From c8aa06b959e96814b8da9031a707a0f5868268b3 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 21 Aug 2017 11:12:36 -0600
Subject: [PATCH 01/27] cmake: build libs separate

---
 cmake/CMakeLists.txt | 26 ++++++++++++++++++++------
 1 file changed, 20 insertions(+), 6 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 76c28fcb72..d917fef714 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -348,12 +348,26 @@ endforeach()
 foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
   USER-MOLFILE USER-QMMM)
   if(ENABLE_${SIMPLE_LIB})
-    string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
-    string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
-    file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
-      ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp)
-    list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES})
-    include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR})
+    string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
+    string(TOLOWER "${PKG_LIB}" PKG_LIB)
+    file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
+      ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
+    option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
+    if(BUILD_SHARED_PKG_LIBS)
+      add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
+      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+      if(INSTALL_LIB)
+        install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+      else()
+        message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
+      endif()
+    else()
+      add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
+    endif()
+    list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
+    foreach(PKG_SRC ${${SIMPLE_LIB}_SOURCES})
+      set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+    endforeach()
   endif()
 endforeach()
 

From 1f4c550f9fab00198f687af9fd2312b0fb02b66c Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 21 Aug 2017 13:09:52 -0600
Subject: [PATCH 02/27] cmake: make awpmd includes local

---
 cmake/CMakeLists.txt | 17 +++++++++++------
 1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d917fef714..22b1759ddc 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -248,11 +248,6 @@ if(ENABLE_USER-QMMM)
   list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
 endif()
 
-if(ENABLE_USER-AWPMD)
-  include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact
-    ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
-endif()
-
 if(ENABLE_USER-H5MD)
   find_package(HDF5 REQUIRED)
   list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})
@@ -366,11 +361,21 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     endif()
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     foreach(PKG_SRC ${${SIMPLE_LIB}_SOURCES})
-      set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+      if(PKG_LIB STREQUAL awpmd)
+        set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/systems/interact)
+        set_property(SOURCE ${PKG_SRC} APPEND APPEND_STRING PROPERTY COMPILE_FLAGS " -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/ivutils/include")
+      else()
+        set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+      endif()
     endforeach()
   endif()
 endforeach()
 
+if(ENABLE_USER-AWPMD)
+  set_target_properties(awpmd PROPERTIES INCLUDE_DIRECTORIES 
+    "${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact;${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include")
+endif()
+
 ######################################################################
 # packages which selectively include variants based on enabled styles
 # e.g. accelerator packages

From 5fcc19777c075e8749217ae27d0d0283eee8c903 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 21 Aug 2017 14:24:00 -0600
Subject: [PATCH 03/27] cmake: fix molfile compile

---
 cmake/CMakeLists.txt | 22 ++++++++++++----------
 1 file changed, 12 insertions(+), 10 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 22b1759ddc..1f8a0322f5 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -347,19 +347,21 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
     file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
-    option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
-    if(BUILD_SHARED_PKG_LIBS)
-      add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
-      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-      if(INSTALL_LIB)
-        install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    if(${PKG_LIB}_SOURCES) #some libs (e.g. molfile have headers only)
+      if(BUILD_SHARED_PKG_LIBS)
+        option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
+        add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
+        set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+        if(INSTALL_LIB)
+          install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+        else()
+          message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
+        endif()
       else()
-        message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
+        add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
       endif()
-    else()
-      add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
+      list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     endif()
-    list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     foreach(PKG_SRC ${${SIMPLE_LIB}_SOURCES})
       if(PKG_LIB STREQUAL awpmd)
         set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/systems/interact)

From cf3f15b0a5b3b0f68add1b65c5655e132ec2d0fe Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 21 Aug 2017 15:04:03 -0600
Subject: [PATCH 04/27] cmake: make h5md includes local

---
 cmake/CMakeLists.txt | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 1f8a0322f5..7ac0294f09 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -248,12 +248,6 @@ if(ENABLE_USER-QMMM)
   list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
 endif()
 
-if(ENABLE_USER-H5MD)
-  find_package(HDF5 REQUIRED)
-  list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})
-  include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
-endif()
-
 if(ENABLE_USER-VTK)
   find_package(VTK REQUIRED NO_MODULE)
   include(${VTK_USE_FILE})
@@ -366,6 +360,8 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
       if(PKG_LIB STREQUAL awpmd)
         set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/systems/interact)
         set_property(SOURCE ${PKG_SRC} APPEND APPEND_STRING PROPERTY COMPILE_FLAGS " -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/ivutils/include")
+      elseif(PKG_LIB STREQUAL h5md)
+        include_directories(${LAMMPS_LIB_SOURCE_DIR}/h5md/include) #ch5md.h is included indirectly in style.h
       else()
         set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
       endif()
@@ -378,6 +374,13 @@ if(ENABLE_USER-AWPMD)
     "${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact;${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include")
 endif()
 
+if(ENABLE_USER-H5MD)
+  find_package(HDF5 REQUIRED)
+  target_link_libraries(h5md ${HDF5_LIBRARIES})
+  set_target_properties(h5md PROPERTIES INCLUDE_DIRECTORIES
+    "${HDF5_INCLUDE_DIRS};${LAMMPS_LIB_SOURCE_DIR}/h5md/include")
+endif()
+
 ######################################################################
 # packages which selectively include variants based on enabled styles
 # e.g. accelerator packages

From 67ae2719a877a0cfd2605abeafbbe396c67d6b08 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 27 Aug 2017 03:04:32 -0400
Subject: [PATCH 05/27] Simplify lib build by using target_include_directories

---
 cmake/CMakeLists.txt | 21 +++++++--------------
 1 file changed, 7 insertions(+), 14 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7ac0294f09..53984cbf17 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -355,30 +355,23 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
         add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
       endif()
       list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
-    endif()
-    foreach(PKG_SRC ${${SIMPLE_LIB}_SOURCES})
       if(PKG_LIB STREQUAL awpmd)
-        set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/systems/interact)
-        set_property(SOURCE ${PKG_SRC} APPEND APPEND_STRING PROPERTY COMPILE_FLAGS " -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/ivutils/include")
+        target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
       elseif(PKG_LIB STREQUAL h5md)
-        include_directories(${LAMMPS_LIB_SOURCE_DIR}/h5md/include) #ch5md.h is included indirectly in style.h
+        target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
       else()
-        set_property(SOURCE ${PKG_SRC} APPEND PROPERTY COMPILE_FLAGS -I${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+        target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
       endif()
-    endforeach()
+    else()
+      include_directories(${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+    endif()
   endif()
 endforeach()
 
-if(ENABLE_USER-AWPMD)
-  set_target_properties(awpmd PROPERTIES INCLUDE_DIRECTORIES 
-    "${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact;${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include")
-endif()
-
 if(ENABLE_USER-H5MD)
   find_package(HDF5 REQUIRED)
   target_link_libraries(h5md ${HDF5_LIBRARIES})
-  set_target_properties(h5md PROPERTIES INCLUDE_DIRECTORIES
-    "${HDF5_INCLUDE_DIRS};${LAMMPS_LIB_SOURCE_DIR}/h5md/include")
+  target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
 endif()
 
 ######################################################################

From 76926b7fcf9828b774d2cf6fbfd4da3be4898b01 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 27 Aug 2017 03:54:40 -0400
Subject: [PATCH 06/27] Compile linalg as library and track link dependencies
 for correct link order

---
 cmake/CMakeLists.txt | 27 +++++++++++++++++++++++----
 1 file changed, 23 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 53984cbf17..6abf445f3d 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -162,12 +162,23 @@ endif()
 
 if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
   find_package(LAPACK)
-  if(LAPACK_FOUND)
-    list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
-  else()
+  if(NOT LAPACK_FOUND)
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
-    list(APPEND LIB_SOURCES ${LAPACK_SOURCES})
+
+    if(BUILD_SHARED_PKG_LIBS)
+      add_library(linalg SHARED ${LAPACK_SOURCES})
+      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+      if(INSTALL_LIB)
+        install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+      else()
+        message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
+      endif()
+    else()
+      add_library(linalg STATIC ${LAPACK_SOURCES})
+    endif()
+    target_compile_options(linalg PRIVATE -fno-second-underscore)
+    set(LAPACK_LIBRARIES linalg)
   endif()
 endif()
 
@@ -368,6 +379,14 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
   endif()
 endforeach()
 
+if(ENABLE_USER-AWPMD)
+  target_link_libraries(awpmd ${LAPACK_LIBRARIES})
+endif()
+
+if(ENABLE_USER-ATC)
+  target_link_libraries(atc ${LAPACK_LIBRARIES})
+endif()
+
 if(ENABLE_USER-H5MD)
   find_package(HDF5 REQUIRED)
   target_link_libraries(h5md ${HDF5_LIBRARIES})

From 47f16c0d70b349198aba02bfc94805062339ed57 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 07:06:08 -0600
Subject: [PATCH 07/27] cmake: move shared libs install warning in one place

---
 cmake/CMakeLists.txt | 11 ++++-------
 1 file changed, 4 insertions(+), 7 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 6abf445f3d..c130b9d090 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -43,7 +43,11 @@ include(CheckCCompilerFlag)
 # User input options                                                   #
 ########################################################################
 option(BUILD_SHARED_LIBS "Build shared libs" OFF)
+option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
 option(INSTALL_LIB "Install lammps library and header" ON)
+if(NOT INSTALL_LIB AND ( BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS ) )
+  message(FATAL_ERROR "Shared libs need to be installed, enable install with -DINSTALL_LIB=ON")
+endif()
 include(GNUInstallDirs)
 
 set(LAMMPS_LINK_LIBS)
@@ -171,8 +175,6 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
       set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
       if(INSTALL_LIB)
         install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-      else()
-        message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
       endif()
     else()
       add_library(linalg STATIC ${LAPACK_SOURCES})
@@ -354,13 +356,10 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
     if(${PKG_LIB}_SOURCES) #some libs (e.g. molfile have headers only)
       if(BUILD_SHARED_PKG_LIBS)
-        option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
         add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
         set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
         if(INSTALL_LIB)
           install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-        else()
-          message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
         endif()
       else()
         add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
@@ -562,8 +561,6 @@ set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
 if(INSTALL_LIB)
   install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
-elseif(BUILD_SHARED_LIBS)
-  message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
 endif()
 
 add_executable(lmp ${LMP_SOURCES})

From b7ec720f91fcda0513fa5757ff0d95f6755a6c39 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 07:13:55 -0600
Subject: [PATCH 08/27] link QUIP against LAPACK_LIB too

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c130b9d090..b15e7183e7 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -252,7 +252,7 @@ endif()
 
 if(ENABLE_USER-QUIP)
   find_package(QUIP REQUIRED)
-  list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
+  list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
 endif()
 
 if(ENABLE_USER-QMMM)

From bdc117bf1089ea63dd18226cb9b495e7d6332463 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 07:15:00 -0600
Subject: [PATCH 09/27] cmake: convert mscg into a lib

---
 cmake/CMakeLists.txt | 12 +++++-------
 1 file changed, 5 insertions(+), 7 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b15e7183e7..aec40ca852 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -291,13 +291,11 @@ if(ENABLE_MSCG)
       WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
   endif()
   file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
-  list(APPEND LIB_SOURCES ${MSCG_SOURCES})
-  foreach(MSCG_SOURCE ${MSCG_SOURCES})
-    set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS
-      DIMENSION=3 _exclude_gromacs=1)
-  endforeach()
-  include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
+  add_library(mscg ${MSCG_SOURCES})
+  list(APPEND LAMMPS_LINK_LIBS mscg)
+  target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
+  target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
+  target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
 endif()
 
 ########################################################################

From 98f27162ba6aea6bbb554b6a544756dac5a9cba1 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 08:58:47 -0600
Subject: [PATCH 10/27] make libmpi_stubs

---
 cmake/CMakeLists.txt | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index aec40ca852..ea06528daa 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -62,8 +62,17 @@ if(ENABLE_MPI)
   endif()
 else()
   file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
-  list(APPEND LIB_SOURCES ${MPI_SOURCES})
+  if(BUILD_SHARED_PKG_LIBS)
+    add_library(mpi_stubs SHARED ${MPI_SOURCES})
+    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+    if(INSTALL_LIB)
+      install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
+  else()
+    add_library(mpi_stubs STATIC ${MPI_SOURCES})
+  endif()
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
+  list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
 
 set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
@@ -160,7 +169,8 @@ endif()
 if(ENABLE_MISC)
   option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF)
   if(LAMMPS_XDR)
-    add_definitions(-DLAMMPS_XDR)
+    target_compile_options(pkg_MISC PRIVATE -DLAMMPS_XDR)
+    add_definitions(-DLAMMPS_XDR) # for liblammps
   endif()
 endif()
 

From e4415735f2e53a7486bf2f68fd6326789041d68c Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 12:10:46 -0600
Subject: [PATCH 11/27] check for '-fno-second-underscore'

---
 cmake/CMakeLists.txt | 21 ++++++++++++++++++++-
 1 file changed, 20 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ea06528daa..ecffc0484d 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -135,6 +135,8 @@ endif()
 ######################################################
 if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
   enable_language(Fortran)
+  include(CheckFortranCompilerFlag)
+  check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
 endif()
 
 if(ENABLE_KOKKOS OR ENABLE_MSCG)
@@ -189,7 +191,11 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
     else()
       add_library(linalg STATIC ${LAPACK_SOURCES})
     endif()
-    target_compile_options(linalg PRIVATE -fno-second-underscore)
+    include(CheckFortranCompilerFlag)
+    check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
+    if(FC_HAS_NO_SECOND_UNDERSCORE)
+      target_compile_options(linalg PRIVATE -fno-second-underscore)
+    endif()
     set(LAPACK_LIBRARIES linalg)
   endif()
 endif()
@@ -399,6 +405,19 @@ if(ENABLE_USER-H5MD)
   target_link_libraries(h5md ${HDF5_LIBRARIES})
   target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
 endif()
+    
+if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
+  foreach(FSRC ${meam_SOURCES})
+    if(FSRC MATCHES "\.F$")
+      set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
+    endif()
+  endforeach()
+endif()
+
+if(ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE)
+  target_compile_options(reax PRIVATE -fno-second-underscore)
+endif()
+
 
 ######################################################################
 # packages which selectively include variants based on enabled styles

From bc1186898697aa0bf28f79c0c4e74f26002153e5 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 12:13:35 -0600
Subject: [PATCH 12/27] cmake: fixed a typo

---
 cmake/CMakeLists.txt | 1 -
 1 file changed, 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ecffc0484d..96a4082c31 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -171,7 +171,6 @@ endif()
 if(ENABLE_MISC)
   option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF)
   if(LAMMPS_XDR)
-    target_compile_options(pkg_MISC PRIVATE -DLAMMPS_XDR)
     add_definitions(-DLAMMPS_XDR) # for liblammps
   endif()
 endif()

From c196025ea958d4809c35f6775eda32995ef88e34 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 12:23:30 -0600
Subject: [PATCH 13/27] make molfile less special

---
 cmake/CMakeLists.txt | 39 +++++++++++++++++++--------------------
 1 file changed, 19 insertions(+), 20 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 96a4082c31..503adeb3e8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -250,7 +250,10 @@ if(ENABLE_VORONOI)
 endif()
 
 if(ENABLE_USER-MOLFILE)
-  list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS})
+  add_library(molfile INTERFACE)
+  target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
+  target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
+  list(APPEND LAMMPS_LINK_LIBS molfile)
 endif()
 
 if(ENABLE_USER-NETCDF)
@@ -361,32 +364,28 @@ endforeach()
 # add lib sources of (simple) enabled packages
 ############################################
 foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
-  USER-MOLFILE USER-QMMM)
+  USER-QMMM)
   if(ENABLE_${SIMPLE_LIB})
     string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
     file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
-    if(${PKG_LIB}_SOURCES) #some libs (e.g. molfile have headers only)
-      if(BUILD_SHARED_PKG_LIBS)
-        add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
-        set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-        if(INSTALL_LIB)
-          install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-        endif()
-      else()
-        add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
-      endif()
-      list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
-      if(PKG_LIB STREQUAL awpmd)
-        target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
-      elseif(PKG_LIB STREQUAL h5md)
-        target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
-      else()
-        target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+    if(BUILD_SHARED_PKG_LIBS)
+      add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
+      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+      if(INSTALL_LIB)
+        install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
       endif()
     else()
-      include_directories(${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
+      add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
+    endif()
+    list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
+    if(PKG_LIB STREQUAL awpmd)
+      target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
+    elseif(PKG_LIB STREQUAL h5md)
+      target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
+    else()
+      target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
     endif()
   endif()
 endforeach()

From 5308ee67fa378e65fcb8f066520c19a894bc0fbe Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 13:45:48 -0600
Subject: [PATCH 14/27] fix shared build and mscg install

---
 cmake/CMakeLists.txt | 21 +++++++++++++++++++--
 1 file changed, 19 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 503adeb3e8..9fec9bc306 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -64,7 +64,7 @@ else()
   file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
   if(BUILD_SHARED_PKG_LIBS)
     add_library(mpi_stubs SHARED ${MPI_SOURCES})
-    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
+    set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
     if(INSTALL_LIB)
       install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     endif()
@@ -190,6 +190,9 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
     else()
       add_library(linalg STATIC ${LAPACK_SOURCES})
     endif()
+    if(BUILD_SHARED_LIBS)
+      set_target_properties(linalg PROPERTIES POSITION_INDEPENDENT_CODE ON)
+    endif()
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
     if(FC_HAS_NO_SECOND_UNDERSCORE)
@@ -309,7 +312,18 @@ if(ENABLE_MSCG)
       WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
   endif()
   file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
-  add_library(mscg ${MSCG_SOURCES})
+  if(BUILD_SHARED_PKG_LIBS)
+    add_library(mscg SHARED ${MSCG_SOURCES})
+    set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
+    if(INSTALL_LIB)
+      install(TARGETS mscg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
+  else()
+    add_library(mscg STATIC ${MSCG_SOURCES})
+  endif()
+  if(BUILD_SHARED_LIBS)
+    set_target_properties(mscg PROPERTIES POSITION_INDEPENDENT_CODE ON)
+  endif()
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
   target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
@@ -379,6 +393,9 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     else()
       add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
     endif()
+    if(BUILD_SHARED_LIBS)
+      set_target_properties(${PKG_LIB} PROPERTIES POSITION_INDEPENDENT_CODE ON)
+    endif()
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)

From 313b8bc2fad06dabf96469b7bb25740295eada08 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 27 Aug 2017 16:58:19 -0400
Subject: [PATCH 15/27] build lib/gpu as a library

---
 cmake/CMakeLists.txt | 58 +++++++++++++++++++++++++++++---------------
 1 file changed, 39 insertions(+), 19 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 9fec9bc306..03f9b2f7f3 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -535,36 +535,31 @@ if(ENABLE_GPU)
     if(NOT BIN2C)
       message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
     endif()
-    include_directories(${CUDA_INCLUDE_DIRS})
-    list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
     set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size")
     set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
-    add_definitions(-D_${GPU_PREC})
-    add_definitions(-DNV_KERNEL -DUCL_CUDADR)
     option(CUDPP_OPT "Enable CUDPP_OPT" ON)
-
-    set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
-    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h)
-
-    set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
-
-    # detects styles which have GPU version
-    RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES)
-
-    get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
     
     file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
     file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
     file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
     list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU})
-    include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
+    # still missing a way to limit defines to GPU build only
+    # something like cuda_compile_definitions()
+    # one way is this, the other adding it to OPTIONS
+    add_definitions(-D_${GPU_PREC})
+    add_definitions(-DNV_KERNEL -DUCL_CUDADR)
+
+    cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
     if(CUDPP_OPT)
-      include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-      add_definitions(-DCUDPP_OPT)
+      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
       file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
       file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
     endif()
+
     cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>)    
+
     file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
     foreach(CU_OBJ ${GPU_OBJS})
       get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
@@ -573,14 +568,39 @@ if(ENABLE_GPU)
         COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
         DEPENDS ${CU_OBJ} 
         COMMENT "Generating ${CU_NAME}_cubin.h")
-      list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
+      list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
       if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib
         set(CU_FORBIDDEN_OBJ "${CU_OBJ}") 
       endif()
     endforeach()
     list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}")
-    list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
     set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
+
+
+    cuda_add_library(gpu ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS} STATIC)
+    target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
+    if(CUDPP_OPT)
+      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
+      target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
+    endif()
+
+    list(APPEND LAMMPS_LINK_LIBS gpu)
+
+
+    # GPU package
+
+    set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
+    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h)
+    include_directories(${GPU_SOURCES_DIR})
+
+    set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
+
+    # detects styles which have GPU version
+    RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES)
+
+    get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
+
+    list(APPEND LIB_SOURCES ${GPU_SOURCES})
 endif()
 
 ######################################################

From 153c771a6ddc58df97b2ef860208a25a7437a4e4 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 27 Aug 2017 17:27:43 -0400
Subject: [PATCH 16/27] Use PIC in mpi_stubs when BUILD_SHARED_LIBS=on

---
 cmake/CMakeLists.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 03f9b2f7f3..877f8d3e44 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -71,6 +71,9 @@ else()
   else()
     add_library(mpi_stubs STATIC ${MPI_SOURCES})
   endif()
+  if(BUILD_SHARED_LIBS)
+    set_target_properties(mpi_stubs PROPERTIES POSITION_INDEPENDENT_CODE ON)
+  endif()
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()

From 4bff0087779d9819cd74080fbedb8568f26ff1a1 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 18:40:55 -0600
Subject: [PATCH 17/27] enable PIC globally

---
 cmake/CMakeLists.txt | 15 +++------------
 1 file changed, 3 insertions(+), 12 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 877f8d3e44..e038f4d619 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -48,6 +48,9 @@ option(INSTALL_LIB "Install lammps library and header" ON)
 if(NOT INSTALL_LIB AND ( BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS ) )
   message(FATAL_ERROR "Shared libs need to be installed, enable install with -DINSTALL_LIB=ON")
 endif()
+if(BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS)
+  set(CMAKE_POSITION_INDEPENDENT_CODE ON)
+endif()
 include(GNUInstallDirs)
 
 set(LAMMPS_LINK_LIBS)
@@ -71,9 +74,6 @@ else()
   else()
     add_library(mpi_stubs STATIC ${MPI_SOURCES})
   endif()
-  if(BUILD_SHARED_LIBS)
-    set_target_properties(mpi_stubs PROPERTIES POSITION_INDEPENDENT_CODE ON)
-  endif()
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
@@ -193,9 +193,6 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
     else()
       add_library(linalg STATIC ${LAPACK_SOURCES})
     endif()
-    if(BUILD_SHARED_LIBS)
-      set_target_properties(linalg PROPERTIES POSITION_INDEPENDENT_CODE ON)
-    endif()
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
     if(FC_HAS_NO_SECOND_UNDERSCORE)
@@ -324,9 +321,6 @@ if(ENABLE_MSCG)
   else()
     add_library(mscg STATIC ${MSCG_SOURCES})
   endif()
-  if(BUILD_SHARED_LIBS)
-    set_target_properties(mscg PROPERTIES POSITION_INDEPENDENT_CODE ON)
-  endif()
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
   target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
@@ -396,9 +390,6 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     else()
       add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
     endif()
-    if(BUILD_SHARED_LIBS)
-      set_target_properties(${PKG_LIB} PROPERTIES POSITION_INDEPENDENT_CODE ON)
-    endif()
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)

From 57872c8b60be02590788c23f32d5d4e2541e2fd6 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 18:42:32 -0600
Subject: [PATCH 18/27] drop INSTALL_LIB option

---
 cmake/CMakeLists.txt | 26 ++++++--------------------
 1 file changed, 6 insertions(+), 20 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index e038f4d619..a63a67e6cc 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -44,10 +44,6 @@ include(CheckCCompilerFlag)
 ########################################################################
 option(BUILD_SHARED_LIBS "Build shared libs" OFF)
 option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
-option(INSTALL_LIB "Install lammps library and header" ON)
-if(NOT INSTALL_LIB AND ( BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS ) )
-  message(FATAL_ERROR "Shared libs need to be installed, enable install with -DINSTALL_LIB=ON")
-endif()
 if(BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS)
   set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 endif()
@@ -68,12 +64,10 @@ else()
   if(BUILD_SHARED_PKG_LIBS)
     add_library(mpi_stubs SHARED ${MPI_SOURCES})
     set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
-    if(INSTALL_LIB)
-      install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    endif()
   else()
     add_library(mpi_stubs STATIC ${MPI_SOURCES})
   endif()
+  install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
@@ -187,12 +181,10 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
     if(BUILD_SHARED_PKG_LIBS)
       add_library(linalg SHARED ${LAPACK_SOURCES})
       set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-      if(INSTALL_LIB)
-        install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-      endif()
     else()
       add_library(linalg STATIC ${LAPACK_SOURCES})
     endif()
+    install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
     if(FC_HAS_NO_SECOND_UNDERSCORE)
@@ -315,12 +307,10 @@ if(ENABLE_MSCG)
   if(BUILD_SHARED_PKG_LIBS)
     add_library(mscg SHARED ${MSCG_SOURCES})
     set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
-    if(INSTALL_LIB)
-      install(TARGETS mscg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    endif()
   else()
     add_library(mscg STATIC ${MSCG_SOURCES})
   endif()
+  install(TARGETS mscg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
   target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
@@ -384,12 +374,10 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     if(BUILD_SHARED_PKG_LIBS)
       add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
       set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-      if(INSTALL_LIB)
-        install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-      endif()
     else()
       add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
     endif()
+    install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
@@ -614,10 +602,8 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
 add_library(lammps ${LIB_SOURCES})
 target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
 set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
-if(INSTALL_LIB)
-  install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
-endif()
+install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 
 add_executable(lmp ${LMP_SOURCES})
 target_link_libraries(lmp lammps)

From f47cc0aab5515bb0790c65a73e8982c79f81551e Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Sun, 27 Aug 2017 18:55:28 -0600
Subject: [PATCH 19/27] simpilfy pkg lib build

---
 cmake/CMakeLists.txt | 38 +++++++++++++-------------------------
 1 file changed, 13 insertions(+), 25 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index a63a67e6cc..a0fc2a9801 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -47,6 +47,11 @@ option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
 if(BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS)
   set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 endif()
+if(BUILD_SHARED_PKG_LIBS)
+  set(PKG_LIBS_BUILD_TYPE "SHARED")
+else()
+  set(PKG_LIBS_BUILD_TYPE "STATIC")
+endif()
 include(GNUInstallDirs)
 
 set(LAMMPS_LINK_LIBS)
@@ -61,12 +66,8 @@ if(ENABLE_MPI)
   endif()
 else()
   file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
-  if(BUILD_SHARED_PKG_LIBS)
-    add_library(mpi_stubs SHARED ${MPI_SOURCES})
-    set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
-  else()
-    add_library(mpi_stubs STATIC ${MPI_SOURCES})
-  endif()
+  add_library(mpi_stubs ${PKG_LIBS_BUILD_TYPE} ${MPI_SOURCES})
+  set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
   install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
@@ -177,13 +178,8 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
   if(NOT LAPACK_FOUND)
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
-
-    if(BUILD_SHARED_PKG_LIBS)
-      add_library(linalg SHARED ${LAPACK_SOURCES})
-      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-    else()
-      add_library(linalg STATIC ${LAPACK_SOURCES})
-    endif()
+    add_library(linalg ${PKG_LIBS_BUILD_TYPE} ${LAPACK_SOURCES})
+    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
     install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
@@ -304,12 +300,8 @@ if(ENABLE_MSCG)
       WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
   endif()
   file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
-  if(BUILD_SHARED_PKG_LIBS)
-    add_library(mscg SHARED ${MSCG_SOURCES})
-    set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
-  else()
-    add_library(mscg STATIC ${MSCG_SOURCES})
-  endif()
+  add_library(mscg ${PKG_LIBS_BUILD_TYPE} ${MSCG_SOURCES})
+  set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
   install(TARGETS mscg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
@@ -371,12 +363,8 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
     file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
-    if(BUILD_SHARED_PKG_LIBS)
-      add_library(${PKG_LIB} SHARED ${${PKG_LIB}_SOURCES})
-      set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-    else()
-      add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
-    endif()
+    add_library(${PKG_LIB} ${PKG_LIBS_BUILD_TYPE} ${${PKG_LIB}_SOURCES})
+    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
     install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)

From c8dfe0c3de6f70c1dc65326ca33b1c97f2168e70 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 28 Aug 2017 13:17:27 -0600
Subject: [PATCH 20/27] drop BUILD_SHARED_PKG_LIBS and make all pkglibs static

---
 cmake/CMakeLists.txt | 26 +++++++++-----------------
 1 file changed, 9 insertions(+), 17 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index a0fc2a9801..638a79e891 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -43,15 +43,9 @@ include(CheckCCompilerFlag)
 # User input options                                                   #
 ########################################################################
 option(BUILD_SHARED_LIBS "Build shared libs" OFF)
-option(BUILD_SHARED_PKG_LIBS "Build package libs shared" OFF)
-if(BUILD_SHARED_LIBS OR BUILD_SHARED_PKG_LIBS)
+if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
   set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 endif()
-if(BUILD_SHARED_PKG_LIBS)
-  set(PKG_LIBS_BUILD_TYPE "SHARED")
-else()
-  set(PKG_LIBS_BUILD_TYPE "STATIC")
-endif()
 include(GNUInstallDirs)
 
 set(LAMMPS_LINK_LIBS)
@@ -66,9 +60,8 @@ if(ENABLE_MPI)
   endif()
 else()
   file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
-  add_library(mpi_stubs ${PKG_LIBS_BUILD_TYPE} ${MPI_SOURCES})
+  add_library(mpi_stubs STATIC ${MPI_SOURCES})
   set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
-  install(TARGETS mpi_stubs LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
@@ -178,9 +171,8 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
   if(NOT LAPACK_FOUND)
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
-    add_library(linalg ${PKG_LIBS_BUILD_TYPE} ${LAPACK_SOURCES})
+    add_library(linalg STATIC ${LAPACK_SOURCES})
     set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-    install(TARGETS linalg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
     if(FC_HAS_NO_SECOND_UNDERSCORE)
@@ -300,9 +292,8 @@ if(ENABLE_MSCG)
       WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
   endif()
   file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
-  add_library(mscg ${PKG_LIBS_BUILD_TYPE} ${MSCG_SOURCES})
+  add_library(mscg STATIC ${MSCG_SOURCES})
   set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
-  install(TARGETS mscg LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
   target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
@@ -363,9 +354,8 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
     file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
-    add_library(${PKG_LIB} ${PKG_LIBS_BUILD_TYPE} ${${PKG_LIB}_SOURCES})
+    add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
     set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
-    install(TARGETS ${PKG_LIB} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
@@ -590,8 +580,10 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
 add_library(lammps ${LIB_SOURCES})
 target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
 set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
-install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+if(BUILD_SHARED_LIBS)
+  install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+  install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+endif()
 
 add_executable(lmp ${LMP_SOURCES})
 target_link_libraries(lmp lammps)

From 62928a16377bc449449f2597093af66b2da91596 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 28 Aug 2017 13:24:41 -0600
Subject: [PATCH 21/27] make GPU flags local to libgpu

---
 cmake/CMakeLists.txt | 10 +++-------
 1 file changed, 3 insertions(+), 7 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 638a79e891..4296a040c8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -504,12 +504,6 @@ if(ENABLE_GPU)
     file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
     list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU})
 
-    # still missing a way to limit defines to GPU build only
-    # something like cuda_compile_definitions()
-    # one way is this, the other adding it to OPTIONS
-    add_definitions(-D_${GPU_PREC})
-    add_definitions(-DNV_KERNEL -DUCL_CUDADR)
-
     cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
     if(CUDPP_OPT)
@@ -518,7 +512,9 @@ if(ENABLE_GPU)
       file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
     endif()
 
-    cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>)    
+    cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS
+                 $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
+                 -DNV_KERNEL -DUCL_CUDADR -D_${GPU_PREC})    
 
     file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
     foreach(CU_OBJ ${GPU_OBJS})

From 9207f6540e848212d6fe2512edc3a52880cbcbc3 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 28 Aug 2017 14:11:21 -0600
Subject: [PATCH 22/27] fix liblammps install

---
 cmake/CMakeLists.txt            |  7 ++++++-
 cmake/pkgconfig/liblammps.pc.in | 18 ++++++++++++++++++
 2 files changed, 24 insertions(+), 1 deletion(-)
 create mode 100644 cmake/pkgconfig/liblammps.pc.in

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 4296a040c8..d143f5bc2f 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -49,6 +49,7 @@ endif()
 include(GNUInstallDirs)
 
 set(LAMMPS_LINK_LIBS)
+set(LAMMPS_API_DEFINES)
 option(ENABLE_MPI "Build MPI version" OFF)
 if(ENABLE_MPI)
   find_package(MPI REQUIRED)
@@ -69,6 +70,7 @@ endif()
 set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
 set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
 add_definitions(-D${LAMMPS_SIZE_LIMIT})
+set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}")
 
 set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
 add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
@@ -76,6 +78,7 @@ add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
 option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
 if(LAMMPS_EXCEPTIONS)
   add_definitions(-DLAMMPS_EXCEPTIONS)
+  set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES -DLAMMPS_EXCEPTIONS")
 endif()
 
 option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
@@ -578,7 +581,9 @@ target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
 set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
 if(BUILD_SHARED_LIBS)
   install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+  install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
+  configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps.pc @ONLY)
+  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
 endif()
 
 add_executable(lmp ${LMP_SOURCES})
diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in
new file mode 100644
index 0000000000..643b4ba501
--- /dev/null
+++ b/cmake/pkgconfig/liblammps.pc.in
@@ -0,0 +1,18 @@
+# pkg-config file for lammps
+# https://people.freedesktop.org/~dbn/pkg-config-guide.html
+# Usage: cc `pkg-config --cflags --libs liblammps` -o myapp myapp.c
+# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH,
+# e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig
+
+prefix=@CMAKE_INSTALL_FULL_PREFIX@
+libdir=@CMAKE_INSTALL_FULL_LIBDIR@
+includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+
+Name: liblammps
+Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library
+URL: http://lammps.sandia.gov
+Version:
+Requires:
+Libs: -L${libdir} -llammps
+Libs.private: -lm
+Cflags: -I${includedir} @LAMMPS_API_DEFINES@

From 19b77857dc3efbe51a949b82d3251fa20ba3abe7 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 28 Aug 2017 14:59:01 -0600
Subject: [PATCH 23/27] fix Fortran flags for MEAM

---
 cmake/CMakeLists.txt | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d143f5bc2f..f49dfb977e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -386,8 +386,10 @@ endif()
     
 if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
   foreach(FSRC ${meam_SOURCES})
-    if(FSRC MATCHES "\.F$")
-      set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
+    string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}")
+    list(FIND CMAKE_Fortran_SOURCE_FILE_EXTENSIONS "${FEXT}" FINDEX)
+    if(FINDEX GREATER -1)
+      set_property(SOURCE ${FSRC} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
     endif()
   endforeach()
 endif()

From 098861375bf08d5a64b8353b7f69e18bca7c5922 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Mon, 28 Aug 2017 16:18:58 -0600
Subject: [PATCH 24/27] SOVERSION not needed for STATIC libs

---
 cmake/CMakeLists.txt | 6 +-----
 1 file changed, 1 insertion(+), 5 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index f49dfb977e..aee928ed9a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -62,7 +62,6 @@ if(ENABLE_MPI)
 else()
   file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
   add_library(mpi_stubs STATIC ${MPI_SOURCES})
-  set_target_properties(mpi_stubs PROPERTIES SOVERSION ${SOVERSION})
   include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
@@ -175,7 +174,6 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
     add_library(linalg STATIC ${LAPACK_SOURCES})
-    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
     include(CheckFortranCompilerFlag)
     check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
     if(FC_HAS_NO_SECOND_UNDERSCORE)
@@ -296,7 +294,6 @@ if(ENABLE_MSCG)
   endif()
   file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
   add_library(mscg STATIC ${MSCG_SOURCES})
-  set_target_properties(mscg PROPERTIES SOVERSION ${SOVERSION})
   list(APPEND LAMMPS_LINK_LIBS mscg)
   target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
   target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
@@ -358,7 +355,6 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
       ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
     add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
-    set_target_properties(${PKG_LIB} PROPERTIES SOVERSION ${SOVERSION})
     list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
@@ -580,8 +576,8 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
 ############################################
 add_library(lammps ${LIB_SOURCES})
 target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
-set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
 if(BUILD_SHARED_LIBS)
+  set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
   install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
   configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps.pc @ONLY)

From 34b3fc21572c02b0f0128dc4dfe7b902ece53bb1 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 29 Aug 2017 01:04:39 -0400
Subject: [PATCH 25/27] Fix GPU CMake compilation

---
 cmake/CMakeLists.txt | 39 +++++++++++++++++++++++++--------------
 1 file changed, 25 insertions(+), 14 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index aee928ed9a..6b29c80e61 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -499,11 +499,13 @@ if(ENABLE_GPU)
     set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size")
     set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
     option(CUDPP_OPT "Enable CUDPP_OPT" ON)
+
+    set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
+    set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)
     
     file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
     file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
-    file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
-    list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU})
+    list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
 
     cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
@@ -513,12 +515,14 @@ if(ENABLE_GPU)
       file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
     endif()
 
-    cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS
-                 $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
-                 -DNV_KERNEL -DUCL_CUDADR -D_${GPU_PREC})    
+    cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
+                 -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
+
+    cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
+                 -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
 
     file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
-    foreach(CU_OBJ ${GPU_OBJS})
+    foreach(CU_OBJ ${GPU_GEN_OBJS})
       get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
       string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
       add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
@@ -526,16 +530,13 @@ if(ENABLE_GPU)
         DEPENDS ${CU_OBJ} 
         COMMENT "Generating ${CU_NAME}_cubin.h")
       list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
-      if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib
-        set(CU_FORBIDDEN_OBJ "${CU_OBJ}") 
-      endif()
     endforeach()
-    list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}")
     set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
 
 
-    cuda_add_library(gpu ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS} STATIC)
-    target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
+    add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
+    target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
+    target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
     if(CUDPP_OPT)
       target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
       target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
@@ -543,21 +544,31 @@ if(ENABLE_GPU)
 
     list(APPEND LAMMPS_LINK_LIBS gpu)
 
+    add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
+    target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
+    target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+    target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
+
 
     # GPU package
+    list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
 
     set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
-    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h)
+    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
+                    ${GPU_SOURCES_DIR}/fix_gpu.h
+                    ${GPU_SOURCES_DIR}/fix_gpu.cpp)
+    FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
     include_directories(${GPU_SOURCES_DIR})
 
     set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
 
     # detects styles which have GPU version
-    RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES)
+    RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
 
     get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
 
     list(APPEND LIB_SOURCES ${GPU_SOURCES})
+    include_directories(${GPU_SOURCES_DIR})
 endif()
 
 ######################################################

From 27c962dc3b81a5714fd890b117f4b8c238a02483 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Wed, 30 Aug 2017 09:45:01 -0600
Subject: [PATCH 26/27] link cuda in gpu only, remove duplicated incl. dir

---
 cmake/CMakeLists.txt | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 6b29c80e61..af51708cad 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -551,14 +551,13 @@ if(ENABLE_GPU)
 
 
     # GPU package
-    list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+    target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
 
     set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
     set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
                     ${GPU_SOURCES_DIR}/fix_gpu.h
                     ${GPU_SOURCES_DIR}/fix_gpu.cpp)
     FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
-    include_directories(${GPU_SOURCES_DIR})
 
     set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
 

From 8a06a7bc6bfec056477653d9e5dc2c09668e0512 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 8 Sep 2017 22:20:47 -0400
Subject: [PATCH 27/27] Add OpenCL support to CMake build

---
 cmake/CMakeLists.txt            | 176 ++++++++++++++++++++------------
 cmake/Modules/OpenCLUtils.cmake |  18 ++++
 2 files changed, 128 insertions(+), 66 deletions(-)
 create mode 100644 cmake/Modules/OpenCLUtils.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index af51708cad..79445c4b1e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -95,7 +95,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS
    USER-ATC USER-AWPMD USER-CGDNA
   USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
   USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
-  USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD 
+  USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
   USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
 set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
 foreach(PKG ${DEFAULT_PACKAGES})
@@ -323,7 +323,7 @@ endforeach(FUNC)
 list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})
 
 ######################################
-# Generate Basic Style files 
+# Generate Basic Style files
 ######################################
 include(StyleHeaderUtils)
 RegisterStyles(${LAMMPS_SOURCE_DIR})
@@ -379,7 +379,7 @@ if(ENABLE_USER-H5MD)
   target_link_libraries(h5md ${HDF5_LIBRARIES})
   target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
 endif()
-    
+
 if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
   foreach(FSRC ${meam_SOURCES})
     string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}")
@@ -491,72 +491,116 @@ if(ENABLE_USER-INTEL)
 endif()
 
 if(ENABLE_GPU)
-    find_package(CUDA REQUIRED)
-    find_program(BIN2C bin2c)
-    if(NOT BIN2C)
-      message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
-    endif()
-    set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size")
-    set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
-    option(CUDPP_OPT "Enable CUDPP_OPT" ON)
-
-    set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
-    set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)
-    
-    file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
-    file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
-    list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
-
-    cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
-
-    if(CUDPP_OPT)
-      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-      file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
-      file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
-    endif()
-
-    cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
-                 -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
-
-    cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
-                 -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
-
-    file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
-    foreach(CU_OBJ ${GPU_GEN_OBJS})
-      get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
-      string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
-      add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
-        COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
-        DEPENDS ${CU_OBJ} 
-        COMMENT "Generating ${CU_NAME}_cubin.h")
-      list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
-    endforeach()
-    set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
-
-
-    add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
-    target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
-    target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
-    if(CUDPP_OPT)
-      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-      target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
-    endif()
-
-    list(APPEND LAMMPS_LINK_LIBS gpu)
-
-    add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
-    target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
-    target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
-    target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
-
-
-    # GPU package
-    target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
-
     set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
     set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
                     ${GPU_SOURCES_DIR}/fix_gpu.h
                     ${GPU_SOURCES_DIR}/fix_gpu.cpp)
+
+    set(GPU_API "OpenCL" CACHE STRING "API used by GPU package")
+    set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA)
+
+    set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size")
+    set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
+
+    file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
+    file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
+    if(GPU_API STREQUAL "CUDA")
+      find_package(CUDA REQUIRED)
+      find_program(BIN2C bin2c)
+      if(NOT BIN2C)
+        message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
+      endif()
+      option(CUDPP_OPT "Enable CUDPP_OPT" ON)
+
+      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
+      set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)
+
+      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
+      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
+
+      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
+      if(CUDPP_OPT)
+        cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
+        file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
+        file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
+      endif()
+
+      cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
+                   -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
+
+      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
+                   -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
+
+      foreach(CU_OBJ ${GPU_GEN_OBJS})
+        get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
+        string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
+        add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
+          COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
+          DEPENDS ${CU_OBJ}
+          COMMENT "Generating ${CU_NAME}_cubin.h")
+        list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
+      endforeach()
+      set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
+
+
+      add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
+      target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
+      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
+      if(CUDPP_OPT)
+        target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
+        target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
+      endif()
+
+      list(APPEND LAMMPS_LINK_LIBS gpu)
+
+      add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
+      target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
+      target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+      target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
+
+
+    elseif(GPU_API STREQUAL "OpenCL")
+      find_package(OpenCL REQUIRED)
+      if(OpenCL_FOUND)
+        set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning")
+        set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC)
+
+        include(OpenCLUtils)
+        set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
+
+        file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu)
+        list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
+
+        foreach(GPU_KERNEL ${GPU_LIB_CU})
+            get_filename_component(basename ${GPU_KERNEL} NAME_WE)
+            string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
+            GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
+            list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
+        endforeach()
+
+        GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
+        GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
+        list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)
+
+        add_library(gpu STATIC ${GPU_LIB_SOURCES})
+        target_link_libraries(gpu ${OpenCL_LIBRARIES})
+        target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
+        target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
+        target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
+
+        list(APPEND LAMMPS_LINK_LIBS gpu)
+
+        add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
+        target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
+        target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
+        target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
+      endif()
+    endif()
+
+    # GPU package
     FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
 
     set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
@@ -572,7 +616,7 @@ endif()
 
 ######################################################
 # Generate style headers based on global list of
-# styles registered during package selection           
+# styles registered during package selection
 ######################################################
 set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
 
diff --git a/cmake/Modules/OpenCLUtils.cmake b/cmake/Modules/OpenCLUtils.cmake
new file mode 100644
index 0000000000..5c147a685c
--- /dev/null
+++ b/cmake/Modules/OpenCLUtils.cmake
@@ -0,0 +1,18 @@
+function(GenerateOpenCLHeader varname outfile files)
+    message("Creating ${outfile}...")
+    file(WRITE ${outfile} "const char * ${varname} = \n")
+    math(EXPR ARG_END   "${ARGC}-1")
+
+    foreach(IDX RANGE 2 ${ARG_END})
+        list(GET ARGV ${IDX} filename)
+        file(READ ${filename} content)
+        string(REGEX REPLACE "\\s*//[^\n]*\n" "" content "${content}")
+        string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}")
+        string(REGEX REPLACE "\"" "\\\\\"" content "${content}")
+        string(REGEX REPLACE "([^\n]+)\n" "\"\\1\\\\n\"\n" content "${content}")
+        string(REGEX REPLACE "\n+" "\n" content "${content}")
+        file(APPEND ${outfile} "${content}")
+    endforeach()
+
+    file(APPEND ${outfile} ";\n")
+endfunction(GenerateOpenCLHeader)