairMorseGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@ -94,8 +94,7 @@ PairRESquaredGPU::~PairRESquaredGPU()

 void PairRESquaredGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@ -86,8 +86,7 @@ PairSoftGPU::~PairSoftGPU()

 void PairSoftGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@ -93,8 +93,7 @@ PairSWGPU::~PairSWGPU()

 void PairSWGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@ -89,8 +89,7 @@ PairTableGPU::~PairTableGPU()

 void PairTableGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@ -97,8 +97,7 @@ PairTersoffGPU::~PairTersoffGPU()

 void PairTersoffGPU::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);

  int nall = atom->nlocal + atom->nghost;
  int inum, host_start;
--- a/Show More
+++ b/Show More