From 0e706d4dcc99649a3e1f752c8d6c20f029f7345c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 10:37:31 -0400 Subject: [PATCH 01/90] add support for building the PLUMED package as plugin --- cmake/Modules/Packages/PLUMED.cmake | 10 +- .../PACKAGES/plumed/plugin/CMakeLists.txt | 59 +++++++ .../plumed/plugin/LAMMPSInterfacePlugin.cmake | 1 + examples/PACKAGES/plumed/plugin/PLUMED.cmake | 1 + examples/PACKAGES/plumed/plugin/README.txt | 2 + .../plumed/plugin/lammps-text-logo-wide.bmp | Bin 0 -> 25818 bytes examples/PACKAGES/plumed/plugin/lammps.ico | Bin 0 -> 209266 bytes .../PACKAGES/plumed/plugin/plumedplugin.cpp | 28 +++ .../PACKAGES/plumed/plugin/plumedplugin.nsis | 167 ++++++++++++++++++ 9 files changed, 267 insertions(+), 1 deletion(-) create mode 100644 examples/PACKAGES/plumed/plugin/CMakeLists.txt create mode 120000 examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake create mode 120000 examples/PACKAGES/plumed/plugin/PLUMED.cmake create mode 100644 examples/PACKAGES/plumed/plugin/README.txt create mode 100644 examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp create mode 100644 examples/PACKAGES/plumed/plugin/lammps.ico create mode 100644 examples/PACKAGES/plumed/plugin/plumedplugin.cpp create mode 100644 examples/PACKAGES/plumed/plugin/plumedplugin.nsis diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 8312589478..b411e5d269 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -81,6 +81,9 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) DEPENDS plumed_build COMMENT "Copying Plumed files" ) + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps INTERFACE LAMMPS::PLUMED) + endif() else() @@ -155,6 +158,9 @@ else() endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PRIVATE LAMMPS::PLUMED) + endif() else() find_package(PkgConfig REQUIRED) pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX}) @@ -169,7 +175,9 @@ else() endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PUBLIC LAMMPS::PLUMED) + endif() endif() endif() -target_link_libraries(lammps PRIVATE LAMMPS::PLUMED) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt new file mode 100644 index 0000000000..2a8f439c2f --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -0,0 +1,59 @@ +# -*- CMake -*- build system for plugin examples. +# The is meant to be used as a template for plugins that are +# distributed independent from the LAMMPS package. +########################################## + +cmake_minimum_required(VERSION 3.16) + +project(plumedplugin VERSION 1.0 LANGUAGES CXX) + +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) +include(CheckIncludeFileCXX) +include(LAMMPSInterfacePlugin) +include(PLUMED) + +########################## +# building the plugins + +add_library(plumedplugin MODULE plumedplugin.cpp ${LAMMPS_SOURCE_DIR}/PLUMED/fix_plumed.cpp) +target_link_libraries(plumedplugin PRIVATE LAMMPS::PLUMED) +target_link_libraries(plumedplugin PRIVATE lammps) +target_include_directories(plumedplugin PRIVATE ${LAMMPS_SOURCE_DIR}/PLUMED) +set_target_properties(plumedplugin PROPERTIES PREFIX "" SUFFIX ".so") + +# MacOS seems to need this +if(CMAKE_SYSTEM_NAME STREQUAL Darwin) + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup") +elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") +# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers + set_target_properties(plumedplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) + if(CMAKE_CROSSCOMPILING) + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") + endif() + + get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) + find_program(MAKENSIS_PATH makensis) + if(MAKENSIS_PATH) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico + ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis + ${CMAKE_SOURCE_DIR}/patches ${CMAKE_BINARY_DIR}) + if(BUILD_MPI) + if(USE_MSMPI) + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis + DEPENDS plumedplugin + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MSMPI.exe) + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI plumedplugin.nsis + DEPENDS plumedplugin + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MPI.exe) + endif() + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} plumedplugin.nsis + COMMAND ${CMAKE_COMMAND} -E echo ${PWD} + DEPENDS plumedplugin lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}.exe) + endif() + endif() +else() + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-rdynamic") +endif() diff --git a/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake b/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake new file mode 120000 index 0000000000..2ac6d20a54 --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake \ No newline at end of file diff --git a/examples/PACKAGES/plumed/plugin/PLUMED.cmake b/examples/PACKAGES/plumed/plugin/PLUMED.cmake new file mode 120000 index 0000000000..b69e8b04f5 --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/PLUMED.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/Packages/PLUMED.cmake \ No newline at end of file diff --git a/examples/PACKAGES/plumed/plugin/README.txt b/examples/PACKAGES/plumed/plugin/README.txt new file mode 100644 index 0000000000..2b1971ddbc --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/README.txt @@ -0,0 +1,2 @@ +This folder contains a loader and support files to build the PLUMED package as plugin. +For more information please see: https://docs.lammps.org/Developer_plugins.html diff --git a/examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp b/examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp new file mode 100644 index 0000000000000000000000000000000000000000..b9ec4c35f22ef07acea3256fa80f58b8e9b5f5cc GIT binary patch literal 25818 zcmeI42Y6LgzUcQpq>zx_d+*6PC%yNCklqWagc3p*DFdR?5foGuN32*t0qIqwR{`n0 z_bS+R-rRoQZ=Dq~5ohM!nLF=&Gw-=SChoQNTI;|5y{vU6yX4{k#qh-QH-!Ja&i|75 zpQ^az+IFVU=I(6z)adB~8UY-;UHt^uVgS~tA%H2+yGzml=fl?wPBaa_H&f?4+IdUZZ 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z9K6LzI=L?0jBRTg7|6A8Ju7c)r-iy1;_wb@EbE=gH{0^fnmplKzX$A}@SPo-_pLpz zuN%IxziFF3C(p{W)!IsR4sN#0c=C53t*23=*VvSSK8T%G5 z&(63u5|4w>P?|fp$WQMZCsXcXUJKmy{}cNk=dcfs$2g3(;}AAqnQdb~CdaghL&*OE z^&za)t9^I9={w4cb!XHu+h?6`;J^6THpXY2<2aM!Z^Dl;IFGp2bzN^>hy7Sz@lEhp zk9}=kvLv;VOX9amO21x7lb=|T^Vgh{-a<#!Z{K6A!eIM{b%Ew<00W7@f}vC_fwUJ+lA zC&rEM1XrK;PaExA?tZGgajYl6VHme*4u23KTX-u$0uyQif6>{q(xb^d*= z&VTV%p2S-^m@DG_ee`{X7|v|YTV0>`EG?Xq{05feaqQ-toT|55nSYdd?Rzsdp$dHe z;tgcYxPW@cwSZ9@^NzyOICqmbgAXgv?f=T|j7zd1ki0kuKY_n^Zk=#Baw-&}V;)q4K+ZJ+9a z{Es-1zsYmq>;YG8vGGWKkeA`Vd+N76^<*l!k4p@#)!JOt=za!2V-GbWtbZXco@dp! zQFe@xNki>{czb_0ZTE|W8@@;2uFPnY0&mX*j)K$qSzUR|O~`uYKRGPT*n$G}-#ugd zH8SG7DGug_{|Mgt8n(|v2lYMl;3Mc@jTUW__x)?+zkATG(H*lqQbt{)kFY1Up|?AA zuovIPHwr4$Ea|xPOX^;>G)b9A+0ZRUV8Bn9Dvy-_kn#;Gluy z(N_J83_Fk67PoI{>rdJ)JiRL0LG^zezJ|YjhVIL6{ifVTcEnqM*0%EC+4Qi3>VYx+ zI6LSw>V$Kt-~SN@b2!XNbFA{}ZsKR|AFZF=lgi|VmdW=UoYkF%$&K?oqqxgo{Rj2i zws}tSNS#t9>`U6Z?-Ds8fxCMgX>NC}CGU8Yh)Qo?iJm@F;n{qB4jDPt~@b?0;pniv(I|s_|kT+{J8Rw6^z8FKq?5ttc zSYz-$+H;{xJU0)#BVOol-t(Eb@4JmP*YBbou`HjN4NamBX7E4WZEQF4#{2(8yAGGj z|M$;01!0MCUHn~*Qy}oy$0@=u=CP}DSgs|7Ok8v2e(*l7zT_kmh^j&;Da{=R(es#SB2Rv$S6 zBlO{Zy>p}UyYO9C-A@k5_D;TUwxE_e%-_bRDY0K%UcWB2U%ZqiE`2=h!q#}!T_2*4 zK7{R`XNJtv5&l|yvJz{-5_^N4tO4C~E|F{6cICI!^U#CoK)EGVscq-FLt8FiC{-4FPxE?bH=nxFBs{p6^~bkhZdRse!-sC>mwg`n}h{XRo_NA2X|c zY50b5`Ptpju*UdaW$fll3G;gRTfu(}KHqhtkB!qNWqi#^s+QW*-uk=x64%0S$$pmj zuMvOGP5^%v>%g7lJygNXZ(+JW==|%|y0Zb_|ND&3X85DPhjyEQ-w(c?S@#|1Ft7iF zU(E2U$dEp9ra$}qy|w=IN*%uMx^K`3-}ztq2mHO2V(Nka?d0i~;o&CM680%=eYX+5 zH2ji`2SfPX6Igq;69?!;?)Cz|25!Q&5B;vdKj15W_UCthYUI&rt0zD9XpWi4 zvwhIpcl^eLSJ!Th@U7>iPMH5{e8YN|hf9Stz}OGbr}>%UxRBrFyH|57^#cQk*z27M cJb# Date: Thu, 27 Jun 2024 18:52:58 -0400 Subject: [PATCH 02/90] silence warnings --- cmake/CMakeLists.txt | 5 +++++ cmake/Modules/Packages/ML-PACE.cmake | 8 +++++++- cmake/Modules/Packages/PLUMED.cmake | 5 +++++ 3 files changed, 17 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d8b4f0a4f6..217d25e476 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -12,6 +12,11 @@ endif() if(POLICY CMP0075) cmake_policy(SET CMP0075 NEW) endif() +# set policy to silence warnings about requiring execute permission for find_program +# we use OLD because the python-config script for the Fedora MinGW cross-compiler requires it currently +if(POLICY CMP0109) + cmake_policy(SET CMP0109 OLD) +endif() # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 248b8eea76..8660898138 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,5 +1,11 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +# PACE library support for ML-PACE package +# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW +if(POLICY CMP0135) + cmake_policy(SET CMP0135 OLD) +endif() + +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index b411e5d269..595b6824c1 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,5 +1,10 @@ # Plumed2 support for PLUMED package +# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW +if(POLICY CMP0135) + cmake_policy(SET CMP0135 OLD) +endif() + # for supporting multiple concurrent plumed2 installations for debugging and testing set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") mark_as_advanced(PLUMED_SUFFIX) From 5014e408c0675a165c364c301c6ea7da0b111aff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:07:52 -0400 Subject: [PATCH 03/90] use correct path to (downloaded) plumed source tree --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index 2a8f439c2f..3db479822c 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${CMAKE_SOURCE_DIR}/patches ${CMAKE_BINARY_DIR}) + ${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/patches ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis From e75e63c218fbd15a61bcb09faf040ea6da1e5248 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:08:15 -0400 Subject: [PATCH 04/90] also package the plumed.exe executable with the plugin --- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 3fbf0a92e0..9db5a8123a 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -93,12 +93,15 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin SetOutPath "$INSTDIR" CreateDirectory "$INSTDIR\patches" + CreateDirectory "$INSTDIR\bin" File lammps.ico File plumedplugin.so SetOutPath "$INSTDIR\patches" File /r patches/* + SetOutPath "$INSTDIR\bin" + File /r *.exe # Register Application and its uninstaller WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-PLUMED" \ @@ -125,6 +128,8 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin # update path variables EnVar::SetHKCU + # add plumed executable path + EnVar::AddValue "PATH" "$INSTDIR\bin" # add to LAMMPS plugin search path EnVar::AddValue "LAMMPS_PLUGIN_PATH" "$INSTDIR" # add plumed2 patch files @@ -150,12 +155,15 @@ Section "Uninstall" # update path variables EnVar::SetHKCU + # remove plumed executable path + EnVar::DeleteValue "PATH" "$INSTDIR\bin" # remove entry from LAMMPS plugin search path EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR" # remove plumed patch environment EnVar::Delete "PLUMED_ROOT" RMDir /r /REBOOTOK "$INSTDIR\patches" + RMDir /r /REBOOTOK "$INSTDIR\bin" Delete /REBOOTOK "$INSTDIR\plumedplugin.so" Delete /REBOOTOK "$INSTDIR\Uninstall.exe" Delete /REBOOTOK "$INSTDIR\lammps.ico" From 42724fda742b1cd7828626392660c3d8c52b7609 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:56:20 -0400 Subject: [PATCH 05/90] note the ability to build ML-PACE and PLUMED as plugins --- doc/src/Build_extras.rst | 10 ++++++++++ doc/src/Developer_plugins.rst | 2 +- doc/src/Packages_details.rst | 7 +++++-- 3 files changed, 16 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index f66238c3c9..f1526d2934 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1397,6 +1397,11 @@ in lib/pace or somewhere else, which must be done before building LAMMPS with this package. The code for the library can be found at: `https://github.com/ICAMS/lammps-user-pace/ `_ +Instead of including the ML-PACE package directly into LAMMPS, it +is also possible to skip this step and build the ML-PACE package as +a plugin using the CMake script files in the ``examples/PACKAGE/pace/plugin`` +folder and then load this plugin at runtime with the :doc:`plugin command `. + .. tabs:: .. tab:: CMake build @@ -1561,6 +1566,11 @@ try a different one, switch to a different build system, consider a global PLUMED installation or consider downloading PLUMED during the LAMMPS build. +Instead of including the PLUMED package directly into LAMMPS, it +is also possible to skip this step and build the PLUMED package as +a plugin using the CMake script files in the ``examples/PACKAGE/plumed/plugin`` +folder and then load this plugin at runtime with the :doc:`plugin command `. + .. tabs:: .. tab:: CMake build diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index dd5431507e..4d822130f3 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -283,7 +283,7 @@ in the ``examples/kim/plugin`` folder. No changes to the sources of the KIM package themselves are needed; only the plugin interface and loader code needs to be added. This example only supports building with CMake, but is probably a more typical example. To compile you need to run CMake -with -DLAMMPS_SOURCE_DIR=. Other +with ``-DLAMMPS_SOURCE_DIR=``. Other configuration setting are identical to those for compiling LAMMPS. A second example for a plugin from a package is in the diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index e759e3bd18..244e104698 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1820,7 +1820,8 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1. **Install:** This package has :ref:`specific installation instructions ` on the -:doc:`Build extras ` page. +:doc:`Build extras ` page. This package may also be compiled +as a plugin to avoid licensing conflicts when distributing binaries. **Supporting info:** @@ -2341,7 +2342,9 @@ and Gareth Tribello. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. This package may also be compiled +as a plugin to avoid licensing conflicts when distributing binaries. **Supporting info:** From 1f7fb7b6f52268bbb4f81d00791a60fde7e4e4bf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:57:35 -0400 Subject: [PATCH 06/90] correct path (again) --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index 3db479822c..caadea9405 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/patches ${CMAKE_BINARY_DIR}) + ${PLUMED_LIBDIR}/patches ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis From 2ad8119282da2caf28de8f2ff066430746dc0d9d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 21:24:12 -0400 Subject: [PATCH 07/90] do not try to install plumed patches --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 3 --- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index caadea9405..b14d3e5f9b 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${PLUMED_LIBDIR}/patches ${CMAKE_BINARY_DIR}) + ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 9db5a8123a..36b820f465 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -97,9 +97,6 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin File lammps.ico File plumedplugin.so - SetOutPath "$INSTDIR\patches" - File /r patches/* - SetOutPath "$INSTDIR\bin" File /r *.exe From 185141bd7d8cc5af2c52e23ee52277cefb0d19ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 23:24:20 -0400 Subject: [PATCH 08/90] use faster compression --- examples/PACKAGES/pace/plugin/paceplugin.nsis | 2 +- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/pace/plugin/paceplugin.nsis b/examples/PACKAGES/pace/plugin/paceplugin.nsis index de8d1d8478..0ca96b95a6 100644 --- a/examples/PACKAGES/pace/plugin/paceplugin.nsis +++ b/examples/PACKAGES/pace/plugin/paceplugin.nsis @@ -39,7 +39,7 @@ InstallDir "$LOCALAPPDATA\${PACEPLUGIN}" ShowInstDetails show ShowUninstDetails show -SetCompressor lzma +SetCompressor zlib !define MUI_ABORTWARNING diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 36b820f465..229473ddeb 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -39,7 +39,7 @@ InstallDir "$LOCALAPPDATA\${PLUMEDPLUGIN}" ShowInstDetails show ShowUninstDetails show -SetCompressor lzma +SetCompressor zlib !define MUI_ABORTWARNING From 27bf4d797466a0c664b593ee6e2a76ac6b30f31e Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 18:15:30 -0400 Subject: [PATCH 09/90] bond/react: change where to reset mol IDs needs to happen after topology changes communicated --- src/REACTION/fix_bond_react.cpp | 14 ++++++++++---- src/REACTION/fix_bond_react.h | 1 + 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 8c241355fd..f2968a2001 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -716,6 +716,7 @@ int FixBondReact::setmask() int mask = 0; mask |= POST_INTEGRATE; mask |= POST_INTEGRATE_RESPA; + mask |= POST_FORCE; return mask; } @@ -3620,10 +3621,6 @@ void FixBondReact::update_everything() atom->natoms -= ndel; // done deleting atoms - - // reset mol ids - if (reset_mol_ids_flag) reset_mol_ids->reset(); - // something to think about: this could done much more concisely if // all atom-level info (bond,angles, etc...) were kinda inherited from a common data struct --JG @@ -4071,6 +4068,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn) readline(line); rv = sscanf(line,"%d",&tmp); if (rv != 1) error->one(FLERR, "CreateIDs section is incorrectly formatted"); + if (tmp > twomol->natoms) + error->one(FLERR,"Fix bond/react: Invalid atom ID in CreateIDs section of map file"); create_atoms[tmp-1][myrxn] = 1; } if (twomol->xflag == 0) @@ -4331,6 +4330,13 @@ void FixBondReact::post_integrate_respa(int ilevel, int /*iloop*/) /* ---------------------------------------------------------------------- */ +void FixBondReact::post_force(int /*vflag*/) +{ + if (reset_mol_ids_flag) reset_mol_ids->reset(); +} + +/* ---------------------------------------------------------------------- */ + int FixBondReact::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index 8c9fc9dce4..d79588c6dd 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -46,6 +46,7 @@ class FixBondReact : public Fix { void init_list(int, class NeighList *) override; void post_integrate() override; void post_integrate_respa(int, int) override; + void post_force(int) override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; From c68ea4fe1e8c409daf26d8b99c2359cea0e8dbfa Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 19:09:16 -0400 Subject: [PATCH 10/90] better place for error check --- src/REACTION/fix_bond_react.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index f2968a2001..ab9f734a8d 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -486,10 +486,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : get_molxspecials(); read_map_file(i); fclose(fp); - if (ncreate == 0 && onemol->natoms != twomol->natoms) - error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms"); - else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms) - error->all(FLERR,"Fix bond/react: Incorrect number of created atoms"); iatomtype[i] = onemol->type[ibonding[i]-1]; jatomtype[i] = onemol->type[jbonding[i]-1]; find_landlocked_atoms(i); @@ -3967,6 +3963,11 @@ void FixBondReact::read_map_file(int myrxn) } else break; } + if (ncreate == 0 && onemol->natoms != twomol->natoms) + error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms"); + else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms) + error->all(FLERR,"Fix bond/react: Incorrect number of created atoms"); + // grab keyword and skip next line parse_keyword(0,line,keyword); From 732be489a330d5872bde1c0f08edac09b17bdd7e Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 19:48:17 -0400 Subject: [PATCH 11/90] another error check --- src/REACTION/fix_bond_react.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index ab9f734a8d..bd8b3459e2 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -4010,6 +4010,13 @@ void FixBondReact::read_map_file(int myrxn) } + // error check + for (int i = 0; i < onemol->natoms; i++) { + int my_equiv = reverse_equiv[i][1][myrxn]; + if (create_atoms[my_equiv-1][myrxn] == 1) + error->all(FLERR,"Fix bond/react: Created atoms cannot also be listed in Equivalences section\n"); + } + // error check if (bondflag == 0 || equivflag == 0) error->all(FLERR,"Fix bond/react: Map file missing InitiatorIDs or Equivalences section\n"); From 26a0501e6772aeae0d12384ec095fc18eaac981b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 12:07:37 -0400 Subject: [PATCH 12/90] use large logo version with rounded corners and drop shadow --- .../_static/lammps-logo-large.png | Bin 0 -> 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ze7PQxxWy;(*|iqXDD#|0!d-VgzLOZh61nH-b1fObp}~rc5*?kKqyu&e+kN87Fdo1< zekYD5(OXCSU=AD5YXz~VH-!b^WgwIR@F7f5=3gc1ZE+Z>e#TcFQ zh5hTP%w+>$!d{8GkFfjxzRp4w8~Qu>rE;RLX`Hz8Aa3K2VY#8n0l(}E_KPj1n2 zhD_4zOoFeiTJ}=$;o)3;)EI*h`B;ZAKyp#hbnvR-ga&%^TAK$363o>TkRj_n_t<$T z2oX|k1uZ4uh2Z>xuv9ltNdsPH>|V;c02-70+$=DnFZDqHLtU(@VaG)(!B(j`x{hS=y8yXc` zt4ZW{gc_v-z=Ye6ky=V{>oN$)Y5DWmn}Hu4?CM7V9>PCVvI+JAfQ#>5I)I4v2*TYd z3nT>163L$%FHuWNvab$)j>0&?D#9#p zh`orTNYk&#hCS4wrII6|Rk`nKuWRq}*+x;NL-utto*rI3Chem}=F0FDomd!YKFsxz zuyT~B=b4P3&Ym31d!%LiOYlg=PW~=^f|B_`OENq~sh9y-kpo%>)39>EM5;ygrhmMH z=TS$gdZcK5QdwCJBf6lWB7eiXH(!%$KdZnb-%0lqx0>OF&o6}Qc$AmCjMKy-VzUG0 z-+Yu#De}~9Z=NG96NtHMQ439#TXC5SD@R-%0|oeZUo~o0?qE0<{pqrzE!ofX zWO18s#*bKG*Nc!8)A=lZaUQ#-RuKi!7_~y5cmLk@0+`+OGX|lxta?|kHF5mq!qvs( zODJ)h)xsUe_iEzyZ(jjJtoCCMKEmdZ5VIeow6N`8Bd65{$C!q>v~Xm|9+K)qjo6?; z+V-tOY6yHN6=A;8gop-<>K8&ZsFEjtYC8^2)Bkdh{3{UuA3V@+(}GZ&<^vi=7n6!M z7a(?sgQ0K5u}+icK3?q(!jDbkPEOCxbdvW;+efYGp!nFqR2jFgp;CE)n~bHztaqf` zp9y)bx{?6K<-r_2)KK@JGO=(XW+v2Y^%IBG@(hmUCXoFjIt%TD)H5qB2ls`)8({p@fDxP$+9|DMW+OG04W|%T%n9pq IE1$T(0auYQF#rGn From 5c48a120dd7256cb0c00cd7aaa23d679f7237d65 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:54:05 -0400 Subject: [PATCH 25/90] add versionadded entry for smooth plots --- doc/src/Howto_lammps_gui.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 09ec0470a0..4d283cbcc8 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -289,6 +289,10 @@ text area. Charts Window ------------- +.. versionadded:: 1.6 + + Plot smoothing support + By default, when starting a run, a *Charts* window opens that displays a plot of thermodynamic output of the LAMMPS calculation as shown below. From 1494d12b886a27908cfafc265848c53c0eb0a8fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 02:27:29 -0400 Subject: [PATCH 26/90] step LAMMPS-GUI version number. update TODO list --- tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/TODO.md | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 5 +++++ 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 3fd2e1e7d8..73e945820b 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.8 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.9 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 9485368374..e3782e6446 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -4,7 +4,6 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible -- figure out how to avoid corrupted cached thermo data while reading it. - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences). Support color by @@ -28,6 +27,7 @@ LAMMPS-GUI TODO list: - call to LAMMPS to create geometries from lattices (with/without molecule files) and STL files - call to LAMMPS to generate visualizations of geometries - edit force field parameters, e.g. apply charmm + - edit / manage labelmap # Long term ideas (v2.x) - rewrite entire application to build the App and its layout manually diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 32028f9ee1..95652129a1 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,8 +54,13 @@ + + + + + Support plotting raw and smoothed data From 01bbd60568d55abab0b34bb0d775a853dbb33e3a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 17:41:47 -0400 Subject: [PATCH 27/90] avoid INTEL package compilation failure with upcoming Intel compiler releases --- src/INTEL/intel_intrinsics.h | 4 ++++ src/INTEL/intel_intrinsics_airebo.h | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h index c106dfd411..a2b5a25a6a 100644 --- a/src/INTEL/intel_intrinsics.h +++ b/src/INTEL/intel_intrinsics.h @@ -123,7 +123,9 @@ struct vector_ops { static fvec recip(const fvec &a) { return _mm512_recip_pd(a); } template static void gather_prefetch_t0(const ivec &idx, bvec mask, const void *base) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(idx, mask, base, scale, _MM_HINT_T0); +#endif } template static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) { @@ -262,7 +264,9 @@ struct vector_ops { static fvec recip(const fvec &a) { return _mm512_recip_ps(a); } template static void gather_prefetch_t0(const ivec &idx, bvec mask, const void *base) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(idx, mask, base, scale, _MM_HINT_T0); +#endif } template static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) { diff --git a/src/INTEL/intel_intrinsics_airebo.h b/src/INTEL/intel_intrinsics_airebo.h index 04cc78f3d2..41b147ae3c 100644 --- a/src/INTEL/intel_intrinsics_airebo.h +++ b/src/INTEL/intel_intrinsics_airebo.h @@ -639,8 +639,10 @@ public: AVEC_BINOP(-, sub) VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, sizeof(FVEC_SCAL_T), _MM_HINT_T0); +#endif } }; @@ -697,8 +699,10 @@ public: AVEC2_BINOP(-, sub) VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, sizeof(double), _MM_HINT_T0); +#endif } }; #endif From 42dec6fe6e0b7785a4fd41063c1a15eadfbffbc8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 21:03:29 -0400 Subject: [PATCH 28/90] modernize and remove dead code --- unittest/force-styles/test_angle_style.cpp | 200 +++++++++--------- unittest/force-styles/test_bond_style.cpp | 30 +-- unittest/force-styles/test_dihedral_style.cpp | 26 +-- unittest/force-styles/test_improper_style.cpp | 35 +-- 4 files changed, 150 insertions(+), 141 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index e706cc11ac..e07ec3b689 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -362,8 +362,9 @@ TEST(AngleStyle, plain) EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -393,8 +394,8 @@ TEST(AngleStyle, plain) EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -480,8 +481,9 @@ TEST(AngleStyle, omp) EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -515,8 +517,8 @@ TEST(AngleStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -532,124 +534,124 @@ TEST(AngleStyle, omp) TEST(AngleStyle, kokkos_omp) { - if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); - if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); - LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", - "-k", "on", "t", "4", "-sf", "kk"}; + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; - ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); - std::string output = ::testing::internal::GetCapturedStdout(); - if (verbose) std::cout << output; + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; - if (!lmp) { - std::cerr << "One or more prerequisite styles with /kk suffix\n" - "are not available in this LAMMPS configuration:\n"; - for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); } - GTEST_SKIP(); - } - EXPECT_THAT(output, StartsWith("LAMMPS (")); - EXPECT_THAT(output, HasSubstr("Loop time")); + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); - // abort if running in parallel and not all atoms are local - const int nlocal = lmp->atom->nlocal; - ASSERT_EQ(lmp->atom->natoms, nlocal); + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for KOKKOS package - double epsilon = 5.0 * test_config.epsilon; + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; - ErrorStats stats; - auto angle = lmp->force->angle; + ErrorStats stats; + auto angle = lmp->force->angle; - EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - run_lammps(lmp); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); - - stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - // skip over these tests if newton bond is forced to be on - if (lmp->force->newton_bond == 0) { - angle = lmp->force->angle; - - EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, - 2 * epsilon); + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; if (!verbose) ::testing::internal::CaptureStdout(); run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; - } + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - if (!verbose) ::testing::internal::CaptureStdout(); - restart_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); - angle = lmp->force->angle; - EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + angle = lmp->force->angle; - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 2 * epsilon); - if (!verbose) ::testing::internal::CaptureStdout(); - data_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; - angle = lmp->force->angle; - EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + stats.reset(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + data_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); }; - TEST(AngleStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); @@ -766,11 +768,11 @@ TEST(AngleStyle, single) nangletypes)); if (utils::strmatch(test_config.angle_style, "^spica")) { - command("pair_style lj/spica 8.0"); - command("pair_coeff * * lj9_6 0.02 2.5"); + command("pair_style lj/spica 8.0"); + command("pair_coeff * * lj9_6 0.02 2.5"); } else { - command("pair_style zero 8.0"); - command("pair_coeff * *"); + command("pair_style zero 8.0"); + command("pair_coeff * *"); } command("angle_style " + test_config.angle_style); diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 81b105259d..39316ec035 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -362,8 +362,9 @@ TEST(BondStyle, plain) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -393,8 +394,8 @@ TEST(BondStyle, plain) EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -482,8 +483,9 @@ TEST(BondStyle, omp) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -517,8 +519,8 @@ TEST(BondStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -584,13 +586,13 @@ TEST(BondStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.bond_style.substr(0, 6) != "hybrid") + // if (test_config.bond_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -621,13 +623,13 @@ TEST(BondStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.bond_style.substr(0, 6) != "hybrid") + // if (test_config.bond_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 324745cc41..656a45861e 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -363,8 +363,9 @@ TEST(DihedralStyle, plain) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -394,8 +395,8 @@ TEST(DihedralStyle, plain) EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -484,8 +485,9 @@ TEST(DihedralStyle, omp) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -519,8 +521,8 @@ TEST(DihedralStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -587,8 +589,8 @@ TEST(DihedralStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid @@ -623,8 +625,8 @@ TEST(DihedralStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index a65bf438df..bddb986d9c 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -356,8 +356,9 @@ TEST(ImproperStyle, plain) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -387,8 +388,8 @@ TEST(ImproperStyle, plain) EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -477,8 +478,9 @@ TEST(ImproperStyle, omp) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -512,8 +514,8 @@ TEST(ImproperStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -532,8 +534,9 @@ TEST(ImproperStyle, kokkos_omp) if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", - "-k", "on", "t", "4", "-sf", "kk"}; + LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", + "-nocite", "-k", "on", "t", "4", + "-sf", "kk"}; ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config, true); @@ -579,12 +582,12 @@ TEST(ImproperStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.improper_style.substr(0, 6) != "hybrid") + // if (test_config.improper_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -614,12 +617,12 @@ TEST(ImproperStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.improper_style.substr(0, 6) != "hybrid") + // if (test_config.improper_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } From b300ef29ee3a3d222bd5cc28566d5c9ce29f168e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:39:29 -0400 Subject: [PATCH 29/90] simplify; make certain nmax is always initialized --- src/utils.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index dc6ee459a7..59984c8443 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1005,8 +1005,6 @@ int utils::expand_type_int(const char *file, int line, const std::string &str, i char *typestr = expand_type(file, line, str, mode, lmp); int type = inumeric(file, line, typestr ? typestr : str, false, lmp); if (verify) { - int errorflag = 0; - if (type <= 0) errorflag = 1; int nmax; switch (mode) { case Atom::ATOM: @@ -1024,10 +1022,12 @@ int utils::expand_type_int(const char *file, int line, const std::string &str, i case Atom::IMPROPER: nmax = lmp->atom->nimpropertypes; break; + default: + nmax = 0; } - if (type > nmax) errorflag = 1; - if (errorflag) lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})", - labeltypes[mode], type, 1, nmax); + if ((type <= 0) || (type > nmax)) + lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})", labeltypes[mode], type, 1, + nmax); } delete[] typestr; return type; From 51a78a8a7fe1b2a6b010deb38bd6615ec0c80fb4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:55:42 -0400 Subject: [PATCH 30/90] make else branches only for fixes --- src/fix_ave_grid.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 53092900b3..ca89c918ba 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -463,7 +463,7 @@ void FixAveGrid::init() if (which[m] == ArgInfo::COMPUTE) { compute = modify->get_compute_by_index(value2index[m]); grid2d = (Grid2d *) compute->get_grid_by_index(value2grid[m]); - } else { + } else if (which[m] == ArgInfo::FIX) { fix = modify->get_fix_by_index(value2index[m]); grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]); } @@ -475,7 +475,7 @@ void FixAveGrid::init() if (which[m] == ArgInfo::COMPUTE) { compute = modify->get_compute_by_index(value2index[m]); grid3d = (Grid3d *) compute->get_grid_by_index(value2grid[m]); - } else { + } else if (which[m] == ArgInfo::FIX) { fix = modify->get_fix_by_index(value2index[m]); grid3d = (Grid3d *) fix->get_grid_by_index(value2grid[m]); } @@ -1127,7 +1127,7 @@ void FixAveGrid::grid2grid() ovec2d = (double **) compute->get_griddata_by_index(idata); else oarray2d = (double ***) compute->get_griddata_by_index(idata); - } else { + } else if (which[m] == ArgInfo::FIX) { if (j == 0) ovec2d = (double **) fix->get_griddata_by_index(idata); else @@ -1165,7 +1165,7 @@ void FixAveGrid::grid2grid() ovec3d = (double ***) compute->get_griddata_by_index(idata); else oarray3d = (double ****) compute->get_griddata_by_index(idata); - } else { + } else if (which[m] == ArgInfo::FIX) { if (j == 0) { ovec3d = (double ***) fix->get_griddata_by_index(idata); } else From b28f18106c6c48a0fb3840364ac9d0e9f7da715e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:55:59 -0400 Subject: [PATCH 31/90] try to make coverity happy --- src/reader_native.cpp | 4 ++-- src/reader_xyz.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/reader_native.cpp b/src/reader_native.cpp index f0a4976038..9c3a74f36c 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -139,10 +139,10 @@ void ReaderNative::skip() // invoke read_lines() in chunks no larger than MAXSMALLINT - int nchunk; + bigint nchunk; while (nremain) { nchunk = MIN(nremain,MAXSMALLINT); - read_lines(nchunk); + read_lines((int)nchunk); nremain -= nchunk; } } diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 385682533c..216651455b 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -90,11 +90,11 @@ void ReaderXYZ::skip() { // invoke read_lines() in chunks no larger than MAXSMALLINT - int nchunk; + bigint nchunk; bigint nremain = natoms; while (nremain) { nchunk = MIN(nremain,MAXSMALLINT); - read_lines(nchunk); + read_lines((int)nchunk); nremain -= nchunk; } } From f6d0d91e2b0a0356261927d85f66e64829b31b94 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:02:59 -0400 Subject: [PATCH 32/90] make certain local virial storage is initialized --- src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp | 2 +- src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp | 2 +- src/OPENMP/pair_lj_long_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_tip4p_cut_omp.cpp | 2 +- src/OPENMP/pair_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_tip4p_long_soft_omp.cpp | 2 +- src/OPT/pair_lj_cut_tip4p_long_opt.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp index c54e681686..36033dcaf4 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -120,7 +120,7 @@ void PairLJCutTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul; double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp index 8f824ca272..20d4b9481d 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp @@ -139,7 +139,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp index a646a2dec1..66a1559448 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -127,7 +127,7 @@ void PairLJCutTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr) double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; double denc, denlj, r4sig6; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp index b8206bd21f..f93c7f480d 100644 --- a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp @@ -1614,7 +1614,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th double qtmp,xtmp,ytmp,ztmp,delx,dely,delz; double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; dbl3_t x1,x2,xH1,xH2; const auto * _noalias const x = (dbl3_t *) atom->x[0]; diff --git a/src/OPENMP/pair_tip4p_cut_omp.cpp b/src/OPENMP/pair_tip4p_cut_omp.cpp index d43559fc81..a93a10f192 100644 --- a/src/OPENMP/pair_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_tip4p_cut_omp.cpp @@ -120,7 +120,7 @@ void PairTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul; double r,rsq,r2inv,forcecoul,cforce; double factor_coul; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp index 186549a999..3d96c6ac2e 100644 --- a/src/OPENMP/pair_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_omp.cpp @@ -139,7 +139,7 @@ void PairTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,r2inv,forcecoul,cforce; double factor_coul; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_tip4p_long_soft_omp.cpp index d2fa95a10c..8799e05b21 100644 --- a/src/OPENMP/pair_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_soft_omp.cpp @@ -124,7 +124,7 @@ void PairTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,forcecoul,cforce; double factor_coul,denc; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 9a9e536bfe..e719efe138 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -107,7 +107,7 @@ void PairLJCutTIP4PLongOpt::eval() double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; const double *x1,*x2,*xH1,*xH2; From d8329b30e1560a195a51ff9963a9c9d2008c37da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:09:41 -0400 Subject: [PATCH 33/90] force initialization --- src/region_cylinder.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 601f70e66b..11783dc125 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -33,6 +33,7 @@ enum { CONSTANT, VARIABLE }; RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), c1str(nullptr), c2str(nullptr), rstr(nullptr) { + c1style = c2style = CONSTANT; options(narg - 8, &arg[8]); // check open face settings From 4f3004fc408e8931d54875d339ae8883b9421a10 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:22:14 -0400 Subject: [PATCH 34/90] we use PNG version of logo --- .../_static/lammps-logo-large.jpg | Bin 175008 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 doc/utils/sphinx-config/_static/lammps-logo-large.jpg diff --git a/doc/utils/sphinx-config/_static/lammps-logo-large.jpg b/doc/utils/sphinx-config/_static/lammps-logo-large.jpg deleted file mode 100644 index 8cb15e77b20354c6c8a7dfd138ac3702066433a7..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 175008 zcmeFYcQjmI`2RbiC3=b8lBiLm1&IFYc&7?0RTXN 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z|5Ddx3gITHxToEwD~){fyV#1Ytk%3m;ljW+$C~}M5`UaC5bVKCw^t2OS>TNrMa>FR zIWMsoyS}g14@9>fcUgr}-t+= znw3|b!qkL?rpj6aRme(EU~dHq(~u|PQ$e<-)_oDof!~KJd>Y8IF@N%UYuw`S9NT=MEcuJ)#a1IeTK>Mq+{vV8CNsvI zbg?2<`TN6dAW8?p0G>)YVt%>4<_+4+|dw_(8FE*H)!xb znp+;VTzbV2S*Jfi4X;%SnO)n4 znTlwle}s^-61$e13ECUZlxViH0xVp?v=sX~d9|arS#kB`oS<;$e3L?-ouNJn_=39{ z8JKe*#(%8SUbUIIfrt%D;wFh0OvixW-sumhheXuew~6hub3s)G8#1`^TBz(Wpk715 zhz81fJep(ojP__dIZS3G1oPKROheqr7oML52rB4-7mw;lHDR79>{-lyC zbxk&BFSxg9P_3dnYeYnanXSOMU9627vnny(Wh=#CvcrG4R2D%8oaEz-5s#Sy-97+GqxpuC7`q6WZb!jLWLeeKQssAov51KmtIO!P$SvhM+6Mr}0w^ L{>Ntk_Hpblb!+SL From 1b339b84e1c9d2ffa853bd8ef4d40b7dd0408080 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 02:24:18 -0400 Subject: [PATCH 35/90] forgot to store chart update preference --- tools/lammps-gui/preferences.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 2955d37eb1..ab6397f7bd 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -171,6 +171,8 @@ void Preferences::accept() auto *spin = tabWidget->findChild("updfreq"); if (spin) settings->setValue("updfreq", spin->value()); + spin = tabWidget->findChild("updchart"); + if (spin) settings->setValue("updchart", spin->value()); if (need_relaunch) { QMessageBox msg(QMessageBox::Information, QString("Relaunching LAMMPS-GUI"), From a20997b7cdb16dae39acb8accd8a55f0f519279d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:16:48 -0400 Subject: [PATCH 36/90] regularize application startup. use Qt's command line parser support --- tools/lammps-gui/lammpsgui.cpp | 12 ----------- tools/lammps-gui/main.cpp | 38 +++++++++++++++++++++++----------- 2 files changed, 26 insertions(+), 24 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 32b23c9d12..533d13965d 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -40,7 +40,6 @@ #include #include #include -#include #include #include #include @@ -76,9 +75,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), wizard(nullptr), runner(nullptr), is_running(false), run_counter(0) { - // enforce using the plain ASCII C locale within the GUI. - QLocale::setDefault(QLocale("C")); - #if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) // register QList only needed for Qt5 qRegisterMetaTypeStreamOperators>("QList"); @@ -95,14 +91,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : if (current_dir == "/") current_dir = QDir::homePath(); inspectList.clear(); -#define stringify(x) myxstr(x) -#define myxstr(x) #x - QCoreApplication::setOrganizationName("The LAMMPS Developers"); - QCoreApplication::setOrganizationDomain("lammps.org"); - QCoreApplication::setApplicationName("LAMMPS-GUI - QT" stringify(QT_VERSION_MAJOR)); -#undef stringify -#undef myxstr - // restore and initialize settings QSettings settings; diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 4820d48ebb..736a37d58b 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -14,28 +14,42 @@ #include "lammpsgui.h" #include +#include +#include +#include #include #include +#define stringify(x) myxstr(x) +#define myxstr(x) #x + int main(int argc, char *argv[]) { - QApplication a(argc, argv); + Q_INIT_RESOURCE(lammpsgui); + QApplication app(argc, argv); + // enforce using the plain ASCII C locale within the GUI. + QLocale::setDefault(QLocale::c()); + QCoreApplication::setOrganizationName("The LAMMPS Developers"); + QCoreApplication::setOrganizationDomain("lammps.org"); + QCoreApplication::setApplicationName("LAMMPS-GUI - QT" stringify(QT_VERSION_MAJOR)); + QCoreApplication::setApplicationVersion(LAMMPS_GUI_VERSION); + QCommandLineParser parser; + parser.setApplicationDescription( + "\nThis is LAMMPS-GUI v" LAMMPS_GUI_VERSION "\n" + "\nA graphical editor for LAMMPS input files with syntax highlighting and\n" + "auto-completion that can run LAMMPS directly. It has built-in capabilities\n" + "for monitoring, visualization, plotting, and capturing console output."); + parser.addHelpOption(); + parser.addVersionOption(); + parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); + parser.process(app); // this removes known arguments const char *infile = nullptr; - if (argc > 1) { - infile = argv[1]; - if ((strcmp(infile, "-help") == 0) || (strcmp(infile, "-h") == 0)) { - printf("This is LAMMPS-GUI version " LAMMPS_GUI_VERSION - " using Qt version " QT_VERSION_STR "\n"); - printf("Usage: %s [-h|-help|]\n", argv[0]); - return 1; - } - } - + if (argc > 1) infile = argv[1]; LammpsGui w(nullptr, infile); w.show(); - return QApplication::exec(); + return app.exec(); } // Local Variables: From 2beda14b238d82478c3ada9b720b4b199b8c95ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:26:46 -0400 Subject: [PATCH 37/90] clear clipboard before exiting --- tools/lammps-gui/imageviewer.cpp | 2 ++ tools/lammps-gui/lammpsgui.cpp | 5 +++++ 2 files changed, 7 insertions(+) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index ff96967498..725d557606 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -498,7 +498,9 @@ void ImageViewer::cmd_to_clipboard() for (int i = modidx + 1; i < maxidx; ++i) dumpcmd += blank + words[i]; dumpcmd += '\n'; +#if QT_CONFIG(clipboard) QGuiApplication::clipboard()->setText(dumpcmd); +#endif } void ImageViewer::change_group(int) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 533d13965d..fe94df387a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -904,6 +904,9 @@ void LammpsGui::quit() settings.setValue("mainy", height()); } settings.sync(); +#if QT_CONFIG(clipboard) + QGuiApplication::clipboard()->setText(""); +#endif QCoreApplication::quit(); } @@ -1457,8 +1460,10 @@ void LammpsGui::about() } to_clipboard += info.c_str(); +#if QT_CONFIG(clipboard) QGuiApplication::clipboard()->setText(to_clipboard); info += "(Note: this text has been copied to the clipboard)\n"; +#endif QMessageBox msg; msg.setWindowTitle("About LAMMPS-GUI"); From bc701c20f715d42acd7c3a74927afa4aff5d5e47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:30:56 -0400 Subject: [PATCH 38/90] cleaning clipboard has no effect --- tools/lammps-gui/lammpsgui.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index fe94df387a..8162507d02 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -904,9 +904,6 @@ void LammpsGui::quit() settings.setValue("mainy", height()); } settings.sync(); -#if QT_CONFIG(clipboard) - QGuiApplication::clipboard()->setText(""); -#endif QCoreApplication::quit(); } From ec0cdb8bdcf90a6e5a94aced5c30872177aaf3ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 02:11:18 -0400 Subject: [PATCH 39/90] tweak background color settings --- tools/lammps-gui/codeeditor.cpp | 3 +++ tools/lammps-gui/lammpsgui.cpp | 1 + 2 files changed, 4 insertions(+) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index fd86b5199e..f5ecdd0b0f 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -218,7 +218,10 @@ CodeEditor::CodeEditor(QWidget *parent) : help_index.close(); } + setBackgroundRole(QPalette::Light); lineNumberArea = new LineNumberArea(this); + lineNumberArea->setBackgroundRole(QPalette::Dark); + lineNumberArea->setAutoFillBackground(true); connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth); connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea); updateLineNumberAreaWidth(0); diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 8162507d02..d4705645d2 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -90,6 +90,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : // use $HOME if we get dropped to "/" like on macOS if (current_dir == "/") current_dir = QDir::homePath(); inspectList.clear(); + setAutoFillBackground(true); // restore and initialize settings QSettings settings; From 72873b0dca14430af1e7fd1f561c41b4c895558e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 02:56:47 -0400 Subject: [PATCH 40/90] line number area attempts to be dark mode compatible --- tools/lammps-gui/codeeditor.cpp | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index f5ecdd0b0f..8083f1e2c5 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -672,7 +672,7 @@ void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event) if (block.isVisible() && bottom >= event->rect().top()) { QString number = QString::number(blockNumber + 1) + " "; if ((highlight == NO_HIGHLIGHT) || (blockNumber != std::abs(highlight))) { - painter.setPen(Qt::black); + painter.setPen(palette().color(QPalette::WindowText)); } else { number = QString(">") + QString::number(blockNumber + 1) + "<"; if (highlight < 0) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 95652129a1..46fcc86125 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,6 +56,9 @@ + Added search and replace functionality. + Converged command line argument parsing using Qt facilities + Dark mode compatible From 1b3652583b7e2cb6edb38132f1f32a4101b54289 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 11:39:54 -0400 Subject: [PATCH 41/90] implement text search and replace functionality --- tools/lammps-gui/CMakeLists.txt | 2 + tools/lammps-gui/findandreplace.cpp | 148 ++++++++++++++++++++++++ tools/lammps-gui/findandreplace.h | 46 ++++++++ tools/lammps-gui/icons/search.png | Bin 0 -> 4821 bytes tools/lammps-gui/imageviewer.h | 3 +- tools/lammps-gui/lammps-gui.appdata.xml | 2 +- tools/lammps-gui/lammpsgui.cpp | 10 ++ tools/lammps-gui/lammpsgui.h | 1 + tools/lammps-gui/lammpsgui.qrc | 1 + tools/lammps-gui/lammpsgui.ui | 15 ++- 10 files changed, 225 insertions(+), 3 deletions(-) create mode 100644 tools/lammps-gui/findandreplace.cpp create mode 100644 tools/lammps-gui/findandreplace.h create mode 100644 tools/lammps-gui/icons/search.png diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 73e945820b..1732169bba 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -130,6 +130,8 @@ set(PROJECT_SOURCES chartviewer.h codeeditor.cpp codeeditor.h + findandreplace.cpp + findandreplace.h helpers.cpp highlighter.cpp highlighter.h diff --git a/tools/lammps-gui/findandreplace.cpp b/tools/lammps-gui/findandreplace.cpp new file mode 100644 index 0000000000..d3ef6409b5 --- /dev/null +++ b/tools/lammps-gui/findandreplace.cpp @@ -0,0 +1,148 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "findandreplace.h" + +#include "codeeditor.h" +#include "lammpsgui.h" + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +/* ---------------------------------------------------------------------- */ + +FindAndReplace::FindAndReplace(CodeEditor *_editor, QWidget *parent) : + QDialog(parent), editor(_editor), search(nullptr), replace(nullptr), withcase(nullptr), + wrap(nullptr), whole(nullptr) +{ + auto *layout = new QGridLayout; + search = new QLineEdit; + replace = new QLineEdit; + withcase = new QCheckBox("Match case"); + wrap = new QCheckBox("Wrap around"); + whole = new QCheckBox("Whole word"); + auto *next = new QPushButton("Next"); + auto *replone = new QPushButton("Replace"); + auto *replall = new QPushButton("Replace All"); + auto *done = new QPushButton("Done"); + + layout->addWidget(new QLabel("Find:"), 0, 0, Qt::AlignRight); + layout->addWidget(search, 0, 1, 1, 2, Qt::AlignLeft); + layout->addWidget(new QLabel("Replace with:"), 1, 0, Qt::AlignRight); + layout->addWidget(replace, 1, 1, 1, 2, Qt::AlignLeft); + layout->addWidget(withcase, 2, 0, Qt::AlignLeft); + layout->addWidget(wrap, 2, 1, Qt::AlignLeft); + layout->addWidget(whole, 2, 2, Qt::AlignLeft); + wrap->setChecked(true); + + auto *buttons = new QHBoxLayout; + buttons->addWidget(next); + buttons->addWidget(replone); + buttons->addWidget(replall); + buttons->addWidget(done); + layout->addLayout(buttons, 3, 0, 1, 3, Qt::AlignHCenter); + + connect(next, &QPushButton::released, this, &FindAndReplace::find_next); + connect(replone, &QPushButton::released, this, &FindAndReplace::replace_next); + connect(replall, &QPushButton::released, this, &FindAndReplace::replace_all); + connect(done, &QPushButton::released, this, &QDialog::accept); + + auto action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this); + connect(action, &QShortcut::activated, this, &FindAndReplace::quit); + + setLayout(layout); + setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); + setWindowTitle("LAMMPS-GUI - Find and Replace"); +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::find_next() +{ + auto text = search->text(); + + int find_flags = 0; + if (withcase->isChecked()) find_flags |= QTextDocument::FindCaseSensitively; + if (whole->isChecked()) find_flags |= QTextDocument::FindWholeWords; + + if (!text.isEmpty()) { + if (!editor->find(text, (QTextDocument::FindFlag)find_flags) && wrap->isChecked()) { + // nothing found from the current position to the end, reposition cursor and beginning + editor->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor); + editor->find(text, (QTextDocument::FindFlag)find_flags); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::replace_next() +{ + auto text = search->text(); + if (text.isEmpty()) return; + + auto cursor = editor->textCursor(); + auto flag = withcase->isChecked() ? Qt::CaseSensitive : Qt::CaseInsensitive; + + // if selected text at cursor location matches search text, replace + if (QString::compare(cursor.selectedText(), search->text(), flag) == 0) + cursor.insertText(replace->text()); + + find_next(); +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::replace_all() +{ + auto text = search->text(); + if (text.isEmpty()) return; + + // drop selection if we have one + auto cursor = editor->textCursor(); + if (cursor.hasSelection()) cursor.movePosition(QTextCursor::Left); + + find_next(); + cursor = editor->textCursor(); + + // keep replacing until find_next() does not find anything anymore + while (cursor.hasSelection()) { + cursor.insertText(replace->text()); + find_next(); + cursor = editor->textCursor(); + } +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::quit() +{ + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->quit(); +} + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/findandreplace.h b/tools/lammps-gui/findandreplace.h new file mode 100644 index 0000000000..7c34c50543 --- /dev/null +++ b/tools/lammps-gui/findandreplace.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef FIND_AND_REPLACE_H +#define FIND_AND_REPLACE_H + +#include "codeeditor.h" +#include + +class QLineEdit; +class QCheckBox; + +class FindAndReplace : public QDialog { + Q_OBJECT + +public: + explicit FindAndReplace(CodeEditor *_editor, QWidget *parent = nullptr); + ~FindAndReplace() = default; + +private slots: + void find_next(); + void replace_next(); + void replace_all(); + void quit(); + +private: + CodeEditor *editor; + QLineEdit *search, *replace; + QCheckBox *withcase, *wrap, *whole; +}; + +#endif + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/icons/search.png b/tools/lammps-gui/icons/search.png new file mode 100644 index 0000000000000000000000000000000000000000..1790200d49d94c182df7ce9574617faccdb9edb7 GIT binary patch literal 4821 zcmai&cQ9Pv-^Z_#)k6?glprFAvU+c8l_1Izd_`Zqt(w(KbkR!?(Mv)Qy?0?FBnTlE z(V|6&D61~d=9~FF&pdxT^W2$p-e=Bvzs~z}=g!=7=f>&js8f;OA_o9~>VXCfj#tQ^ zMhe3B#)PLacmdgHsl)J!zfM&;Lh(Z8q4AG506h5orxCnXjX(J_`NTun0k8k^z^B~= zV*sF;djL~5bo@5>!YRQH{Rn;a>c_WpEUxR@tE}HrqWQyqKfiv0_NpyOJ<(X<;^#;S z3L{OSr6q=Q5%aJ!g%cBUJ?G*|p{{~sP1x=Y>A*BbDdTn$&hBFwdfmgT=@0175((>KcwPHqj1!mTR*B$N7P~0qA75r6P5m zesDzh;;Yg;ehpq~EnZ|QyxU0A#Z*(Dfr|xz3=wN?Kc5ItW)9YI!L>@96?5;Hy4JDx z&+T>}tCQ@F-??`KeIqhu0Or%N%JnTrr|esXj)U4{h4yDp7LGC?73duwQsRw*P$vGO zzUZ^6{XueBqEG(~nQ*ED-U{fi+e>Qc+P-2~+NM?n>_Io~GF@<^pM;1P+@Jr4FEd7T zi}J>eVyVd6C!_;3nu7o^QlIKUtHDKE%g=1;&nt|oISNK1m>f}<_HVBXSSdlFZxYW4nV%RxOjry$7W&298&DCGE1LWw zW4~n0W^D$I=8oo{>u(sVvG#OI-C&UPt7ChSm_P3R{q;B(CsiN7Zq37yk&gN?t>Lcn zDSBZVs13c*d5m-T`Rx|dQsmi+DNXyrXLUFVev{9_GCcSZln3mF-vh!Yf1OLO1(t~& zd5M<2m-eh>NBVtC05h{j#EU;Su90}Wvu?>#rdVV+j~grqy?R4(vSO@2g7!>O1u_ zDq^r*(!|8Ou70B8P^LO=IWo7$R}Is`+M}cMP)CI~F>3HM)2IXIiJ0n%451HR!u9O` zFw=11mRSFo6ZCt4Zq+~~mE1D~%k)w~^lf*b_zhJZx1E!^x;0sMmWOO?Bf8%wjnrt! 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Converged command line argument parsing using Qt facilities - Dark mode compatible + Added dark mode adjustments diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d4705645d2..362a8f00cb 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -15,6 +15,7 @@ #include "chartviewer.h" #include "fileviewer.h" +#include "findandreplace.h" #include "helpers.h" #include "highlighter.h" #include "imageviewer.h" @@ -206,6 +207,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste); connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo); connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo); + connect(ui->actionSearchAndReplace, &QAction::triggered, this, &LammpsGui::findandreplace); connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer); connect(ui->actionRun_File, &QAction::triggered, this, &LammpsGui::run_file); connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run); @@ -1863,6 +1865,14 @@ void LammpsGui::edit_variables() } } +void LammpsGui::findandreplace() +{ + FindAndReplace find(ui->textEdit, this); + find.setFont(font()); + find.setObjectName("find"); + find.exec(); +} + void LammpsGui::preferences() { QSettings settings; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 0cf6677149..9185b7a535 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -115,6 +115,7 @@ private slots: void paste(); void undo(); void redo(); + void findandreplace(); void run_buffer() { do_run(true); } void run_file() { do_run(false); } diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index cf9dd20dda..8111edd44b 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -58,6 +58,7 @@ icons/preferences-desktop.png icons/process-stop.png icons/run-file.png + icons/search.png icons/system-box.png icons/system-help.png icons/system-run.png diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 1517168327..045e0f84a8 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -62,6 +62,8 @@ + + @@ -312,12 +314,23 @@ Ctrl+Shift+H + + + + + + &Find and Replace... + + + Ctrl+F + + - Pre&ferences... + P&references... Ctrl+P From d98a3d61dac278d777e3df6dc09fd7c18b6492fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 11:40:15 -0400 Subject: [PATCH 42/90] reduce outlier margin from 5 sigma to 4 sigma --- tools/lammps-gui/chartviewer.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 71ba07de4c..4ea5449f3f 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -424,7 +424,7 @@ void ChartViewer::add_data(int step, double data) if (last_step < step) { last_step = step; - // do not add data that deviates by more than 5 sigma from the average + // do not add data that deviates by more than 4 sigma from the average // over the last 5 to 20 data items. this is a hack to work around // getting corrupted data from lammps_get_last_thermo() const auto &points = series->points(); @@ -442,7 +442,7 @@ void ChartViewer::add_data(int step, double data) const double num = count - first; const double avg = ysum / num; const double avgsq = ysumsq / num; - if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return; + if (fabs(data - avg) > (4.0 * sqrt(avgsq - (avg * avg)))) return; } series->append(step, data); From 35d8a3d68ec218207633abac1bb3194810f05371 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:32:01 -0400 Subject: [PATCH 43/90] Document 'Find and Replace' dialog --- cmake/packaging/LAMMPS_DMG_Background.xcf | Bin 0 -> 103808 bytes doc/src/JPG/lammps-gui-find.png | Bin 0 -> 115375 bytes tools/lammps-gui/findandreplace.cpp | 8 ++++---- 3 files changed, 4 insertions(+), 4 deletions(-) create mode 100644 cmake/packaging/LAMMPS_DMG_Background.xcf create mode 100644 doc/src/JPG/lammps-gui-find.png diff --git a/cmake/packaging/LAMMPS_DMG_Background.xcf b/cmake/packaging/LAMMPS_DMG_Background.xcf new file mode 100644 index 0000000000000000000000000000000000000000..cff3222717940ca4bbec0900386e34daf04e50ad GIT binary 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z^!LP=X2ibj`cKyfvaZi7gqx>({1{I@N71d)Upz@@^Hlb=$fc_0;IGEsS3GY^WMFS1n>&#Oi&7+oUzHo zD_XgS!pS$~p%YN(@A*$=&yHM+dpvSi%g_rii}Q|4*wQ_17|2Msrw$*mAJ_YPM*iOW?q8mnt=dLHJNQ{s`jz@$e2zh2!GH zgp!*Bx~JXH2}Z<$YBv?xDckOxi;Ve88BGxmvN{$`DKpcXm69?P|6l9;wlUY!=}_a% zAfZ!n6rmuiUr%u0{VHA8txg>1M<;Dn^q!5&jCKvF%MD0a(a`*|m>kjbmi|k$?RG6X zg0S5-($lq0EC91z#5DqF;5|S(B##jhT7zb{8m8}dvr~wlnX|_x1yC0w{w&{ABITNTLfuQ#{b%2jjpw5R+IRgo*pCa8Fkj= z0u1=x*G$J!8%zE)e6XSP>D>$IQiJTC(2)}qaf5{RK%upldpz@*xKG}GeY-?7g(rtH z?TloaddWidget(new QLabel("Find:"), 0, 0, Qt::AlignRight); layout->addWidget(search, 0, 1, 1, 2, Qt::AlignLeft); From be029a9122f14e364aadf86cda23d7b4deded595 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:39:19 -0400 Subject: [PATCH 44/90] tweak layout of keyboard shortcut table --- doc/src/Howto_lammps_gui.rst | 40 ++++++++++++++++++------------------ 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 4d283cbcc8..3dcf5a5f12 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -848,7 +848,7 @@ available (On macOS use the Command key instead of Ctrl/Control). .. list-table:: :header-rows: 1 - :widths: auto + :widths: 16 19 13 16 13 22 * - Shortcut - Function @@ -890,32 +890,32 @@ available (On macOS use the Command key instead of Ctrl/Control). - Quit Application - Ctrl+A - Select All - - Ctrl+P - - Preferences + - Ctrl+F + - Find and Replace * - Ctrl+W - Close Window - - Ctrl+Shift+H - - Quick Help - - Ctrl+Shift+G - - LAMMPS-GUI Howto - * - Ctrl+Shift+A - - About LAMMPS - - Ctrl+? - - Context Help - - Ctrl+Shift+W - - Show Variables - * - Ctrl+Shift+M - - LAMMPS Manual - TAB - Reformat line - Shift+TAB - Show Completions - * - Ctrl+Shift+T - - LAMMPS Tutorial - - Ctrl+Shift+Enter + * - Ctrl+Shift+Enter - Run File - - - - + - Ctrl+Shift+W + - Show Variables + - Ctrl+P + - Preferences + * - Ctrl+Shift+A + - About LAMMPS + - Ctrl+Shift+H + - Quick Help + - Ctrl+Shift+G + - LAMMPS-GUI Howto + * - Ctrl+Shift+M + - LAMMPS Manual + - Ctrl+? + - Context Help + - Ctrl+Shift+T + - LAMMPS Tutorial Further editing keybindings `are documented with the Qt documentation `_. In From 2a84aa80633034f421b41853528e1af1a11ec4e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:39:33 -0400 Subject: [PATCH 45/90] document find and replace dialog --- doc/src/Howto_lammps_gui.rst | 45 +++++++++++++++++++++++++++++++++--- 1 file changed, 42 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 3dcf5a5f12..5c286bcd2d 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -629,9 +629,10 @@ Edit ^^^^ The *Edit* menu offers the usual editor functions like *Undo*, *Redo*, -*Cut*, *Copy*, *Paste*. It can also open a *Preferences* dialog -(keyboard shortcut `Ctrl-P`) and allows deleting all stored preferences -and settings, so they are reset to their default values. +*Cut*, *Copy*, *Paste*, and a *Find and Replace* dialog (keyboard +shortcut `Ctrl-F`). It can also open a *Preferences* dialog (keyboard +shortcut `Ctrl-P`) and allows deleting all stored preferences and +settings, so they are reset to their default values. Run ^^^ @@ -716,6 +717,44 @@ https://lammpstutorials.github.io/ in a web browser window. ----- +Find and Replace +---------------- + +.. versionadded:: 1.6 + +The *Find and Replace* dialog allows searching for and replacing +text in the *Editor* window. + +.. image:: JPG/lammps-gui-find.png + :align: center + :scale: 50% + +The dialog can be opened either from the *Edit* menu or with the +keyboard shortcut `Ctrl-F`. You can enter the text to search for. +Through three check-boxes the search behavior can be adjusted: + +- If checked, "Match case" does a case sensitive search. + +- If checked, "Wrap around" starts searching from the start of the + document, if there is no match found from the current cursor position + until the end of the document. + +- If checked, the "Whole word" setting only finds full word matches + (white space and special characters are word boundaries). + +Clicking on the *Next* button will search for the next occurrence of the +search text and select / highlight it. Clicking on the *Replace* button +will replace an already highlighted search text and find the next one. +If no text is selected, or the selected text does not match the +selection string, then the first click on the *Replace* button will +only search and highlight the next occurrence of the search string. +Clicking on the *Replace All* button will replace all occurrences from +the cursor position to the end of the file; if the *Wrap around* box is +checked, then it will replace **all** occurrences in the **entire** +document. Clicking on the *Done* button will dismiss the dialog. + +------ + Preferences ----------- From 217546ed3ba12adbe2e8c5d7d8da4ce2f67a7696 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 15:11:43 -0400 Subject: [PATCH 46/90] tweak LAMMPS-GUI howto typesetting --- doc/src/Howto_lammps_gui.rst | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 5c286bcd2d..bad4ff85fd 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -391,7 +391,7 @@ below. .. image:: JPG/lammps-gui-variable-info.png :align: center - :scale: 75% + :scale: 50% Like for the *Output* and *Charts* windows, its content is continuously updated during a run. It will show "(none)" if there are no variables @@ -668,7 +668,7 @@ set *before* a run is started. .. image:: JPG/lammps-gui-variables.png :align: center - :scale: 75% + :scale: 50% The *Set Variables* dialog will be pre-populated with entries that are set as index variables in the input and any variables that are @@ -722,22 +722,23 @@ Find and Replace .. versionadded:: 1.6 -The *Find and Replace* dialog allows searching for and replacing -text in the *Editor* window. - .. image:: JPG/lammps-gui-find.png :align: center - :scale: 50% + :scale: 33% + +The *Find and Replace* dialog allows searching for and replacing +text in the *Editor* window. The dialog can be opened either from the *Edit* menu or with the keyboard shortcut `Ctrl-F`. You can enter the text to search for. Through three check-boxes the search behavior can be adjusted: -- If checked, "Match case" does a case sensitive search. +- If checked, "Match case" does a case sensitive search; otherwise + the search is case insensitive. - If checked, "Wrap around" starts searching from the start of the document, if there is no match found from the current cursor position - until the end of the document. + until the end of the document; otherwise the search will stop. - If checked, the "Whole word" setting only finds full word matches (white space and special characters are word boundaries). From baf1511f23ea0a43486fd2994e066bf5380dbf3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 19:19:56 -0400 Subject: [PATCH 47/90] add light/dark mode detection --- tools/lammps-gui/helpers.cpp | 13 +++++++++++++ tools/lammps-gui/helpers.h | 3 +++ 2 files changed, 16 insertions(+) diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index 47d09f4515..cac5d86482 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -13,9 +13,12 @@ #include "helpers.h" +#include +#include #include #include #include +#include #include #include @@ -84,6 +87,16 @@ void purge_directory(const QString &dir) } } +// compare black level of foreground and background color +bool is_light_theme() +{ + QPalette p; + int fg = p.brush(QPalette::Active, QPalette::WindowText).color().black(); + int bg = p.brush(QPalette::Active, QPalette::Window).color().black(); + + return (fg > bg); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/helpers.h b/tools/lammps-gui/helpers.h index b22b6e72c4..b3269e6d61 100644 --- a/tools/lammps-gui/helpers.h +++ b/tools/lammps-gui/helpers.h @@ -28,6 +28,9 @@ extern bool has_exe(const QString &exe); // recursively purge a directory extern void purge_directory(const QString &dir); +// flag if light or dark theme +extern bool is_light_theme(); + #endif // Local Variables: // c-basic-offset: 4 From e19556263c3c62b6a24b920a102aed5523e166a0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 19:20:39 -0400 Subject: [PATCH 48/90] provide syntax highlighting color schemes for light and dark themes --- tools/lammps-gui/highlighter.cpp | 68 ++++++++++++++++++++++---------- tools/lammps-gui/lammpsgui.cpp | 6 ++- 2 files changed, 53 insertions(+), 21 deletions(-) diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index 3f79c7a73e..9846011836 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "highlighter.h" +#include "helpers.h" Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent), @@ -54,27 +55,54 @@ Highlighter::Highlighter(QTextDocument *parent) : isTriple(QStringLiteral("[^\"]*\"\"\"[^\"]*")), isString(QStringLiteral("(\".+?\"|'.+?'|\"\"\".*\"\"\")")), in_triple(false) { - formatNumber.setForeground(Qt::blue); - formatString.setForeground(Qt::darkGreen); - formatString.setFontWeight(QFont::Normal); - formatComment.setForeground(Qt::red); - formatSpecial.setForeground(Qt::darkMagenta); - formatSpecial.setFontWeight(QFont::Bold); - formatParticle.setForeground(Qt::darkRed); - formatParticle.setFontWeight(QFont::Bold); - formatRun.setForeground(Qt::darkBlue); - formatRun.setFontWeight(QFont::Bold); - formatVariable.setForeground(Qt::darkGray); - formatVariable.setFontWeight(QFont::Bold); + if (is_light_theme()) { + // syntax colors for light themes + formatNumber.setForeground(Qt::blue); + formatString.setForeground(Qt::darkGreen); + formatString.setFontWeight(QFont::Normal); + formatComment.setForeground(Qt::red); + formatSpecial.setForeground(Qt::darkMagenta); + formatSpecial.setFontWeight(QFont::Bold); + formatParticle.setForeground(Qt::darkRed); + formatParticle.setFontWeight(QFont::Bold); + formatRun.setForeground(Qt::darkBlue); + formatRun.setFontWeight(QFont::Bold); + formatVariable.setForeground(Qt::darkGray); + formatVariable.setFontWeight(QFont::Bold); - formatOutput.setForeground(Qt::darkYellow); - formatOutput.setFontWeight(QFont::Bold); - formatRead.setForeground(Qt::magenta); - formatRead.setFontWeight(QFont::Bold); - formatLattice.setForeground(Qt::darkGreen); - formatLattice.setFontWeight(QFont::Bold); - formatSetup.setForeground(Qt::darkCyan); - formatSetup.setFontWeight(QFont::Bold); + formatOutput.setForeground(Qt::darkYellow); + formatOutput.setFontWeight(QFont::Bold); + formatRead.setForeground(Qt::magenta); + formatRead.setFontWeight(QFont::Bold); + formatLattice.setForeground(Qt::darkGreen); + formatLattice.setFontWeight(QFont::Bold); + formatSetup.setForeground(Qt::darkCyan); + formatSetup.setFontWeight(QFont::Bold); + } else { + // syntax colors for dark themes + formatNumber.setForeground(QColorConstants::Svg::dodgerblue); + formatString.setForeground(QColorConstants::Green); + formatString.setFontWeight(QFont::Normal); + formatComment.setForeground(QColorConstants::Red); + formatComment.setFontWeight(QFont::Bold); + formatSpecial.setForeground(QColorConstants::Magenta); + formatSpecial.setFontWeight(QFont::Bold); + formatParticle.setForeground(QColorConstants::Svg::indianred); + formatParticle.setFontWeight(QFont::Bold); + formatRun.setForeground(QColorConstants::Svg::lightskyblue); + formatRun.setFontWeight(QFont::Bold); + formatVariable.setForeground(QColorConstants::Svg::lightgray); + formatVariable.setFontWeight(QFont::Bold); + + formatOutput.setForeground(QColorConstants::Yellow); + formatOutput.setFontWeight(QFont::Bold); + formatRead.setForeground(QColorConstants::Svg::lightcoral); + formatRead.setFontWeight(QFont::Bold); + formatLattice.setForeground(QColorConstants::Svg::lightgreen); + formatLattice.setFontWeight(QFont::Bold); + formatSetup.setForeground(QColorConstants::Cyan); + formatSetup.setFontWeight(QFont::Bold); + } } void Highlighter::highlightBlock(const QString &text) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 362a8f00cb..d75f97da7a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1431,7 +1431,11 @@ void LammpsGui::setFont(const QFont &newfont) void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; - version += " using Qt version " QT_VERSION_STR "\n"; + version += " using Qt version " QT_VERSION_STR; + if (is_light_theme()) + version += " using light theme\n"; + else + version += " using dark theme\n"; if (lammps.has_plugin()) { version += "LAMMPS library loaded as plugin"; if (!plugin_path.empty()) { From 4507101ec3fefcca7ffe21744911cd1fb6268f87 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 22:51:50 -0400 Subject: [PATCH 49/90] show dark mode screenshot --- check-downloads.py | 18 +++++++ doc/src/Howto_lammps_gui.rst | 86 ++++++++++++++------------------ doc/src/JPG/lammps-gui-main.png | Bin 95633 -> 78873 bytes tools/lammps-gui/TODO.md | 5 +- 4 files changed, 58 insertions(+), 51 deletions(-) create mode 100755 check-downloads.py diff --git a/check-downloads.py b/check-downloads.py new file mode 100755 index 0000000000..57b4af6a19 --- /dev/null +++ b/check-downloads.py @@ -0,0 +1,18 @@ +#!/usr/bin/env python3 + +import subprocess +import json + +try: + output = subprocess.run('gh api https://api.github.com/repos/lammps/lammps/releases', + shell=True, capture_output=True) +except subprocess.CalledProcessError as e: + print("API call failed with:", e.output) + +releases = json.loads(output.stdout) +print("Recent releases: ", len(releases)) +for rel in releases: + if len(rel['assets']) > 0: + print("Release: ", rel['name']) + for asset in rel['assets']: + print("Asset: %s Downloads: %d" % (asset['name'], asset['download_count'])) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index bad4ff85fd..364c70d50f 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -19,9 +19,9 @@ to the online LAMMPS documentation for known LAMMPS commands and styles. Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64 (Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big Sur or later), and Windows (version 10 or later) :ref:`are available - ` for download. None-MPI LAMMPS executables for - running LAMMPS from the command line and :doc:`some LAMMPS tools ` - are also included. + ` for download. Non-MPI LAMMPS executables (as + ``lmp``) for running LAMMPS from the command line and :doc:`some + LAMMPS tools ` compiled executables are also included. The source code for LAMMPS-GUI is included in the LAMMPS source code distribution and can be found in the ``tools/lammps-gui`` folder. It @@ -29,40 +29,50 @@ to the online LAMMPS documentation for known LAMMPS commands and styles. `. LAMMPS-GUI tries to provide an experience similar to what people -traditionally would have running LAMMPS using a command line window -and the console LAMMPS executable but just rolled into a single executable: +traditionally would have running LAMMPS using a command line window and +the console LAMMPS executable but just rolled into a single executable: - writing & editing LAMMPS input files with a text editor - run LAMMPS on those input file with selected command line flags -- use or extract data from the created files and visualize it with - either a molecular visualization program or a plotting program +- extract data from the created files and visualize it with and + external software That procedure is quite effective for people proficient in using the command line, as that allows them to use tools for the individual steps -that they are most comfortable with. It is often *required* to adopt -this workflow when running LAMMPS simulations on high-performance +that they are most comfortable with. In fact, it is often *required* to +adopt this workflow when running LAMMPS simulations on high-performance computing facilities. The main benefit of using LAMMPS-GUI is that many basic tasks can be -done directly from the GUI without switching to a text console window or -using external programs, let alone writing scripts to extract data from -the generated output. It also integrates well with graphical desktop -environments where the `.lmp` filename extension can be registered with -LAMMPS-GUI as the executable to launch when double clicking on such -files. Also, LAMMPS-GUI has support for drag-n-drop, i.e. an input -file can be selected and then moved and dropped on the LAMMPS-GUI -executable, and LAMMPS-GUI will launch and read the file into its -buffer. +done directly from the GUI **without** switching to a text console +window or using external programs, let alone writing scripts to extract +data from the generated output. It also integrates well with graphical +desktop environments where the `.lmp` filename extension can be +registered with LAMMPS-GUI as the executable to launch when double +clicking on such files. Also, LAMMPS-GUI has support for drag-n-drop, +i.e. an input file can be selected and then moved and dropped on the +LAMMPS-GUI executable, and LAMMPS-GUI will launch and read the file into +its buffer. In many cases LAMMPS-GUI will be integrated into the +graphical desktop environment and can be launched like other +applications. LAMMPS-GUI thus makes it easier for beginners to get started running simple LAMMPS simulations. It is very suitable for tutorials on LAMMPS since you only need to learn how to use a single program for most tasks and thus time can be saved and people can focus on learning LAMMPS. -The tutorials at https://lammpstutorials.github.io/ were specifically +The tutorials at https://lammpstutorials.github.io/ are specifically updated for use with LAMMPS-GUI. Another design goal is to keep the barrier low when replacing part of -the functionality of LAMMPS-GUI with external tools. +the functionality of LAMMPS-GUI with external tools. That said, LAMMPS-GUI +has some unique functionality that is not found elsewhere: + +- auto-adapting to features available in the integrated LAMMPS library +- interactive visualization using the :doc:`dump image ` + command with the option to copy-paste the resulting settings +- automatic slide show generation from dump image out at runtime +- automatic plotting of thermodynamics data at runtime +- inspection of binary restart files The following text provides a detailed tour of the features and functionality of LAMMPS-GUI. Suggestions for new features and @@ -134,9 +144,13 @@ When LAMMPS-GUI starts, it shows the main window, labeled *Editor*, with either an empty buffer or the contents of the file used as argument. In the latter case it may look like the following: -.. image:: JPG/lammps-gui-main.png - :align: center - :scale: 50% +.. |gui-main1| image:: JPG/lammps-gui-main.png + :width: 48% + +.. |gui-main2| image:: JPG/lammps-gui-dark.png + :width: 48% + +|gui-main1| |gui-main2| There is the typical menu bar at the top, then the main editor buffer, and a status bar at the bottom. The input file contents are shown @@ -276,8 +290,6 @@ right mouse button into the *Output* window text area. :align: center :scale: 50% -.. versionadded:: 1.6 - Should the *Output* window contain embedded YAML format text (see above for a demonstration), for example from using :doc:`thermo_style yaml ` or :doc:`thermo_modify line yaml `, the @@ -289,10 +301,6 @@ text area. Charts Window ------------- -.. versionadded:: 1.6 - - Plot smoothing support - By default, when starting a run, a *Charts* window opens that displays a plot of thermodynamic output of the LAMMPS calculation as shown below. @@ -327,10 +335,6 @@ corresponds to. Same as for the *Output* window, the chart window is replaced on each new run, but the behavior can be changed in the *Preferences* dialog. -.. versionadded:: 1.6 - - Support for YAML export added - From the *File* menu on the top left, it is possible to save an image of the currently displayed plot or export the data in either plain text columns (for use by plotting tools like `gnuplot @@ -371,8 +375,6 @@ zoom in or zoom out of the displayed images. The button on the very left triggers an export of the slide show animation to a movie file, provided the `FFmpeg program `_ is installed. -.. versionadded:: 1.6 - When clicking on the "garbage can" icon, all image files of the slide show will be deleted. Since their number can be large for long simulations, this option enables to safely and quickly clean up the @@ -446,10 +448,6 @@ diameters are all the same. Visualization of LAMMPS "peptide" example -.. versionchanged:: 1.6 - - Buttons for toggling shininess and re-centering were added. - The default image size, some default image quality settings, the view style and some colors can be changed in the *Preferences* dialog window. From the image viewer window further adjustments can be made: @@ -468,8 +466,6 @@ current image can be saved to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the image into another application. -.. versionadded:: 1.6 - From the *File* menu it is also possible to copy the current :doc:`dump image ` and :doc:`dump_modify ` commands to the clipboard so they can be pasted into a LAMMPS input file @@ -488,8 +484,6 @@ Paste (`Ctrl-V`), Undo (`Ctrl-Z`), Redo (`Ctrl-Shift-Z`), Select All dialog will pop up asking whether to cancel the exit operation, or to save or not save the buffer contents to a file. -.. versionadded:: 1.6 - The editor has an auto-save mode that can be enabled or disabled in the *Preferences* dialog. In auto-save mode, the editor buffer is automatically saved before running LAMMPS or before exiting LAMMPS-GUI. @@ -553,8 +547,6 @@ context menu that open the corresponding documentation page in the online LAMMPS documentation in a web browser window. When using the keyboard, the first of those entries is chosen. -.. versionadded:: 1.6 - If the word under the cursor is a file, then additionally the context menu has an entry to open the file in a read-only text viewer window. If the file is a LAMMPS restart file, instead the menu entry offers to @@ -572,8 +564,6 @@ will contain a corresponding message. Inspecting a Restart file ^^^^^^^^^^^^^^^^^^^^^^^^^ -.. versionadded:: 1.6 - When LAMMPS-GUI is asked to "Inspect a Restart", it will read the restart file into a LAMMPS instance and then open three different windows. The first window is a text viewer with the output of an @@ -720,8 +710,6 @@ https://lammpstutorials.github.io/ in a web browser window. 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z0Hmd*Uu@X_ufdT;hO+XN_1*OJbhi%K|21VSEG*pI+yuM>yt#(M+HbJ2{)e72wenZY rqy&dx$8Y=?0002RQA$n>Wgi6_6%O-|bp-ZS1&|Vx7p?kf=>Pu!BQ8kF diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index e3782e6446..2c190dc907 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -6,8 +6,9 @@ LAMMPS-GUI TODO list: - figure out stacking order of frames and whether it can be more flexible - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - add a "Colors" menu to the image viewer to adjust color settings for the - current image (unlike the defaults in the perferences). Support color by - property (e.g. scan computes or fixes with per-atom data), define colormaps etc. + current image (unlike the defaults in the perferences) including assigning + colors to individual atom types. +- Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. - implement indenting regions for (nested) loops? - implement data file manager GUI with the following features: From 3c2fba111226a423ab694d4c4e322b9a6ae781b0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:17:17 -0400 Subject: [PATCH 50/90] add support for extracting the current lattice spacing to library interface --- src/library.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index 097cffd68a..560c26aaaa 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -35,6 +35,7 @@ #include "group.h" #include "info.h" #include "input.h" +#include "lattice.h" #include "lmppython.h" #include "memory.h" #include "modify.h" @@ -1414,6 +1415,9 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xlattice") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ylattice") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"zlattice") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"procgrid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; @@ -1649,6 +1653,18 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor; see :doc:`Howto_triclinic`. + * - xlattice + - double + - 1 + - lattice spacing in x-direction; see :doc:`lattice `. + * - ylattice + - double + - 1 + - lattice spacing in y-direction; see :doc:`lattice `. + * - zlattice + - double + - 1 + - lattice spacing in z-direction; see :doc:`lattice `. * - procgrid - int - 3 @@ -1917,6 +1933,9 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if (strcmp(name,"xlattice") == 0) return (void *) &lmp->domain->lattice->xlattice; + if (strcmp(name,"ylattice") == 0) return (void *) &lmp->domain->lattice->ylattice; + if (strcmp(name,"zlattice") == 0) return (void *) &lmp->domain->lattice->zlattice; if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) || (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0)) return (void *) &lmp->comm->procgrid; From ac91b4fbb333c5f28308505fbbe4f595869cd044 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:21:07 -0400 Subject: [PATCH 51/90] add field to set atom size if not determined otherwise. seed by lattice spacing --- tools/lammps-gui/imageviewer.cpp | 48 ++++++++++++++++++++++++++++---- tools/lammps-gui/imageviewer.h | 4 ++- 2 files changed, 45 insertions(+), 7 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 725d557606..b1c4207962 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -20,6 +20,7 @@ #include #include #include +#include #include #include #include @@ -31,6 +32,7 @@ #include #include #include +#include #include #include #include @@ -135,9 +137,10 @@ static const QString blank(" "); ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea), - saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), - normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false), - usediameter(false), usesigma(false) + buttonBox(nullptr), scaleFactor(1.0), atomSize(1.0), saveAsAct(nullptr), copyAct(nullptr), + cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), normalSizeAct(nullptr), + lammps(_lammps), group("all"), filename(fileName), useelements(false), usediameter(false), + usesigma(false) { imageLabel->setBackgroundRole(QPalette::Base); imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored); @@ -163,6 +166,11 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge renderstatus->setEnabled(false); renderstatus->setToolTip("Render status"); renderstatus->setObjectName("renderstatus"); + auto *asize = new QLineEdit(QString::number(atomSize)); + auto *valid = new QDoubleValidator(1.0e-10, 1.0e10, 10, asize); + asize->setValidator(valid); + asize->setObjectName("atomSize"); + asize->setEnabled(false); settings.beginGroup("snapshot"); auto *xval = new QSpinBox; xval->setRange(100, 10000); @@ -179,6 +187,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge yval->setToolTip("Set rendered image height"); yval->setMinimumSize(bsize); settings.endGroup(); + connect(asize, &QLineEdit::editingFinished, this, &ImageViewer::set_atom_size); connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); @@ -249,6 +258,8 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge menuLayout->addWidget(menuBar); menuLayout->addWidget(renderstatus); + menuLayout->addWidget(new QLabel(" Atom Size: ")); + menuLayout->addWidget(asize); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); @@ -307,7 +318,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge doanti->setChecked(antialias); scaleFactor = 1.0; - resize(image.width() + 20, image.height() + 75); + resize(image.width() + 25, image.height() + 80); scrollArea->setVisible(true); updateActions(); @@ -356,6 +367,13 @@ void ImageViewer::reset_view() createImage(); } +void ImageViewer::set_atom_size() +{ + auto *field = qobject_cast(sender()); + atomSize = field->text().toDouble(); + createImage(); +} + void ImageViewer::edit_size() { auto *field = qobject_cast(sender()); @@ -560,10 +578,27 @@ void ImageViewer::createImage() if (useelements || usediameter || usesigma) { auto *button = findChild("vdw"); if (button) button->setEnabled(true); + auto *edit = findChild("atomSize"); + if (edit) edit->setEnabled(false); } else { adiams.clear(); auto *button = findChild("vdw"); if (button) button->setEnabled(false); + auto *edit = findChild("atomSize"); + if (edit) { + if (!edit->isEnabled()) { + edit->setEnabled(true); + // initialize with lattice spacing + auto *xlattice = (const double *)lammps->extract_global("xlattice"); + if (xlattice) atomSize = *xlattice; + edit->setText(QString::number(atomSize)); + } + atomSize = edit->text().toDouble(); + } + if (atomSize != 1.0) { + for (int i = 1; i <= ntypes; ++i) + adiams += QString("adiam %1 %2 ").arg(i).arg(atomSize); + } } // color @@ -607,6 +642,7 @@ void ImageViewer::createImage() dumpcmd += " backcolor " + settings.value("background", "black").toString(); if (useelements) dumpcmd += blank + elements + blank + adiams + blank; if (usesigma) dumpcmd += blank + adiams + blank; + if (!useelements && !usesigma && (atomSize != 1.0)) dumpcmd += blank + adiams + blank; settings.endGroup(); last_dump_cmd = dumpcmd; @@ -617,10 +653,10 @@ void ImageViewer::createImage() const QImage newImage = reader.read(); dumpfile.remove(); - // read of new image failed. Don't try to scale and load it. + // read of new image failed. nothing left to do. if (newImage.isNull()) return; - // scale back to achieve antialiasing + // show show image image = newImage; imageLabel->setPixmap(QPixmap::fromImage(image)); imageLabel->adjustSize(); diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index 94632bde89..0c175bd03f 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -42,6 +42,7 @@ private slots: void copy(); void quit(); + void set_atom_size(); void edit_size(); void reset_view(); void toggle_ssao(); @@ -76,7 +77,8 @@ private: QLabel *imageLabel; QScrollArea *scrollArea; QDialogButtonBox *buttonBox; - double scaleFactor = 1.0; + double scaleFactor; + double atomSize; QAction *saveAsAct; QAction *copyAct; From 6c13e8d0537f210442a0f212fc364710cd777e11 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:41:26 -0400 Subject: [PATCH 52/90] tweak docs for better formatting --- src/library.cpp | 66 ++++++++++++++++++++++++------------------------- 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 560c26aaaa..78e1557ff1 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1514,9 +1514,9 @@ The function :cpp:func:`lammps_extract_global_datatype` will directly report the "native" data type. The following tables are provided: * :ref:`Timestep settings ` -* :ref:`Git revision and version settings ` * :ref:`Simulation box settings ` * :ref:`System property settings ` +* :ref:`Git revision and version settings ` * :ref:`Unit settings ` .. _extract_timestep_settings: @@ -1556,35 +1556,6 @@ report the "native" data type. The following tables are provided: - :math:`N_{respa}` - length of the time steps with r-RESPA. See :doc:`run_style`. -.. _extract_git_settings: - -**Git revision and version settings** - -.. list-table:: - :header-rows: 1 - :widths: 16 14 10 60 - - * - Name - - Type - - Length - - Description - * - git_commit - - const char \* - - 1 - - Git commit hash for the LAMMPS version. - * - git_branch - - const char \* - - 1 - - Git branch for the LAMMPS version. - * - git_descriptor - - const char \* - - 1 - - Combined descriptor for the git revision - * - lammps_version - - const char \* - - 1 - - LAMMPS version string. - .. _extract_box_settings: **Simulation box settings** @@ -1656,15 +1627,15 @@ report the "native" data type. The following tables are provided: * - xlattice - double - 1 - - lattice spacing in x-direction; see :doc:`lattice `. + - lattice spacing in x-direction; see :doc:`lattice command `. * - ylattice - double - 1 - - lattice spacing in y-direction; see :doc:`lattice `. + - lattice spacing in y-direction; see :doc:`lattice command `. * - zlattice - double - 1 - - lattice spacing in z-direction; see :doc:`lattice `. + - lattice spacing in z-direction; see :doc:`lattice command `. * - procgrid - int - 3 @@ -1779,6 +1750,35 @@ report the "native" data type. The following tables are provided: - 1 - string with the current KSpace style. +.. _extract_git_settings: + +**Git revision and version settings** + +.. list-table:: + :header-rows: 1 + :widths: 16 14 10 60 + + * - Name + - Type + - Length + - Description + * - git_commit + - const char \* + - 1 + - Git commit hash for the LAMMPS version. + * - git_branch + - const char \* + - 1 + - Git branch for the LAMMPS version. + * - git_descriptor + - const char \* + - 1 + - Combined descriptor for the git revision + * - lammps_version + - const char \* + - 1 + - LAMMPS version string. + .. _extract_unit_settings: **Unit settings** From 67bba08b3df59fdd4532cd596137a5ccbe7f87d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:41:58 -0400 Subject: [PATCH 53/90] add unit tests for extracting lattice spacings --- .../c-library/test_library_properties.cpp | 27 +++++++++++++++++++ unittest/python/python-commands.py | 3 +++ 2 files changed, 30 insertions(+) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 96d63629df..3d0eeef5ea 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -466,6 +466,33 @@ TEST_F(LibraryProperties, global) if (!verbose) ::testing::internal::GetCapturedStdout(); map_style = *(int *)lammps_extract_global(lmp, "map_style"); EXPECT_EQ(map_style, Atom::MAP_ARRAY); + + EXPECT_EQ(lammps_extract_global_datatype(lmp, "xlattice"), LAMMPS_DOUBLE); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "ylattice"), LAMMPS_DOUBLE); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "zlattice"), LAMMPS_DOUBLE); + auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice"); + auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice"); + auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice"); + EXPECT_NE(xlattice, nullptr); + EXPECT_NE(ylattice, nullptr); + EXPECT_NE(zlattice, nullptr); + EXPECT_DOUBLE_EQ(*xlattice, 1.0); + EXPECT_DOUBLE_EQ(*ylattice, 1.0); + EXPECT_DOUBLE_EQ(*zlattice, 1.0); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + lammps_command(lmp, "units real"); + lammps_command(lmp, "lattice fcc 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + xlattice = (double *)lammps_extract_global(lmp, "xlattice"); + ylattice = (double *)lammps_extract_global(lmp, "ylattice"); + zlattice = (double *)lammps_extract_global(lmp, "zlattice"); + EXPECT_NE(xlattice, nullptr); + EXPECT_NE(ylattice, nullptr); + EXPECT_NE(zlattice, nullptr); + EXPECT_DOUBLE_EQ(*xlattice, 2.0); + EXPECT_DOUBLE_EQ(*ylattice, 2.0); + EXPECT_DOUBLE_EQ(*zlattice, 2.0); }; TEST_F(LibraryProperties, pair1) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index fcf731bf3f..b1432e67b9 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -656,6 +656,9 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("map_tag_max"), -1) self.assertEqual(self.lmp.extract_global("sortfreq"), 1000) self.assertEqual(self.lmp.extract_global("nextsort"), 0) + self.assertEqual(self.lmp.extract_global("xlattice"), 1.0) + self.assertEqual(self.lmp.extract_global("ylattice"), 1.0) + self.assertEqual(self.lmp.extract_global("zlattice"), 1.0) # set and initialize r-RESPA self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3") From 180593e53cc42cd19df646f7d0c0a5d5f8513cc1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:51:43 -0400 Subject: [PATCH 54/90] add missing picture --- doc/src/JPG/lammps-gui-dark.png | Bin 0 -> 79448 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 doc/src/JPG/lammps-gui-dark.png diff --git a/doc/src/JPG/lammps-gui-dark.png b/doc/src/JPG/lammps-gui-dark.png new file mode 100644 index 0000000000000000000000000000000000000000..31921bf537d0609fb60d24b36517198a9c240603 GIT binary patch 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a7WO}=B=|}E0RWi=fhfo*OIJ#n1pf!JI5)Qd literal 0 HcmV?d00001 From 97c5bcc00c725012b44f8222c37fc0df6037f733 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:55:56 -0400 Subject: [PATCH 55/90] update --- doc/utils/sphinx-config/false_positives.txt | 3 +++ tools/lammps-gui/lammps-gui.appdata.xml | 5 +++-- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ae4b52efee..cfbddbe5f6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -4130,6 +4130,7 @@ Xiaowang Xie xk xlat +xlattice xlo xmax Xmax @@ -4181,6 +4182,7 @@ yflag yhi yi ylat +ylattice ylo ylz ymax @@ -4229,6 +4231,7 @@ Ziegenhain zincblende zj Zj +zlattice zlim zlo Zm diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index a6a384af1b..2139cc6134 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,9 +56,10 @@ - Added search and replace functionality. + Added search and replace functionality Converged command line argument parsing using Qt facilities - Added dark mode adjustments + Added dark mode adjustments to syntax highlighting + Add field to enter Atom size, if not determined otherwise From 765212eae267d0108954553bd15a5d4a7899bd39 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 01:18:29 -0400 Subject: [PATCH 56/90] LAMMPS-GUI doc update --- doc/src/Howto_lammps_gui.rst | 19 ++++++++++++------- doc/src/JPG/lammps-gui-funnel.png | Bin 0 -> 333260 bytes doc/src/JPG/lammps-gui-image.png | Bin 117460 -> 87874 bytes 3 files changed, 12 insertions(+), 7 deletions(-) create mode 100644 doc/src/JPG/lammps-gui-funnel.png diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 364c70d50f..21e6a31ccc 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -437,16 +437,21 @@ instance when using reduced (= 'lj') :doc:`units `, then LAMMPS-GUI will check the current pair style and if it is a Lennard-Jones type potential, it will extract the *sigma* parameter for each atom type and assign atom diameters from those numbers. +For cases where atom diameters are not auto-detected, the *Atom size* field +can be edited and a suitable value set manually. The default value +is inferred from the x-direction lattice spacing. -Otherwise the default sequence of colors of the :doc:`dump image -` command is assigned to the different atom types and the -diameters are all the same. +If elements cannot be detected the default sequence of colors of the +:doc:`dump image ` command is assigned to the different atom +types. -.. figure:: JPG/lammps-gui-image.png - :align: center - :scale: 50% +.. |gui-image1| image:: JPG/lammps-gui-image.png + :width: 48% - Visualization of LAMMPS "peptide" example +.. |gui-image2| image:: JPG/lammps-gui-funnel.png + :width: 48% + +|gui-image1| |gui-image2| The default image size, some default image quality settings, the view style and some colors can be changed in the *Preferences* dialog diff --git a/doc/src/JPG/lammps-gui-funnel.png b/doc/src/JPG/lammps-gui-funnel.png new file mode 100644 index 0000000000000000000000000000000000000000..6f24f8bbd93b2851a0a0d5f5e3faeaf31b2e22bb GIT binary patch literal 333260 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zDiW$4!AkmJI<>}CK=xC;u;72$w*T;h(n5Wm(e3)SotfM|R)3g~rK(-*G>|u>9PwJ8 zn#%r1=)ciaPrA}9$1yK|kA}Zf9WuI12jnYa@*bu(ZDY1D?E&bsz?Fqh!sP!$En9>C zZ{Q~C_4&5lvh2PdlB>$c1UxfMIunW+K?{lq>r3(dD?3e06Uu_jrn~G(Ssy;QCOpkk zRcY^k;?hq!v)kGIRIY-8Pa}71b1>r>5Yz|Syh?)(;Fbs6j0=59rg`y%MJb_ElQEG5 z8SZ^WdG8S+$yV;ZO|tY4{{^OS%;-FDT{@TJF!J^GpBrwJ8)MkS$9AvxuqYn67el*= zZ!Pl6Ns18DoYwZA#diMitMsuzz*QP1!09z6;AUmM>}GR3>H5U@_Qd06q?V2?0&yJT zE$uOPi1RP~_0L89E{``EZqXP#+F}BUTW3eK;`m+fpn3GYg?|MZRN78)DhO0n^PegE zS6)C(Z-K{*k00tbhdTb7+VD{KKM`wN-2eYy#dm4ky$G6#=jjr!y zCogU{Faf8y#{U_>dFe%3>-E5v5$)yv5eLm}+3f+%43%8LtFmr~fUB7azkg>7G|zU_ zNM5EeymX#*+m;2eb7`p6_pf~u^S|8zDM5aW?xqm9``^BRD~!<@{_xVj4BNk6!}X@j z04|68OBLVwZE9NKv#@%xQQ-F@R|OTBN9&KVi0|Q^{_$J815uDsl`eh%G4THZwDX`v From e3773cad837aaddd31315e47ad067907f81e0569 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 02:50:47 -0400 Subject: [PATCH 57/90] workaround for Qt 5.12 which is lacking some color constants --- tools/lammps-gui/highlighter.cpp | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index 9846011836..ec196438d9 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -13,6 +13,27 @@ #include "highlighter.h" #include "helpers.h" +#include + +// workaround for Qt-5.12 +#if QT_VERSION < QT_VERSION_CHECK(5, 14, 0) +namespace QColorConstants { +const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00); +const QColor Green = QColor::fromRgb(0x00, 0xff, 0x00); +const QColor Blue = QColor::fromRgb(0x00, 0x00, 0xff); +const QColor Cyan = QColor::fromRgb(0x00, 0xff, 0xff); +const QColor Magenta = QColor::fromRgb(0xff, 0x00, 0xff); +const QColor Yellow = QColor::fromRgb(0xff, 0xff, 0x00); +namespace Svg { +const QColor dodgerblue = QColor::fromRgb(0x1e, 0x90, 0xff); +const QColor indianred = QColor::fromRgb(0xcd, 0x5c, 0x5c); +const QColor lightcoral = QColor::fromRgb(0xf0, 0x80, 0x80); +const QColor lightgray = QColor::fromRgb(0xd3, 0xd3, 0xd3); +const QColor lightgreen = QColor::fromRgb(0x90, 0xee, 0x90); +const QColor lightskyblue = QColor::fromRgb(0x87, 0xce, 0xfa); +} // namespace Svg +} // namespace QColorConstants +#endif Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent), From 86975151b2e44c49cf56b3a9db9562c6dfae8cc7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 07:27:37 -0400 Subject: [PATCH 58/90] step LAMMPS-GUI version --- tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 5 +++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 1732169bba..1dfd8f451d 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.9 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.10 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 2139cc6134..312abc66cf 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,6 +54,11 @@ + + + + + Added search and replace functionality From 6514dbb4b60824701e4f2365fd7cf70772bcac66 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 13:42:51 -0400 Subject: [PATCH 59/90] refactor how to insert atoms --- src/REACTION/fix_bond_react.cpp | 118 +++++++++++++++++++------------- src/REACTION/fix_bond_react.h | 11 ++- 2 files changed, 79 insertions(+), 50 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index bd8b3459e2..63781bfcdd 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -2962,6 +2962,8 @@ void FixBondReact::update_everything() int *type = atom->type; int **nspecial = atom->nspecial; tagint **special = atom->special; + tagint *tag = atom->tag; + AtomVec *avec = atom->avec; int **bond_type = atom->bond_type; tagint **bond_atom = atom->bond_atom; @@ -2974,13 +2976,16 @@ void FixBondReact::update_everything() memory->create(mark,nmark,"bond/react:mark"); for (int i = 0; i < nmark; i++) mark[i] = 0; + // used when creating atoms + addatomtag = 0; + for (int i = 0; i < nlocal; i++) addatomtag = MAX(addatomtag,tag[i]); + MPI_Allreduce(MPI_IN_PLACE,&addatomtag,1,MPI_LMP_TAGINT,MPI_MAX,world); + addatoms.clear(); + // flag used to delete special interactions int *delflag; memory->create(delflag,atom->maxspecial,"bond/react:delflag"); - tagint *tag = atom->tag; - AtomVec *avec = atom->avec; - // used when creating atoms int inserted_atoms_flag = 0; @@ -3029,6 +3034,7 @@ void FixBondReact::update_everything() for (int i = 0; i < local_num_mega; i++) { rxnID = (int) local_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N + // wait, this check needs to be after add atoms, because they can also be 'skipped' due to overlap if (iskip[rxnID]++ < nlocalskips[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below @@ -3040,7 +3046,7 @@ void FixBondReact::update_everything() if (create_atoms_flag[rxnID] == 1) { onemol = atom->molecules[unreacted_mol[rxnID]]; twomol = atom->molecules[reacted_mol[rxnID]]; - if (insert_atoms(update_mega_glove,update_num_mega)) { + if (insert_atoms_setup(update_mega_glove,update_num_mega)) { inserted_atoms_flag = 1; } else { // create aborted reaction_count_total[rxnID]--; @@ -3068,7 +3074,7 @@ void FixBondReact::update_everything() if (create_atoms_flag[rxnID] == 1) { onemol = atom->molecules[unreacted_mol[rxnID]]; twomol = atom->molecules[reacted_mol[rxnID]]; - if (insert_atoms(update_mega_glove,update_num_mega)) { + if (insert_atoms_setup(update_mega_glove,update_num_mega)) { inserted_atoms_flag = 1; } else { // create aborted reaction_count_total[rxnID]--; @@ -3084,13 +3090,31 @@ void FixBondReact::update_everything() if (update_num_mega == 0) continue; - // if inserted atoms and global map exists, reset map now instead - // of waiting for comm since other pre-exchange fixes may use it - // invoke map_init() b/c atom count has grown - // do this once after all atom insertions - if (inserted_atoms_flag == 1 && atom->map_style != Atom::MAP_NONE) { - atom->map_init(); - atom->map_set(); + // insert all atoms for all rxns here + if (inserted_atoms_flag == 1) { + // clear to-be-overwritten ghost info + atom->nghost = 0; + atom->avec->clear_bonus(); + + for (auto & myaddatom : addatoms) { + atom->avec->create_atom(myaddatom.type,myaddatom.x); + int n = atom->nlocal - 1; + atom->tag[n] = myaddatom.tag; + atom->molecule[n] = myaddatom.molecule; + atom->mask[n] = myaddatom.mask; + atom->image[n] = myaddatom.image; + atom->v[n][0] = myaddatom.v[0]; + atom->v[n][1] = myaddatom.v[1]; + atom->v[n][2] = myaddatom.v[2]; + if (atom->rmass) atom->rmass[n]= myaddatom.rmass; + modify->create_attribute(n); + } + + // reset atom->map + if (atom->map_style != Atom::MAP_NONE) { + atom->map_init(); + atom->map_set(); + } } // mark to-delete atoms @@ -3644,10 +3668,11 @@ void FixBondReact::update_everything() } /* ---------------------------------------------------------------------- -insert created atoms +setup for inserting created atoms +atoms for all rxns are actually created all at once in update_everything ------------------------------------------------------------------------- */ -int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) +int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) { // inserting atoms based off fix_deposit->pre_exchange int flag; @@ -3675,14 +3700,9 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) tagint *molecule = atom->molecule; int nlocal = atom->nlocal; - tagint maxtag_all,maxmol_all; - tagint max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - - max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]); - MPI_Allreduce(&max,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); + tagint maxmol_all; + for (int i = 0; i < nlocal; i++) maxmol_all = MAX(maxmol_all,molecule[i]); + MPI_Allreduce(MPI_IN_PLACE,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); int dimension = domain->dimension; @@ -3776,6 +3796,7 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) break; } } + // !! need to add check against soon-to-added atoms if (abortflag) break; } } @@ -3787,12 +3808,6 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } } - // clear ghost count and any ghost bonus data internal to AtomVec - // same logic as beginning of Comm::exchange() - // do it now b/c inserting atoms will overwrite ghost atoms - atom->nghost = 0; - atom->avec->clear_bonus(); - // check if new atoms are in my sub-box or above it if I am highest proc // if so, add atom to my list via create_atom() // initialize additional info about the atoms @@ -3835,40 +3850,46 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } int root = 0; + addatomtag++; if (flag) { + struct AddAtom myaddatom; root = comm->me; - atom->avec->create_atom(twomol->type[m],coords[m]); - int n = atom->nlocal - 1; - atom->tag[n] = maxtag_all + add_count; + myaddatom.type = twomol->type[m]; + myaddatom.x[0] = coords[m][0]; + myaddatom.x[1] = coords[m][1]; + myaddatom.x[2] = coords[m][2]; + myaddatom.tag = addatomtag; // locally update mega_glove - my_update_mega_glove[preID][iupdate] = atom->tag[n]; + my_update_mega_glove[preID][iupdate] = myaddatom.tag; + // could do better job choosing mol ID for added atoms if (atom->molecule_flag) { if (twomol->moleculeflag) { - atom->molecule[n] = maxmol_all + twomol->molecule[m]; + myaddatom.molecule = maxmol_all + twomol->molecule[m]; } else { - atom->molecule[n] = maxmol_all + 1; + myaddatom.molecule = maxmol_all + 1; } } - atom->mask[n] = 1 | groupbit; - atom->image[n] = imageflags[m]; + myaddatom.mask = 1 | groupbit; + myaddatom.image = imageflags[m]; // guess a somewhat reasonable initial velocity based on reaction site // further control is possible using bond_react_MASTER_group // compute |velocity| corresponding to a given temperature t, using specific atom's mass - double mymass = atom->rmass ? atom->rmass[n] : atom->mass[twomol->type[m]]; - double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / mymass); - v[n][0] = random[rxnID]->uniform(); - v[n][1] = random[rxnID]->uniform(); - v[n][2] = random[rxnID]->uniform(); - double vnorm = sqrt(v[n][0]*v[n][0] + v[n][1]*v[n][1] + v[n][2]*v[n][2]); - v[n][0] = v[n][0]/vnorm*vtnorm; - v[n][1] = v[n][1]/vnorm*vtnorm; - v[n][2] = v[n][2]/vnorm*vtnorm; - modify->create_attribute(n); + myaddatom.rmass = atom->rmass ? twomol->rmass[m] : atom->mass[twomol->type[m]]; + double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / myaddatom.rmass); + double myv[3]; + myv[0] = random[rxnID]->uniform(); + myv[1] = random[rxnID]->uniform(); + myv[2] = random[rxnID]->uniform(); + double vnorm = sqrt(myv[0]*myv[0] + myv[1]*myv[1] + myv[2]*myv[2]); + myaddatom.v[0] = myv[0]/vnorm*vtnorm; + myaddatom.v[1] = myv[1]/vnorm*vtnorm; + myaddatom.v[2] = myv[2]/vnorm*vtnorm; + addatoms.push_back(myaddatom); } // globally update mega_glove and equivalences MPI_Allreduce(MPI_IN_PLACE,&root,1,MPI_INT,MPI_SUM,world); @@ -3881,12 +3902,11 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } // reset global natoms here - // reset atom map elsewhere, after all calls to 'insert_atoms' + // reset atom map elsewhere, after all calls to 'insert_atoms_setup' atom->natoms += add_count; if (atom->natoms < 0) error->all(FLERR,"Too many total atoms"); - maxtag_all += add_count; - if (maxtag_all >= MAXTAGINT) + if (addatomtag >= MAXTAGINT) error->all(FLERR,"New atom IDs exceed maximum allowed ID"); // atom creation successful memory->destroy(coords); diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index d79588c6dd..6267d20076 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -216,7 +216,7 @@ class FixBondReact : public Fix { void glove_ghostcheck(); void ghost_glovecast(); void update_everything(); - int insert_atoms(tagint **, int); + int insert_atoms_setup(tagint **, int); void unlimit_bond(); // removes atoms from stabilization, and other post-reaction every-step operations void dedup_mega_gloves(int); //dedup global mega_glove void write_restart(FILE *) override; @@ -246,6 +246,15 @@ class FixBondReact : public Fix { std::map, int> atoms2bond; // maps atom pair to index of local bond array std::vector> constraints; + tagint addatomtag; + struct AddAtom { + tagint tag, molecule; + int type, mask; + imageint image; + double rmass, x[3], v[3]; + }; + std::vector addatoms; + // DEBUG void print_bb(); From e94d32e7d3e1d854e76c10159e90e5e95f2f61e1 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 14:19:17 -0400 Subject: [PATCH 60/90] clean up tiny_nylon example --- .../tiny_nylon/in.tiny_nylon.stabilized | 1 + ...tiny_nylon.stabilized_variable_probability | 2 +- .../tiny_nylon/in.tiny_nylon.unstabilized | 2 +- .../rxn1_stp1_reacted.molecule_template | 21 - .../rxn1_stp2_reacted.molecule_template | 30 +- .../reaction/tiny_nylon/tiny_nylon.data | 1263 ++++++++--------- 6 files changed, 605 insertions(+), 714 deletions(-) diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 60d33aa351..4998ea7d9d 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -44,6 +44,7 @@ thermo 50 fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes fix 1 statted_grp_REACT nvt temp 300 300 100 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index 770f4fc3b1..4b268cf0d9 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -47,7 +47,7 @@ thermo 50 fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes fix 1 statted_grp_REACT nvt temp 300 300 100 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index 4ade3f8b99..3ecf552174 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -44,7 +44,7 @@ thermo 50 fix myrxns all bond/react stabilization no & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes fix 1 all nve/limit .03 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template index 40f3aa8276..594775b39c 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template @@ -48,27 +48,6 @@ Types 17 hc 18 hc -Charges - - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.000000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 0.000000 - 16 0.000000 - 17 0.000000 - 18 0.000000 - Molecules 1 1 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template index 2e91261468..7e1a350d16 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template @@ -44,21 +44,21 @@ Types Charges - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.410000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 -0.820000 - 13 0.000000 - 14 0.000000 - 15 0.410000 + 1 -0.60533 + 2 -0.01149 + 3 -0.76306 + 4 0.38 + 5 0.29346 + 6 0.18360 + 7 0.15396 + 8 -0.72636 + 9 -0.27437 + 10 0.40603 + 11 -0.65530 + 12 -0.76 + 13 0.21423 + 14 0.18949 + 15 0.38 Molecules diff --git a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data index ee8e397956..73c776c430 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data +++ b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data @@ -1,15 +1,15 @@ -this is LAMMPS data file containing two nylon monomers +LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real 44 atoms 11 atom types 42 bonds -15 bond types +13 bond types 74 angles -29 angle types +26 angle types 100 dihedrals -36 dihedral types -44 impropers -13 improper types +33 dihedral types +16 impropers +5 improper types -25 25 xlo xhi -25 25 ylo yhi @@ -17,15 +17,15 @@ this is LAMMPS data file containing two nylon monomers Atom Type Labels -1 c2 -2 c_1 -3 o -4 hc -5 ho -6 o_1 -7 na -8 hn -9 n +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n 10 hw 11 o* @@ -37,102 +37,86 @@ Bond Type Labels 4 c2-c_1 5 c_1-o_1 6 o-ho -7 c2-c2-repeat -8 c2-hc-repeat -9 na-c2 -10 na-hn -11 n-c2 -12 n-hn -13 n-c_1 -14 c2-na -15 hw-o* +7 na-c2 +8 na-hn +9 n-c2 +10 n-hn +11 n-c_1 +12 c2-na +13 hw-o* Angle Type Labels -1 hc-c2-hc -2 c2-c2-hc -3 c2-c2-c2 -4 c2-c_1-o_1 -5 o-c_1-o_1 -6 c2-c_1-o -7 c_1-o-ho -8 c2-c2-c_1 -9 c_1-c2-hc -10 c2-c2-hc-repeat -11 c2-c2-c2-repeat -12 hc-c2-hc-repeat -13 c2-c2-na -14 na-c2-hc -15 c2-na-hn -16 hn-na-hn -17 c2-n-hn -18 c2-n-c_1 -19 hn-n-hn -20 hn-n-c_1 -21 n-c2-c2 -22 n-c2-hc -23 hc-c2-c_1 -24 n-c_1-c2 -25 o_1-c_1-o -26 n-c_1-o_1 -27 n-c_1-o -28 na-c2-c2 -29 hw-o*-hw +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-na +11 na-c2-hc +12 c2-na-hn +13 hn-na-hn +14 c2-n-hn +15 c2-n-c_1 +16 hn-n-hn +17 hn-n-c_1 +18 n-c2-c2 +19 n-c2-hc +20 hc-c2-c_1 +21 n-c_1-c2 +22 o_1-c_1-o +23 n-c_1-o_1 +24 n-c_1-o +25 na-c2-c2 +26 hw-o*-hw Dihedral Type Labels -1 c_1-c2-c2-hc -2 hc-c2-c2-hc -3 c2-c2-c2-c_1 -4 c2-c2-c2-hc -5 c2-c2-c2-c2 -6 c2-c_1-o-ho -7 o_1-c_1-o-ho -8 c2-c2-c_1-o -9 hc-c2-c_1-o +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o 10 c2-c2-c_1-o_1 11 hc-c2-c_1-o_1 12 na-c2-c2-hc -13 hc-c2-c2-hc-repeat -14 c2-c2-c2-na -15 c2-c2-c2-hc-repeat -16 c2-c2-c2-c2-repeat -17 c2-c2-na-hn -18 hn-na-c2-hc -19 hn-n-c2-c2 -20 hn-n-c2-hc -21 c_1-n-c2-c2 -22 c_1-n-c2-hc -23 c2-n-c_1-c2 -24 c2-n-c_1-o_1 -25 c2-n-c_1-o -26 hn-n-c_1-c2 -27 hn-n-c_1-o_1 -28 hn-n-c_1-o -29 n-c2-c2-c2 -30 n-c2-c2-hc -31 c2-c2-c_1-n -32 hc-c2-c_1-n -33 n-c_1-o-ho -34 hn-na-c2-c2 -35 hc-c2-na-hn -36 na-c2-c2-c2 +13 c2-c2-c2-na +14 c2-c2-na-hn +15 hn-na-c2-hc +16 hn-n-c2-c2 +17 hn-n-c2-hc +18 c_1-n-c2-c2 +19 c_1-n-c2-hc +20 c2-n-c_1-c2 +21 c2-n-c_1-o_1 +22 c2-n-c_1-o +23 hn-n-c_1-c2 +24 hn-n-c_1-o_1 +25 hn-n-c_1-o +26 n-c2-c2-c2 +27 n-c2-c2-hc +28 c2-c2-c_1-n +29 hc-c2-c_1-n +30 n-c_1-o-ho +31 hn-na-c2-c2 +32 hc-c2-na-hn +33 na-c2-c2-c2 Improper Type Labels -1 c2-c_1-o-o_1 -2 c2-na-hn-hn -3 c2-c_1-o_1-o -4 c2-n-hn-c_1 -5 zero5 -6 zero6 -7 zero7 -8 zero8 -9 zero9 -10 zero10 -11 zero11 -12 zero12 -13 n-c_1-c2-o_1 +1 c2-c_1-o-o_1 +2 c2-na-hn-hn +3 c2-c_1-o_1-o +4 c2-n-hn-c_1 +5 n-c_1-c2-o_1 Masses @@ -148,7 +132,7 @@ Masses 10 1.00797 11 15.9994 -Pair Coeffs # lj/class2/coul/cut +Pair Coeffs # lj/class2/coul/long 1 0.054 4.01 2 0.12 3.81 @@ -170,15 +154,13 @@ Bond Coeffs # class2 4 1.5202 253.707 -423.037 396.9 5 1.202 851.14 -1918.49 2160.77 6 0.965 532.506 -1282.9 2004.77 -7 1.53 299.67 -501.77 679.81 -8 1.101 345 -691.89 844.6 -9 1.457 365.805 -699.637 998.484 -10 1.006 466.74 -1073.6 1251.11 -11 1.452 327.166 -547.899 526.5 -12 1.01 462.75 -1053.63 1545.76 -13 1.416 359.159 -558.473 1146.38 -14 1.457 365.805 -699.637 998.484 -15 0.97 563.28 -1428.22 1902.12 +7 1.457 365.805 -699.637 998.484 +8 1.006 466.74 -1073.6 1251.11 +9 1.452 327.166 -547.899 526.5 +10 1.01 462.75 -1053.63 1545.76 +11 1.416 359.159 -558.473 1146.38 +12 1.457 365.805 -699.637 998.484 +13 0.97 563.28 -1428.22 1902.12 Angle Coeffs # class2 @@ -191,26 +173,23 @@ Angle Coeffs # class2 7 111.254 53.5303 -11.8454 -11.5405 8 108.53 51.9747 -9.4851 -10.9985 9 107.734 40.6099 -28.8121 0 -10 110.77 41.453 -10.604 5.129 -11 112.67 39.516 -7.443 -9.5583 -12 107.66 39.641 -12.921 -2.4318 -13 111.91 60.7147 -13.3366 -13.0785 -14 110.62 51.3137 -6.7198 -2.6003 -15 110.954 50.8652 -4.4522 -10.0298 -16 107.067 45.252 -7.5558 -9.512 -17 113.868 45.9271 -20.0824 0 -18 111.037 31.8958 -6.6942 -6.837 -19 116.94 37.5749 -8.6676 0 -20 117.961 37.4964 -8.1837 0 -21 114.302 42.6589 -10.5464 -9.3243 -22 108.937 57.401 2.9374 0 -23 107.734 40.6099 -28.8121 0 -24 116.926 39.4193 -10.9945 -8.7733 -25 118.986 98.6813 -22.2485 10.3673 -26 125.542 92.572 -34.48 -11.1871 -27 125.542 92.572 -34.48 -11.1871 -28 111.91 60.7147 -13.3366 -13.0785 -29 103.7 49.84 -11.6 -8 +10 111.91 60.7147 -13.3366 -13.0785 +11 110.62 51.3137 -6.7198 -2.6003 +12 110.954 50.8652 -4.4522 -10.0298 +13 107.067 45.252 -7.5558 -9.512 +14 113.868 45.9271 -20.0824 0 +15 111.037 31.8958 -6.6942 -6.837 +16 116.94 37.5749 -8.6676 0 +17 117.961 37.4964 -8.1837 0 +18 114.302 42.6589 -10.5464 -9.3243 +19 108.937 57.401 2.9374 0 +20 107.734 40.6099 -28.8121 0 +21 116.926 39.4193 -10.9945 -8.7733 +22 118.986 98.6813 -22.2485 10.3673 +23 125.542 92.572 -34.48 -11.1871 +24 125.542 92.572 -34.48 -11.1871 +25 111.91 60.7147 -13.3366 -13.0785 +26 103.7 49.84 -11.6 -8 BondBond Coeffs @@ -223,26 +202,23 @@ BondBond Coeffs 7 0 1.3649 0.965 8 5.4199 1.53 1.5202 9 0.7115 1.5202 1.101 -10 3.3872 1.53 1.101 -11 0 1.53 1.53 -12 5.3316 1.101 1.101 -13 4.6217 1.53 1.457 -14 12.426 1.457 1.101 -15 -6.4168 1.457 1.006 -16 -1.8749 1.006 1.006 -17 -3.471 1.452 1.01 -18 12.1186 1.452 1.416 -19 -0.5655 1.01 1.01 -20 -4.3126 1.01 1.416 -21 3.5446 1.452 1.53 -22 15.2994 1.452 1.101 -23 0.7115 1.101 1.5202 -24 0 1.416 1.5202 -25 0 1.202 1.3649 -26 138.495 1.416 1.202 -27 0 1.416 1.3649 -28 4.6217 1.457 1.53 -29 -9.5 0.97 0.97 +10 4.6217 1.53 1.457 +11 12.426 1.457 1.101 +12 -6.4168 1.457 1.006 +13 -1.8749 1.006 1.006 +14 -3.471 1.452 1.01 +15 12.1186 1.452 1.416 +16 -0.5655 1.01 1.01 +17 -4.3126 1.01 1.416 +18 3.5446 1.452 1.53 +19 15.2994 1.452 1.101 +20 0.7115 1.101 1.5202 +21 0 1.416 1.5202 +22 0 1.202 1.3649 +23 138.495 1.416 1.202 +24 0 1.416 1.3649 +25 4.6217 1.457 1.53 +26 -9.5 0.97 0.97 BondAngle Coeffs @@ -255,26 +231,23 @@ BondAngle Coeffs 7 0 0 1.3649 0.965 8 18.1678 15.8758 1.53 1.5202 9 12.4632 9.1765 1.5202 1.101 -10 20.754 11.421 1.53 1.101 -11 8.016 8.016 1.53 1.53 -12 18.103 18.103 1.101 1.101 -13 6.0876 16.5702 1.53 1.457 -14 42.4332 13.4582 1.457 1.101 -15 31.8096 20.5799 1.457 1.006 -16 28.0322 28.0322 1.006 1.006 -17 11.8828 5.9339 1.452 1.01 -18 3.7812 14.8633 1.452 1.416 -19 19.8125 19.8125 1.01 1.01 -20 10.8422 29.5743 1.01 1.416 -21 4.6031 -5.479 1.452 1.53 -22 34.8907 10.6917 1.452 1.101 -23 9.1765 12.4632 1.101 1.5202 -24 0 0 1.416 1.5202 -25 0 0 1.202 1.3649 -26 62.7124 52.4045 1.416 1.202 -27 0 0 1.416 1.3649 -28 16.5702 6.0876 1.457 1.53 -29 22.35 22.35 0.97 0.97 +10 6.0876 16.5702 1.53 1.457 +11 42.4332 13.4582 1.457 1.101 +12 31.8096 20.5799 1.457 1.006 +13 28.0322 28.0322 1.006 1.006 +14 11.8828 5.9339 1.452 1.01 +15 3.7812 14.8633 1.452 1.416 +16 19.8125 19.8125 1.01 1.01 +17 10.8422 29.5743 1.01 1.416 +18 4.6031 -5.479 1.452 1.53 +19 34.8907 10.6917 1.452 1.101 +20 9.1765 12.4632 1.101 1.5202 +21 0 0 1.416 1.5202 +22 0 0 1.202 1.3649 +23 62.7124 52.4045 1.416 1.202 +24 0 0 1.416 1.3649 +25 16.5702 6.0876 1.457 1.53 +26 22.35 22.35 0.97 0.97 Dihedral Coeffs # class2 @@ -290,30 +263,27 @@ Dihedral Coeffs # class2 10 0.0442 0 0.0292 0 0.0562 0 11 -0.1804 0 0.0012 0 0.0371 0 12 -0.2428 0 0.4065 0 -0.3079 0 -13 -0.1432 0 0.0617 0 -0.1083 0 -14 0.1764 0 0.1766 0 -0.5206 0 -15 0 0 0.0316 0 -0.1681 0 -16 0 0 0.0514 0 -0.143 0 -17 -1.1506 0 -0.6344 0 -0.1845 0 -18 -0.5187 0 -0.4837 0 -0.1692 0 -19 -0.0483 0 -0.0077 0 -0.0014 0 -20 -0.0148 0 -0.0791 0 -0.0148 0 -21 0.0143 0 -0.0132 0 0.0091 0 -22 0.0219 0 -0.026 0 0.0714 0 -23 -0.7532 0 2.7392 0 0.0907 0 -24 0.8297 0 3.7234 0 -0.0495 0 +13 0.1764 0 0.1766 0 -0.5206 0 +14 -1.1506 0 -0.6344 0 -0.1845 0 +15 -0.5187 0 -0.4837 0 -0.1692 0 +16 -0.0483 0 -0.0077 0 -0.0014 0 +17 -0.0148 0 -0.0791 0 -0.0148 0 +18 0.0143 0 -0.0132 0 0.0091 0 +19 0.0219 0 -0.026 0 0.0714 0 +20 -0.7532 0 2.7392 0 0.0907 0 +21 0.8297 0 3.7234 0 -0.0495 0 +22 0 0 0 0 0 0 +23 0 0 0 0 0 0 +24 -1.6938 0 2.7386 0 -0.336 0 25 0 0 0 0 0 0 -26 0 0 0 0 0 0 -27 -1.6938 0 2.7386 0 -0.336 0 -28 0 0 0 0 0 0 -29 0.0972 0 0.0722 0 -0.2581 0 -30 -0.0228 0 0.028 0 -0.1863 0 -31 0.1693 0 -0.009 0 -0.0687 0 -32 0.1693 0 -0.009 0 -0.0687 0 -33 0 0 0 0 0 0 -34 -1.1506 0 -0.6344 0 -0.1845 0 -35 -0.5187 0 -0.4837 0 -0.1692 0 -36 0.1764 0 0.1766 0 -0.5206 0 +26 0.0972 0 0.0722 0 -0.2581 0 +27 -0.0228 0 0.028 0 -0.1863 0 +28 0.1693 0 -0.009 0 -0.0687 0 +29 0.1693 0 -0.009 0 -0.0687 0 +30 0 0 0 0 0 0 +31 -1.1506 0 -0.6344 0 -0.1845 0 +32 -0.5187 0 -0.4837 0 -0.1692 0 +33 0.1764 0 0.1766 0 -0.5206 0 AngleAngleTorsion Coeffs @@ -329,30 +299,27 @@ AngleAngleTorsion Coeffs 10 -8.019 108.53 123.145 11 -15.3496 107.734 123.145 12 -15.7572 111.91 110.77 -13 -12.564 110.77 110.77 -14 -27.3953 112.67 111.91 -15 -16.164 112.67 110.77 -16 -22.045 112.67 112.67 -17 -7.5499 111.91 110.954 -18 -10.4258 110.62 110.954 -19 -4.6337 113.868 114.302 -20 -6.659 113.868 108.937 -21 -7.4314 111.037 114.302 -22 -8.1335 111.037 108.937 -23 -6.5335 111.037 116.926 -24 -15.5547 111.037 125.542 -25 0 111.037 0 -26 -1.3234 117.961 116.926 -27 -7.3186 117.961 125.542 -28 0 117.961 0 -29 -1.0631 114.302 112.67 -30 -12.7974 114.302 110.77 -31 -5.4514 108.53 116.926 -32 -12.2417 107.734 116.926 -33 0 0 111.254 -34 -7.5499 110.954 111.91 -35 -10.4258 110.954 110.62 -36 -27.3953 111.91 112.67 +13 -27.3953 112.67 111.91 +14 -7.5499 111.91 110.954 +15 -10.4258 110.62 110.954 +16 -4.6337 113.868 114.302 +17 -6.659 113.868 108.937 +18 -7.4314 111.037 114.302 +19 -8.1335 111.037 108.937 +20 -6.5335 111.037 116.926 +21 -15.5547 111.037 125.542 +22 0 111.037 0 +23 -1.3234 117.961 116.926 +24 -7.3186 117.961 125.542 +25 0 117.961 0 +26 -1.0631 114.302 112.67 +27 -12.7974 114.302 110.77 +28 -5.4514 108.53 116.926 +29 -12.2417 107.734 116.926 +30 0 0 111.254 +31 -7.5499 110.954 111.91 +32 -10.4258 110.954 110.62 +33 -27.3953 111.91 112.67 EndBondTorsion Coeffs @@ -368,30 +335,27 @@ EndBondTorsion Coeffs 10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202 12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101 -13 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -14 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 -15 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -16 -0.0732 0 0 -0.0732 0 0 1.53 1.53 -17 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 -18 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006 -19 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53 -20 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101 -21 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53 -22 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101 -23 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202 -24 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202 -25 0 0 0 0 0 0 1.452 1.3649 -26 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202 -27 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202 -28 0 0 0 0 0 0 1.01 1.3649 -29 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53 -30 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101 -31 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 -32 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 -33 0 0 0 0 0 0 1.416 0.965 -34 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 -35 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 -36 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 +13 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 +14 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 +15 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006 +16 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53 +17 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101 +18 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53 +19 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101 +20 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202 +21 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202 +22 0 0 0 0 0 0 1.452 1.3649 +23 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202 +24 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202 +25 0 0 0 0 0 0 1.01 1.3649 +26 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53 +27 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101 +28 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 +29 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 +30 0 0 0 0 0 0 1.416 0.965 +31 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 +32 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 +33 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 MiddleBondTorsion Coeffs @@ -407,30 +371,27 @@ MiddleBondTorsion Coeffs 10 0.3388 -0.1096 0.1219 1.5202 11 0.2359 0.9139 0.9594 1.5202 12 -10.4959 -0.7647 -0.0545 1.53 -13 -14.261 -0.5322 -0.4864 1.53 -14 -15.4174 -7.3055 -1.0749 1.53 -15 -14.879 -3.6581 -0.3138 1.53 -16 -17.787 -7.1877 0 1.53 -17 -2.2208 0.5479 -0.3527 1.457 -18 -3.4611 1.6996 -0.6007 1.457 -19 -3.5406 -3.3866 0.0352 1.452 -20 -1.1752 2.8058 0.8083 1.452 -21 -3.9501 -0.4002 -0.6798 1.452 -22 -0.6899 -2.2646 1.1579 1.452 +13 -15.4174 -7.3055 -1.0749 1.53 +14 -2.2208 0.5479 -0.3527 1.457 +15 -3.4611 1.6996 -0.6007 1.457 +16 -3.5406 -3.3866 0.0352 1.452 +17 -1.1752 2.8058 0.8083 1.452 +18 -3.9501 -0.4002 -0.6798 1.452 +19 -0.6899 -2.2646 1.1579 1.452 +20 0 0 0 1.416 +21 -8.8301 14.3079 -1.7716 1.416 +22 0 0 0 1.416 23 0 0 0 1.416 -24 -8.8301 14.3079 -1.7716 1.416 +24 -0.9084 6.1447 -0.4852 1.416 25 0 0 0 1.416 -26 0 0 0 1.416 -27 -0.9084 6.1447 -0.4852 1.416 -28 0 0 0 1.416 -29 -4.2324 -3.3023 -1.3244 1.53 -30 -4.1028 -0.5941 -0.047 1.53 -31 0 0 0 1.5202 -32 0 0 0 1.5202 -33 0 0 0 1.3649 -34 -2.2208 0.5479 -0.3527 1.457 -35 -3.4611 1.6996 -0.6007 1.457 -36 -15.4174 -7.3055 -1.0749 1.53 +26 -4.2324 -3.3023 -1.3244 1.53 +27 -4.1028 -0.5941 -0.047 1.53 +28 0 0 0 1.5202 +29 0 0 0 1.5202 +30 0 0 0 1.3649 +31 -2.2208 0.5479 -0.3527 1.457 +32 -3.4611 1.6996 -0.6007 1.457 +33 -15.4174 -7.3055 -1.0749 1.53 BondBond13 Coeffs @@ -446,30 +407,27 @@ BondBond13 Coeffs 10 0 1.53 1.202 11 0 1.101 1.202 12 0 1.457 1.101 -13 0 1.101 1.101 -14 0 1.53 1.457 -15 0 1.53 1.101 -16 0 1.53 1.53 -17 0 1.53 1.006 -18 0 1.101 1.006 -19 0 1.01 1.53 -20 0 1.01 1.101 -21 0 1.416 1.53 -22 0 1.416 1.101 -23 0 1.452 1.5202 -24 0 1.452 1.202 -25 0 1.452 1.3649 -26 0 1.01 1.5202 -27 0 1.01 1.202 -28 0 1.01 1.3649 -29 0 1.452 1.53 -30 0 1.452 1.101 -31 0 1.53 1.416 -32 0 1.101 1.416 -33 0 1.416 0.965 -34 0 1.006 1.53 -35 0 1.006 1.101 -36 0 1.457 1.53 +13 0 1.53 1.457 +14 0 1.53 1.006 +15 0 1.101 1.006 +16 0 1.01 1.53 +17 0 1.01 1.101 +18 0 1.416 1.53 +19 0 1.416 1.101 +20 0 1.452 1.5202 +21 0 1.452 1.202 +22 0 1.452 1.3649 +23 0 1.01 1.5202 +24 0 1.01 1.202 +25 0 1.01 1.3649 +26 0 1.452 1.53 +27 0 1.452 1.101 +28 0 1.53 1.416 +29 0 1.101 1.416 +30 0 1.416 0.965 +31 0 1.006 1.53 +32 0 1.006 1.101 +33 0 1.457 1.53 AngleTorsion Coeffs @@ -485,30 +443,27 @@ AngleTorsion Coeffs 10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145 12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77 -13 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -14 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 -15 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -16 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 -17 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 -18 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 -19 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 -20 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 -21 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 -22 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 -23 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 -24 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 -25 0 0 0 0 0 0 111.037 0 -26 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 -27 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 -28 0 0 0 0 0 0 117.961 0 -29 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 -30 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 -31 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 -32 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 -33 0 0 0 0 0 0 0 111.254 -34 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 -35 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 -36 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 +13 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 +14 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 +15 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 +16 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 +17 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 +18 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 +19 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 +20 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 +21 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 +22 0 0 0 0 0 0 111.037 0 +23 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 +24 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 +25 0 0 0 0 0 0 117.961 0 +26 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 +27 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 +28 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 +29 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 +30 0 0 0 0 0 0 0 111.254 +31 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 +32 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 +33 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 Improper Coeffs # class2 @@ -516,15 +471,7 @@ Improper Coeffs # class2 2 0 0 3 0 0 4 0 0 -5 0 0 -6 0 0 -7 0 0 -8 0 0 -9 0 0 -10 0 0 -11 0 0 -12 0 0 -13 24.3329 0 +5 24.3329 0 AngleAngle Coeffs @@ -532,378 +479,342 @@ AngleAngle Coeffs 2 0.2738 -0.4825 0.2738 110.77 107.66 110.77 3 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 4 2.0403 -1.8202 1.0827 108.53 107.734 110.77 -5 -3.3867 -3.4976 -3.3867 107.734 107.66 107.734 -6 0 0 0 110.954 107.067 110.954 -7 0.2738 -0.4825 0.2738 110.77 107.66 110.77 -8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 -9 -2.5301 0.5381 2.4286 111.91 110.62 110.77 -10 2.4321 -3.5496 2.4321 110.62 107.66 110.62 -11 0 0 0 123.145 118.985 0 -12 0 0 0 113.868 117.961 111.037 -13 0 0 0 116.926 123.145 125.542 +5 0 0 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43 42 44 Dihedrals -1 2 5 1 7 14 -2 2 5 1 7 15 -3 2 4 1 7 14 -4 2 4 1 7 15 -5 3 8 1 7 2 -6 4 8 1 7 14 -7 4 8 1 7 15 -8 2 5 1 8 16 -9 2 5 1 8 17 -10 2 4 1 8 16 -11 2 4 1 8 17 -12 5 7 1 8 9 -13 4 7 1 8 16 -14 4 7 1 8 17 -15 6 7 2 3 6 -16 7 11 2 3 6 -17 1 2 7 1 5 -18 1 2 7 1 4 -19 8 1 7 2 3 -20 9 14 7 2 3 -21 9 15 7 2 3 -22 10 1 7 2 11 -23 11 14 7 2 11 -24 11 15 7 2 11 -25 4 9 8 1 5 -26 4 9 8 1 4 -27 3 1 8 9 10 -28 4 1 8 9 18 -29 4 1 8 9 19 -30 2 16 8 9 18 -31 2 16 8 9 19 -32 2 17 8 9 18 -33 2 17 8 9 19 -34 1 10 9 8 16 -35 1 10 9 8 17 -36 10 8 9 10 12 -37 8 8 9 10 13 -38 11 18 9 10 12 -39 9 18 9 10 13 -40 11 19 9 10 12 -41 9 19 9 10 13 -42 6 9 10 13 20 -43 7 12 10 13 20 -44 13 27 21 22 29 -45 13 27 21 22 30 -46 13 28 21 22 29 -47 13 28 21 22 30 -48 14 39 21 22 23 -49 15 39 21 22 29 -50 15 39 21 22 30 -51 15 22 21 39 40 -52 15 22 21 39 41 -53 16 22 21 39 42 -54 13 27 21 39 40 -55 13 27 21 39 41 -56 13 28 21 39 40 -57 13 28 21 39 41 -58 12 23 22 21 27 -59 12 23 22 21 28 -60 17 21 22 23 31 -61 17 21 22 23 32 -62 18 29 22 23 31 -63 18 29 22 23 32 -64 18 30 22 23 31 -65 18 30 22 23 32 -66 17 26 25 24 33 -67 18 35 25 24 33 -68 18 36 25 24 33 -69 17 26 25 24 34 -70 18 35 25 24 34 -71 18 36 25 24 34 -72 12 24 25 26 37 -73 12 24 25 26 38 -74 13 35 25 26 37 -75 13 35 25 26 38 -76 13 36 25 26 37 -77 13 36 25 26 38 -78 14 42 26 25 24 -79 15 42 26 25 35 -80 15 42 26 25 36 -81 16 25 26 42 39 -82 15 25 26 42 43 -83 15 25 26 42 44 -84 13 37 26 42 43 -85 13 37 26 42 44 -86 13 38 26 42 43 -87 13 38 26 42 44 -88 15 42 39 21 27 -89 15 42 39 21 28 -90 16 21 39 42 26 -91 15 21 39 42 43 -92 15 21 39 42 44 -93 13 40 39 42 43 -94 13 40 39 42 44 -95 13 41 39 42 43 -96 13 41 39 42 44 -97 15 39 42 26 37 -98 15 39 42 26 38 -99 15 26 42 39 40 -100 15 26 42 39 41 +1 hc-c2-c2-hc 5 1 7 14 +2 hc-c2-c2-hc 5 1 7 15 +3 hc-c2-c2-hc 4 1 7 14 +4 hc-c2-c2-hc 4 1 7 15 +5 c2-c2-c2-c_1 8 1 7 2 +6 c2-c2-c2-hc 8 1 7 14 +7 c2-c2-c2-hc 8 1 7 15 +8 hc-c2-c2-hc 5 1 8 16 +9 hc-c2-c2-hc 5 1 8 17 +10 hc-c2-c2-hc 4 1 8 16 +11 hc-c2-c2-hc 4 1 8 17 +12 c2-c2-c2-c2 7 1 8 9 +13 c2-c2-c2-hc 7 1 8 16 +14 c2-c2-c2-hc 7 1 8 17 +15 c2-c_1-o-ho 7 2 3 6 +16 o_1-c_1-o-ho 11 2 3 6 +17 c_1-c2-c2-hc 2 7 1 5 +18 c_1-c2-c2-hc 2 7 1 4 +19 c2-c2-c_1-o 1 7 2 3 +20 hc-c2-c_1-o 14 7 2 3 +21 hc-c2-c_1-o 15 7 2 3 +22 c2-c2-c_1-o_1 1 7 2 11 +23 hc-c2-c_1-o_1 14 7 2 11 +24 hc-c2-c_1-o_1 15 7 2 11 +25 c2-c2-c2-hc 9 8 1 5 +26 c2-c2-c2-hc 9 8 1 4 +27 c2-c2-c2-c_1 1 8 9 10 +28 c2-c2-c2-hc 1 8 9 18 +29 c2-c2-c2-hc 1 8 9 19 +30 hc-c2-c2-hc 16 8 9 18 +31 hc-c2-c2-hc 16 8 9 19 +32 hc-c2-c2-hc 17 8 9 18 +33 hc-c2-c2-hc 17 8 9 19 +34 c_1-c2-c2-hc 10 9 8 16 +35 c_1-c2-c2-hc 10 9 8 17 +36 c2-c2-c_1-o_1 8 9 10 12 +37 c2-c2-c_1-o 8 9 10 13 +38 hc-c2-c_1-o_1 18 9 10 12 +39 hc-c2-c_1-o 18 9 10 13 +40 hc-c2-c_1-o_1 19 9 10 12 +41 hc-c2-c_1-o 19 9 10 13 +42 c2-c_1-o-ho 9 10 13 20 +43 o_1-c_1-o-ho 12 10 13 20 +44 hc-c2-c2-hc 27 21 22 29 +45 hc-c2-c2-hc 27 21 22 30 +46 hc-c2-c2-hc 28 21 22 29 +47 hc-c2-c2-hc 28 21 22 30 +48 c2-c2-c2-na 39 21 22 23 +49 c2-c2-c2-hc 39 21 22 29 +50 c2-c2-c2-hc 39 21 22 30 +51 c2-c2-c2-hc 22 21 39 40 +52 c2-c2-c2-hc 22 21 39 41 +53 c2-c2-c2-c2 22 21 39 42 +54 hc-c2-c2-hc 27 21 39 40 +55 hc-c2-c2-hc 27 21 39 41 +56 hc-c2-c2-hc 28 21 39 40 +57 hc-c2-c2-hc 28 21 39 41 +58 na-c2-c2-hc 23 22 21 27 +59 na-c2-c2-hc 23 22 21 28 +60 c2-c2-na-hn 21 22 23 31 +61 c2-c2-na-hn 21 22 23 32 +62 hn-na-c2-hc 29 22 23 31 +63 hn-na-c2-hc 29 22 23 32 +64 hn-na-c2-hc 30 22 23 31 +65 hn-na-c2-hc 30 22 23 32 +66 c2-c2-na-hn 26 25 24 33 +67 hn-na-c2-hc 35 25 24 33 +68 hn-na-c2-hc 36 25 24 33 +69 c2-c2-na-hn 26 25 24 34 +70 hn-na-c2-hc 35 25 24 34 +71 hn-na-c2-hc 36 25 24 34 +72 na-c2-c2-hc 24 25 26 37 +73 na-c2-c2-hc 24 25 26 38 +74 hc-c2-c2-hc 35 25 26 37 +75 hc-c2-c2-hc 35 25 26 38 +76 hc-c2-c2-hc 36 25 26 37 +77 hc-c2-c2-hc 36 25 26 38 +78 c2-c2-c2-na 42 26 25 24 +79 c2-c2-c2-hc 42 26 25 35 +80 c2-c2-c2-hc 42 26 25 36 +81 c2-c2-c2-c2 25 26 42 39 +82 c2-c2-c2-hc 25 26 42 43 +83 c2-c2-c2-hc 25 26 42 44 +84 hc-c2-c2-hc 37 26 42 43 +85 hc-c2-c2-hc 37 26 42 44 +86 hc-c2-c2-hc 38 26 42 43 +87 hc-c2-c2-hc 38 26 42 44 +88 c2-c2-c2-hc 42 39 21 27 +89 c2-c2-c2-hc 42 39 21 28 +90 c2-c2-c2-c2 21 39 42 26 +91 c2-c2-c2-hc 21 39 42 43 +92 c2-c2-c2-hc 21 39 42 44 +93 hc-c2-c2-hc 40 39 42 43 +94 hc-c2-c2-hc 40 39 42 44 +95 hc-c2-c2-hc 41 39 42 43 +96 hc-c2-c2-hc 41 39 42 44 +97 c2-c2-c2-hc 39 42 26 37 +98 c2-c2-c2-hc 39 42 26 38 +99 c2-c2-c2-hc 26 42 39 40 +100 c2-c2-c2-hc 26 42 39 41 Impropers -1 2 7 1 4 5 -2 2 8 1 4 5 -3 3 7 1 8 5 -4 3 7 1 8 4 -5 1 7 2 3 11 -6 4 1 7 2 14 -7 4 1 7 2 15 -8 2 1 7 14 15 -9 5 2 7 14 15 -10 3 1 8 9 16 -11 3 1 8 9 17 -12 2 1 8 16 17 -13 2 9 8 16 17 -14 4 8 9 10 18 -15 4 8 9 10 19 -16 2 8 9 18 19 -17 5 10 9 18 19 -18 1 9 10 13 12 -19 7 22 21 27 28 -20 8 22 21 39 27 -21 8 22 21 39 28 -22 7 39 21 28 27 -23 9 21 22 23 29 -24 9 21 22 23 30 -25 7 21 22 29 30 -26 10 23 22 29 30 -27 6 22 23 31 32 -28 6 25 24 33 34 -29 9 26 25 24 35 -30 9 26 25 24 36 -31 10 24 25 35 36 -32 7 26 25 35 36 -33 7 25 26 37 38 -34 8 25 26 42 37 -35 8 25 26 42 38 -36 7 42 26 38 37 -37 7 21 39 40 41 -38 8 21 39 42 40 -39 8 21 39 42 41 -40 7 42 39 41 40 -41 8 26 42 39 43 -42 8 26 42 39 44 -43 7 26 42 43 44 -44 7 39 42 43 44 +1 c2-na-hn-hn 7 1 4 5 +2 c2-na-hn-hn 8 1 4 5 +3 c2-c_1-o_1-o 7 1 8 5 +4 c2-c_1-o_1-o 7 1 8 4 +5 c2-c_1-o-o_1 7 2 3 11 +6 c2-n-hn-c_1 1 7 2 14 +7 c2-n-hn-c_1 1 7 2 15 +8 c2-na-hn-hn 1 7 14 15 +9 c2-c_1-o_1-o 1 8 9 16 +10 c2-c_1-o_1-o 1 8 9 17 +11 c2-na-hn-hn 1 8 16 17 +12 c2-na-hn-hn 9 8 16 17 +13 c2-n-hn-c_1 8 9 10 18 +14 c2-n-hn-c_1 8 9 10 19 +15 c2-na-hn-hn 8 9 18 19 +16 c2-c_1-o-o_1 9 10 13 12 From a1a72f741a0436cd7b45a7645faa3dc5318825e4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 14:54:51 -0400 Subject: [PATCH 61/90] update docs with recent paper --- doc/src/fix_bond_react.rst | 4 ++++ src/REACTION/fix_bond_react.cpp | 10 +++++++++- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index af3ee0fd48..08c2f5fb9d 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -785,3 +785,7 @@ reset_mol_ids = yes, custom_charges = no, molecule = off, modify_create = *fit a .. _Gissinger2020: **(Gissinger2020)** Gissinger, Jensen and Wise, Macromolecules, 53, 22, 9953-9961 (2020). + +.. _Gissinger2024: + +**(Gissinger2024)** Gissinger, Jensen and Wise, Computer Physics Communications, 304, 109287 (2024). diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 63781bfcdd..5a4f6bea7d 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -58,7 +58,7 @@ using namespace MathConst; static const char cite_fix_bond_react[] = "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, " - "doi:10.1021/acs.macromol.0c02012\n\n" + "doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287\n\n" "@Article{Gissinger17,\n" " author = {J. R. Gissinger and B. D. Jensen and K. E. Wise},\n" " title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations},\n" @@ -75,6 +75,14 @@ static const char cite_fix_bond_react[] = " volume = 53,\n" " number = 22,\n" " pages = {9953--9961}\n" + "}\n\n" + "@Article{Gissinger24,\n" + " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n" + " title = {Molecular Modeling of Reactive Systems with REACTER},\n" + " journal = {Computer Physics Communications},\n" + " year = 2024,\n" + " volume = 304,\n" + " number = 109287\n" "}\n\n"; static constexpr double BIG = 1.0e20; From 586e5db7578a52151d7705593e954a020a05b94f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 15:49:42 -0400 Subject: [PATCH 62/90] completely hide inactive atom size field instead of only disabling them --- tools/lammps-gui/imageviewer.cpp | 23 ++++++++++++++++++++++- 1 file changed, 22 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index b1c4207962..0b3c58abd3 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -170,7 +170,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge auto *valid = new QDoubleValidator(1.0e-10, 1.0e10, 10, asize); asize->setValidator(valid); asize->setObjectName("atomSize"); + asize->setToolTip("Set Atom size"); asize->setEnabled(false); + asize->hide(); settings.beginGroup("snapshot"); auto *xval = new QSpinBox; xval->setRange(100, 10000); @@ -260,6 +262,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge menuLayout->addWidget(renderstatus); menuLayout->addWidget(new QLabel(" Atom Size: ")); menuLayout->addWidget(asize); + // hide item initially + menuLayout->itemAt(2)->widget()->setObjectName("AtomLabel"); + menuLayout->itemAt(2)->widget()->hide(); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); @@ -579,15 +584,31 @@ void ImageViewer::createImage() auto *button = findChild("vdw"); if (button) button->setEnabled(true); auto *edit = findChild("atomSize"); - if (edit) edit->setEnabled(false); + if (edit) { + edit->setEnabled(false); + edit->hide(); + } + auto *label = findChild("AtomLabel"); + if (label) { + label->setEnabled(false); + label->hide(); + } + } else { adiams.clear(); auto *button = findChild("vdw"); if (button) button->setEnabled(false); + + auto *label = findChild("AtomLabel"); + if (label) { + label->setEnabled(true); + label->show(); + } auto *edit = findChild("atomSize"); if (edit) { if (!edit->isEnabled()) { edit->setEnabled(true); + edit->show(); // initialize with lattice spacing auto *xlattice = (const double *)lammps->extract_global("xlattice"); if (xlattice) atomSize = *xlattice; From cfcbad9e388068d6935846d40fa2bd3add0b49ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:07:22 -0400 Subject: [PATCH 63/90] back to 5 sigma --- tools/lammps-gui/chartviewer.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 4ea5449f3f..eb5444de8e 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -442,7 +442,7 @@ void ChartViewer::add_data(int step, double data) const double num = count - first; const double avg = ysum / num; const double avgsq = ysumsq / num; - if (fabs(data - avg) > (4.0 * sqrt(avgsq - (avg * avg)))) return; + if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return; } series->append(step, data); From d59d31b44508938963a58f9c78f319df95e990a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:14:36 -0400 Subject: [PATCH 64/90] remove accidental commit --- check-downloads.py | 18 ------------------ 1 file changed, 18 deletions(-) delete mode 100755 check-downloads.py diff --git a/check-downloads.py b/check-downloads.py deleted file mode 100755 index 57b4af6a19..0000000000 --- a/check-downloads.py +++ /dev/null @@ -1,18 +0,0 @@ -#!/usr/bin/env python3 - -import subprocess -import json - -try: - output = subprocess.run('gh api https://api.github.com/repos/lammps/lammps/releases', - shell=True, capture_output=True) -except subprocess.CalledProcessError as e: - print("API call failed with:", e.output) - -releases = json.loads(output.stdout) -print("Recent releases: ", len(releases)) -for rel in releases: - if len(rel['assets']) > 0: - print("Release: ", rel['name']) - for asset in rel['assets']: - print("Asset: %s Downloads: %d" % (asset['name'], asset['download_count'])) From 9e5e1af125728bf761a64f11d788a2c10fcb0552 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:25:42 -0400 Subject: [PATCH 65/90] update TODO list for LAMMPS-GUI --- tools/lammps-gui/TODO.md | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 2c190dc907..b36f0a4ce8 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -2,13 +2,21 @@ LAMMPS-GUI TODO list: # Short term goals (v1.x) -- figure out how widgets can be resized to fraction of available screen size. -- figure out stacking order of frames and whether it can be more flexible - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. +- add a "Filter data" checkbox to the "Charts" window to select whether data should be dropped. +- add a "Charts tab" to the preferences with the following (default) settings: + - default filter data yes/no + - default smooth parameters + - default plot colors + - enable "raw" or "smooth" or "both" +- add QLineEdit field to enter plot title - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences) including assigning colors to individual atom types. - Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. +- Add a "Diameters" dialog where diamaters can by specified by atom type +- figure out how widgets can be resized to fraction of available screen size. +- figure out stacking order of frames and whether it can be more flexible - implement indenting regions for (nested) loops? - implement data file manager GUI with the following features: From b8b103df283c5cfa9a240e3ca0dd3a6ad828f1e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:37:25 -0400 Subject: [PATCH 66/90] update version strings --- doc/lammps.1 | 4 ++-- src/version.h | 3 +-- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 00d8a4f61f..75581bd008 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "27 June 2024" "2024-06-27" +.TH LAMMPS "1" "29 August 2024" "2024-08-29" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 27 June 2024 +\- Molecular Dynamics Simulator. Version 29 August 2024 .SH SYNOPSIS .B lmp diff --git a/src/version.h b/src/version.h index af7e87b61f..7ef4ade45e 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "27 Jun 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "29 Aug 2024" From c68981c7fc141164f180da6335dc5c2eca93ff27 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:37:49 -0400 Subject: [PATCH 67/90] build LAMMPS-GUI flatpack from release branch of the official repo --- tools/lammps-gui/org.lammps.lammps-gui.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index 26f35531ce..548c4ce93e 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -108,5 +108,5 @@ modules: - -D BUILD_TOOLS=yes sources: - type: git - url: https://github.com/akohlmey/lammps.git - branch: collected-small-fixes + url: https://github.com/lammps/lammps.git + branch: release From fa373eb6852f96366de109bac7679d7fe9cea547 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:39:13 -0400 Subject: [PATCH 68/90] update pending version tags with planned release date --- doc/src/Build_settings.rst | 2 +- doc/src/Commands_removed.rst | 2 +- doc/src/Packages_details.rst | 2 +- doc/src/Run_options.rst | 2 +- doc/src/bond_rheo_shell.rst | 2 +- doc/src/compute_rheo_property_atom.rst | 2 +- doc/src/fix_meso_move.rst | 2 +- doc/src/fix_mvv_dpd.rst | 2 +- doc/src/fix_rheo.rst | 2 +- doc/src/fix_rheo_oxidation.rst | 2 +- doc/src/fix_rheo_pressure.rst | 2 +- doc/src/fix_rheo_thermal.rst | 2 +- doc/src/fix_rheo_viscosity.rst | 2 +- doc/src/fix_rigid_meso.rst | 2 +- doc/src/fix_shake.rst | 2 +- doc/src/fix_smd_integrate_tlsph.rst | 2 +- doc/src/fix_smd_integrate_ulsph.rst | 2 +- doc/src/geturl.rst | 2 +- doc/src/neigh_modify.rst | 2 +- doc/src/pair_rheo.rst | 2 +- doc/src/pair_rheo_solid.rst | 2 +- doc/src/variable.rst | 2 +- python/lammps/core.py | 4 ++-- src/library.cpp | 6 +++--- 24 files changed, 27 insertions(+), 27 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index dc79cc3ed9..9d31f6b431 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -492,7 +492,7 @@ during a run. Support for downloading files ----------------------------- -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The :doc:`geturl command ` command uses the `the libcurl library `_ to download files. This requires that diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index f902a61515..ea8b3d4b03 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -171,7 +171,7 @@ instructions to install i-PI from PyPI via pip are provided. LAMMPS shell ------------ -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 The LAMMPS shell has been removed from the LAMMPS distribution. Users are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 4483601a88..e87610fb31 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2642,7 +2642,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`B **Authors:** Joel T. Clemmer (Sandia National Labs), Thomas C. O'Connor (Carnegie Mellon University) -.. versionadded:: TBD +.. versionadded:: 29Aug2024 **Supporting info:** diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 86e8e47626..4f7021cd53 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -508,7 +508,7 @@ e.g. the *nfile* and *fileper* keywords. See the **-restart2info restartfile keyword ...** -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Write out some info about the restart file and and immediately exit. This is the same operation as if the following 2-line input script were diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst index 992917c104..090f5ab7aa 100644 --- a/doc/src/bond_rheo_shell.rst +++ b/doc/src/bond_rheo_shell.rst @@ -38,7 +38,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The *rheo/shell* bond style is designed to work with :doc:`fix rheo/oxidation ` which creates candidate diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst index f34b2225f5..2e905b97be 100644 --- a/doc/src/compute_rheo_property_atom.rst +++ b/doc/src/compute_rheo_property_atom.rst @@ -55,7 +55,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Define a computation that stores atom attributes specific to the RHEO package for each atom in the group. This is useful so that the values diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst index 64b451b7f1..d5e1bba446 100644 --- a/doc/src/fix_meso_move.rst +++ b/doc/src/fix_meso_move.rst @@ -247,7 +247,7 @@ defined by the :doc:`atom_style sph ` command. All particles in the group must be mesoscopic SPH/SDPD particles. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst index e64a162bf4..44883e92ad 100644 --- a/doc/src/fix_mvv_dpd.rst +++ b/doc/src/fix_mvv_dpd.rst @@ -97,7 +97,7 @@ These fixes are part of the DPD-MESO package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index 3c7f8449c7..2977662238 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -44,7 +44,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Perform time integration for RHEO particles, updating positions, velocities, and densities. For an overview of other features available in the RHEO package, diff --git a/doc/src/fix_rheo_oxidation.rst b/doc/src/fix_rheo_oxidation.rst index ba3ead3f1f..dc22ed304a 100644 --- a/doc/src/fix_rheo_oxidation.rst +++ b/doc/src/fix_rheo_oxidation.rst @@ -27,7 +27,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix dynamically creates bonds on the surface of fluids to represent physical processes such as oxidation. It is intended diff --git a/doc/src/fix_rheo_pressure.rst b/doc/src/fix_rheo_pressure.rst index 40d623ae07..2a714b298b 100644 --- a/doc/src/fix_rheo_pressure.rst +++ b/doc/src/fix_rheo_pressure.rst @@ -33,7 +33,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix defines a pressure equation of state for RHEO particles. One can define different equations of state for different atom types. An equation diff --git a/doc/src/fix_rheo_thermal.rst b/doc/src/fix_rheo_thermal.rst index cf245cbdca..214bc1db86 100644 --- a/doc/src/fix_rheo_thermal.rst +++ b/doc/src/fix_rheo_thermal.rst @@ -48,7 +48,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix performs time integration of temperature for atom style rheo/thermal. In addition, it defines multiple thermal properties of particles and handles diff --git a/doc/src/fix_rheo_viscosity.rst b/doc/src/fix_rheo_viscosity.rst index 5bc1b2a210..804059e6f8 100644 --- a/doc/src/fix_rheo_viscosity.rst +++ b/doc/src/fix_rheo_viscosity.rst @@ -38,7 +38,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix defines a viscosity for RHEO particles. One can define different viscosities for different atom types, but a viscosity must be specified for diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst index 3f734e3fef..6a9a85a865 100644 --- a/doc/src/fix_rigid_meso.rst +++ b/doc/src/fix_rigid_meso.rst @@ -353,7 +353,7 @@ defined by the :doc:`atom_style sph ` command. All particles in the group must be mesoscopic SPH/SDPD particles. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index 339d0fd68c..434415eecf 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -137,7 +137,7 @@ constrained (within a fudge factor of MASSDELTA specified in both bonds in the angle are constrained then the angle will also be constrained if its type is in the list. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 The types may be given as type labels *only* if there is no atom, bond, or angle type label named *b*, *a*, *t*, or *m* defined in the diff --git a/doc/src/fix_smd_integrate_tlsph.rst b/doc/src/fix_smd_integrate_tlsph.rst index 44d4bab3a5..fce4c057c3 100644 --- a/doc/src/fix_smd_integrate_tlsph.rst +++ b/doc/src/fix_smd_integrate_tlsph.rst @@ -53,7 +53,7 @@ Restrictions This fix is part of the MACHDYN package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_smd_integrate_ulsph.rst b/doc/src/fix_smd_integrate_ulsph.rst index 6b1e070763..60dfb06a0e 100644 --- a/doc/src/fix_smd_integrate_ulsph.rst +++ b/doc/src/fix_smd_integrate_ulsph.rst @@ -61,7 +61,7 @@ Restrictions This fix is part of the MACHDYN package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index 0ca0ce0cd3..acf1e21a3e 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -32,7 +32,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Download a file from an URL to the local disk. This is implemented with the `libcurl library `_ which supports a diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 753990c93f..bf87c8452c 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -159,7 +159,7 @@ sample scenarios where this is useful: * When one or more rigid bodies are specified, interactions within each body can be turned off to save needless computation. See the :doc:`fix rigid ` command for more details. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 Support for type labels was added. diff --git a/doc/src/pair_rheo.rst b/doc/src/pair_rheo.rst index 993ec3cee3..927d2f0266 100644 --- a/doc/src/pair_rheo.rst +++ b/doc/src/pair_rheo.rst @@ -31,7 +31,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Pair style *rheo* computes pressure and viscous forces between particles in the :doc:`rheo package `. If thermal evolution is turned diff --git a/doc/src/pair_rheo_solid.rst b/doc/src/pair_rheo_solid.rst index 0b1ed47fb8..f71cba7bdb 100644 --- a/doc/src/pair_rheo_solid.rst +++ b/doc/src/pair_rheo_solid.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Style *rheo/solid* is effectively a copy of pair style :doc:`bpm/spring ` except it only applies forces diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 330e44139e..1867532efa 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -1042,7 +1042,7 @@ label2type(), but returns 1 if the type label has been assigned, otherwise it returns 0. This function can be used to check if a particular type label already exists in the simulation. -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The is_timeout() function returns 1 when the :doc:`timer timeout ` has expired otherwise it returns 0. This function can be used diff --git a/python/lammps/core.py b/python/lammps/core.py index 4fcda37d5d..9e6329fe3c 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -941,7 +941,7 @@ class lammps(object): def extract_pair_dimension(self, name): """Retrieve pair style property dimensionality from LAMMPS - .. versionadded:: TBD + .. versionadded:: 29Aug2024 This is a wrapper around the :cpp:func:`lammps_extract_pair_dimension` function of the C-library interface. The list of supported keywords @@ -970,7 +970,7 @@ class lammps(object): def extract_pair(self, name): """Extract pair style data from LAMMPS. - .. versionadded:: TBD + .. versionadded:: 29Aug2024 This is a wrapper around the :cpp:func:`lammps_extract_pair` function of the C-library interface. Since there are no pointers in Python, this diff --git a/src/library.cpp b/src/library.cpp index 097cffd68a..324bfc5b9f 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1972,7 +1972,7 @@ void *lammps_extract_global(void *handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This function returns an integer that specified the dimensionality of the data that can be extracted from the current pair style with ``Pair::extract()``. @@ -2005,7 +2005,7 @@ int lammps_extract_pair_dimension(void * handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This function returns a pointer to data available from the current pair style with ``Pair::extract()``. The dimensionality of the returned @@ -5859,7 +5859,7 @@ int lammps_config_has_ffmpeg_support() { \verbatim embed:rst -.. versionadded::TBD +.. versionadded::29Aug2024 The LAMMPS :doc:`geturl command ` supports downloading files through using `the libcurl library `_. From 99153f20becaa00df9b9cf6e21c53e6761e64a4d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 21:55:19 -0400 Subject: [PATCH 69/90] refactor how reactions are skipped better treatment of allowing all possible reactions when using 'overlap' keyword of 'create_atoms' feature --- src/REACTION/fix_bond_react.cpp | 85 +++++++++++++++++++++------------ src/REACTION/fix_bond_react.h | 2 +- 2 files changed, 56 insertions(+), 31 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 5a4f6bea7d..b80231cf44 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -233,8 +233,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(reacted_mol,nreacts,"bond/react:reacted_mol"); memory->create(fraction,nreacts,"bond/react:fraction"); memory->create(max_rxn,nreacts,"bond/react:max_rxn"); - memory->create(nlocalskips,nreacts,"bond/react:nlocalskips"); - memory->create(nghostlyskips,nreacts,"bond/react:nghostlyskips"); + memory->create(nlocalkeep,nreacts,"bond/react:nlocalkeep"); + memory->create(nghostlykeep,nreacts,"bond/react:nghostlykeep"); memory->create(seed,nreacts,"bond/react:seed"); memory->create(limit_duration,nreacts,"bond/react:limit_duration"); memory->create(rate_limit,3,nreacts,"bond/react:rate_limit"); @@ -648,8 +648,8 @@ FixBondReact::~FixBondReact() memory->destroy(fraction); memory->destroy(seed); memory->destroy(max_rxn); - memory->destroy(nlocalskips); - memory->destroy(nghostlyskips); + memory->destroy(nlocalkeep); + memory->destroy(nghostlykeep); memory->destroy(limit_duration); memory->destroy(var_flag); memory->destroy(var_id); @@ -877,8 +877,8 @@ void FixBondReact::post_integrate() reaction_count[i] = 0; local_rxn_count[i] = 0; ghostly_rxn_count[i] = 0; - nlocalskips[i] = 0; - nghostlyskips[i] = 0; + nlocalkeep[i] = INT_MAX; + nghostlykeep[i] = INT_MAX; // update reaction probability if (var_flag[PROB][i]) fraction[i] = input->variable->compute_equal(var_id[PROB][i]); @@ -1429,10 +1429,13 @@ void FixBondReact::superimpose_algorithm() MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world); int rxnflag = 0; + int *delta_rxn; + memory->create(delta_rxn,nreacts,"bond/react:delta_rxn"); if (comm->me == 0) for (int i = 0; i < nreacts; i++) { - reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i]; - rxnflag += reaction_count[i] + ghostly_rxn_count[i]; + delta_rxn[i] = reaction_count[i] + ghostly_rxn_count[i]; + reaction_count_total[i] += delta_rxn[i]; + rxnflag += delta_rxn[i]; } MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world); @@ -1465,42 +1468,43 @@ void FixBondReact::superimpose_algorithm() if (overstep > 0) { // let's randomly choose rxns to skip, unbiasedly from local and ghostly int *local_rxncounts; - int *all_localskips; + int *all_localkeep; memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts"); - memory->create(all_localskips,nprocs,"bond/react:all_localskips"); + memory->create(all_localkeep,nprocs,"bond/react:all_localkeep"); MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world); if (comm->me == 0) { - int delta_rxn = reaction_count[i] + ghostly_rxn_count[i]; // when using variable input for rate_limit, rate_limit_overstep could be > delta_rxn (below) // we need to limit overstep to the number of reactions on this timestep // essentially skipping all reactions, would be more efficient to use a skip_all flag - if (overstep > delta_rxn) overstep = delta_rxn; + if (overstep > delta_rxn[i]) overstep = delta_rxn[i]; + int nkeep = delta_rxn[i] - overstep; int *rxn_by_proc; - memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc"); - for (int j = 0; j < delta_rxn; j++) + memory->create(rxn_by_proc,delta_rxn[i],"bond/react:rxn_by_proc"); + for (int j = 0; j < delta_rxn[i]; j++) rxn_by_proc[j] = -1; // corresponds to ghostly int itemp = 0; for (int j = 0; j < nprocs; j++) for (int k = 0; k < local_rxncounts[j]; k++) rxn_by_proc[itemp++] = j; - std::shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn], park_rng); + std::shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn[i]], park_rng); for (int j = 0; j < nprocs; j++) - all_localskips[j] = 0; - nghostlyskips[i] = 0; - for (int j = 0; j < overstep; j++) { - if (rxn_by_proc[j] == -1) nghostlyskips[i]++; - else all_localskips[rxn_by_proc[j]]++; + all_localkeep[j] = 0; + nghostlykeep[i] = 0; + for (int j = 0; j < nkeep; j++) { + if (rxn_by_proc[j] == -1) nghostlykeep[i]++; + else all_localkeep[rxn_by_proc[j]]++; } memory->destroy(rxn_by_proc); reaction_count_total[i] -= overstep; } - MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world); - MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world); + MPI_Scatter(&all_localkeep[0],1,MPI_INT,&nlocalkeep[i],1,MPI_INT,0,world); + MPI_Bcast(&nghostlykeep[i],1,MPI_INT,0,world); memory->destroy(local_rxncounts); - memory->destroy(all_localskips); + memory->destroy(all_localkeep); } } MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world); + memory->destroy(delta_rxn); // this updates topology next step next_reneighbor = update->ntimestep; @@ -3036,14 +3040,14 @@ void FixBondReact::update_everything() for (int pass = 0; pass < 2; pass++) { update_num_mega = 0; - int *iskip = new int[nreacts]; - for (int i = 0; i < nreacts; i++) iskip[i] = 0; + int *noccur = new int[nreacts]; + for (int i = 0; i < nreacts; i++) noccur[i] = 0; if (pass == 0) { for (int i = 0; i < local_num_mega; i++) { rxnID = (int) local_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N // wait, this check needs to be after add atoms, because they can also be 'skipped' due to overlap - if (iskip[rxnID]++ < nlocalskips[rxnID]) continue; + if (noccur[rxnID] >= nlocalkeep[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below update_mega_glove[0][update_num_mega] = (tagint) local_mega_glove[0][i]; @@ -3061,6 +3065,7 @@ void FixBondReact::update_everything() continue; } } + noccur[rxnID]++; if (rescale_charges_flag[rxnID]) sim_total_charges[update_num_mega] = local_mega_glove[1][i]; update_num_mega++; @@ -3069,7 +3074,7 @@ void FixBondReact::update_everything() for (int i = 0; i < global_megasize; i++) { rxnID = (int) global_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N - if (iskip[rxnID]++ < nghostlyskips[rxnID]) continue; + if (noccur[rxnID] >= nghostlykeep[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below update_mega_glove[0][update_num_mega] = (tagint) global_mega_glove[0][i]; @@ -3089,12 +3094,13 @@ void FixBondReact::update_everything() continue; } } + noccur[rxnID]++; if (rescale_charges_flag[rxnID]) sim_total_charges[update_num_mega] = global_mega_glove[1][i]; update_num_mega++; } } - delete [] iskip; + delete [] noccur; if (update_num_mega == 0) continue; @@ -3804,10 +3810,29 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) break; } } - // !! need to add check against soon-to-added atoms if (abortflag) break; } } + // also check against previous to-be-added atoms + if (!abortflag) { + for (auto & myaddatom : addatoms) { + for (int m = 0; m < twomol->natoms; m++) { + if (create_atoms[m][rxnID] == 1) { + delx = coords[m][0] - myaddatom.x[0]; + dely = coords[m][1] - myaddatom.x[1]; + delz = coords[m][2] - myaddatom.x[2]; + domain->minimum_image(delx,dely,delz); + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < overlapsq[rxnID]) { + abortflag = 1; + break; + } + } + } + if (abortflag) break; + } + } + MPI_Allreduce(MPI_IN_PLACE,&abortflag,1,MPI_INT,MPI_MAX,world); if (abortflag) { memory->destroy(coords); @@ -3872,7 +3897,7 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) // locally update mega_glove my_update_mega_glove[preID][iupdate] = myaddatom.tag; - // could do better job choosing mol ID for added atoms + // !! could do better job choosing mol ID for added atoms if (atom->molecule_flag) { if (twomol->moleculeflag) { myaddatom.molecule = maxmol_all + twomol->molecule[m]; diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index 6267d20076..c3a92d91a0 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -63,7 +63,7 @@ class FixBondReact : public Fix { int *iatomtype, *jatomtype; int *seed; double **cutsq, *fraction; - int *max_rxn, *nlocalskips, *nghostlyskips; + int *max_rxn, *nlocalkeep, *nghostlykeep; tagint lastcheck; int stabilization_flag; int reset_mol_ids_flag; From d9a2fd9f3601ff2590ab61a7ef8ebfd19ab2e939 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 23 Aug 2024 14:49:47 -0600 Subject: [PATCH 70/90] kokkos: move #endif to correct location --- src/KOKKOS/fft3d_kokkos.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 202d46e788..9d5347f173 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -43,7 +43,6 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int #if defined(LMP_KOKKOS_GPU) int ngpus = lmp->kokkos->ngpus; ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; -#endif #if defined(FFT_KOKKOS_MKL) if (ngpus > 0 && execution_space == Device) @@ -69,6 +68,8 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int if (stack_size < 2048) cudaDeviceSetLimit(cudaLimitStackSize,2048); #endif +#endif + #endif plan = fft_3d_create_plan_kokkos(comm,nfast,nmid,nslow, From ac90dca5a1661a92c8632988f6067f8612878873 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Aug 2024 11:38:26 -0400 Subject: [PATCH 71/90] whitespace --- doc/src/compute_temp.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index 4c7a46b822..2638a1ae11 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -59,7 +59,7 @@ factor, these tensor components are twice those of the traditional kinetic energy tensor. The six components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. - + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. From 2ebe1f019fb370251e4c932dd1d06ba7c4d705a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Aug 2024 21:14:44 -0400 Subject: [PATCH 72/90] avoid uninitialized data access in case there are no atoms owned by a process --- src/REACTION/fix_bond_react.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index b80231cf44..8ed21ce2ba 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3714,7 +3714,7 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) tagint *molecule = atom->molecule; int nlocal = atom->nlocal; - tagint maxmol_all; + tagint maxmol_all = 0;; for (int i = 0; i < nlocal; i++) maxmol_all = MAX(maxmol_all,molecule[i]); MPI_Allreduce(MPI_IN_PLACE,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); From 5fbdf155e5ab725a82dc8cdf4cb6c9d907c991fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 08:57:42 -0400 Subject: [PATCH 73/90] remove unused variables --- src/REACTION/fix_bond_react.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 8ed21ce2ba..1e4ae33ee6 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3693,7 +3693,6 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) imageint *imageflags; double **coords,lamda[3],rotmat[3][3]; double *newcoord; - double **v = atom->v; double t,delx,dely,delz,rsq; memory->create(coords,twomol->natoms,3,"bond/react:coords"); @@ -3709,7 +3708,6 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) } // find current max atom and molecule IDs - tagint *tag = atom->tag; double **x = atom->x; tagint *molecule = atom->molecule; int nlocal = atom->nlocal; From d8b9679b8702940b22c5f7e48640af6cc5a2c470 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 10:10:29 -0400 Subject: [PATCH 74/90] fix cut-n-paste issue --- tools/lammps-gui/lammpswrapper.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp index ed2bde1c9f..70d271f547 100644 --- a/tools/lammps-gui/lammpswrapper.cpp +++ b/tools/lammps-gui/lammpswrapper.cpp @@ -115,7 +115,7 @@ double LammpsWrapper::extract_variable(const char *keyword) } double val = *((double *)ptr); #if defined(LAMMPS_GUI_USE_PLUGIN) - ptr = ((liblammpsplugin_t *)plugin_handle)->free(ptr); + ((liblammpsplugin_t *)plugin_handle)->free(ptr); #else lammps_free(ptr); #endif From 83aab0f425f3988b49ec3eea40fdb2be3e952601 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 10:40:24 -0400 Subject: [PATCH 75/90] add option to set plugin path from the command line --- tools/lammps-gui/main.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 736a37d58b..abd5f6d099 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -17,6 +17,9 @@ #include #include #include +#include +#include +#include #include #include @@ -40,11 +43,27 @@ int main(int argc, char *argv[]) "\nA graphical editor for LAMMPS input files with syntax highlighting and\n" "auto-completion that can run LAMMPS directly. It has built-in capabilities\n" "for monitoring, visualization, plotting, and capturing console output."); +#if defined(LAMMPS_GUI_USE_PLUGIN) + QCommandLineOption plugindir(QStringList() << "p" + << "pluginpath", + "Path to LAMMPS shared library", "path"); + parser.addOption(plugindir); +#endif + parser.addHelpOption(); parser.addVersionOption(); parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); parser.process(app); // this removes known arguments +#if defined(LAMMPS_GUI_USE_PLUGIN) + if (parser.isSet(plugindir)) { + QString pluginpath = parser.value(plugindir); + QSettings settings; + settings.setValue("plugin_path", pluginpath); + settings.sync(); + } +#endif + const char *infile = nullptr; if (argc > 1) infile = argv[1]; LammpsGui w(nullptr, infile); From 4060de6a9cd6a70f32f58b98a9d0b7be17075d6d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 14:27:39 -0400 Subject: [PATCH 76/90] make handling of plugin path and recent files more consistent --- tools/lammps-gui/lammpsgui.cpp | 28 +++++++++++++++------------- tools/lammps-gui/lammpsgui.h | 4 ++-- tools/lammps-gui/main.cpp | 17 ++++++++++------- 3 files changed, 27 insertions(+), 22 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d75f97da7a..e695d44c56 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -69,7 +69,7 @@ static const QString blank(" "); static constexpr int BUFLEN = 256; -LammpsGui::LammpsGui(QWidget *parent, const char *filename) : +LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr), status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr), slideshow(nullptr), logupdater(nullptr), dirstatus(nullptr), progress(nullptr), @@ -98,21 +98,21 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : #if defined(LAMMPS_GUI_USE_PLUGIN) plugin_path.clear(); - std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString(); - for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib", + QString deffile = settings.value("plugin_path", "liblammps.so").toString(); + for (const char *libfile : {deffile.toStdString().c_str(), "./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) { if (lammps.load_lib(libfile)) { - auto canonical = QFileInfo(libfile).canonicalFilePath(); - plugin_path = canonical.toStdString(); - settings.setValue("plugin_path", canonical); + plugin_path = QFileInfo(libfile).canonicalFilePath(); + settings.setValue("plugin_path", plugin_path); break; } } - if (plugin_path.empty()) { + if (plugin_path.isEmpty()) { // none of the plugin paths could load, remove key settings.remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file"); + QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file.\n" + "Use -p command line flag to specify a path to the library."); exit(1); } #endif @@ -281,7 +281,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : dirstatus->show(); ui->statusbar->addWidget(progress); - if (filename) { + if (filename.size() > 0) { open_file(filename); } else { setWindowTitle("LAMMPS-GUI - Editor - *unknown*"); @@ -505,7 +505,8 @@ void LammpsGui::start_exe() void LammpsGui::update_recents(const QString &filename) { QSettings settings; - recent = settings.value("recent").value>(); + if (settings.contains("recent")) + recent = settings.value("recent").value>(); for (int i = 0; i < recent.size(); ++i) { QFileInfo fi(recent[i]); @@ -517,7 +518,8 @@ void LammpsGui::update_recents(const QString &filename) if (!filename.isEmpty() && !recent.contains(filename)) recent.prepend(filename); if (recent.size() > 5) recent.removeLast(); - settings.setValue("recent", QVariant::fromValue(recent)); + if (recent.size() > 0) settings.setValue("recent", QVariant::fromValue(recent)); + else settings.remove("recent"); ui->action_1->setVisible(false); if ((recent.size() > 0) && !recent[0].isEmpty()) { @@ -1438,9 +1440,9 @@ void LammpsGui::about() version += " using dark theme\n"; if (lammps.has_plugin()) { version += "LAMMPS library loaded as plugin"; - if (!plugin_path.empty()) { + if (!plugin_path.isEmpty()) { version += " from file "; - version += plugin_path; + version += plugin_path.toStdString(); } } else { version += "LAMMPS library linked to executable"; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 9185b7a535..a269e1a384 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -68,7 +68,7 @@ class LammpsGui : public QMainWindow { friend class Tutorial2Wizard; public: - LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); + LammpsGui(QWidget *parent = nullptr, const QString &filename = QString()); ~LammpsGui() override; protected: @@ -172,7 +172,7 @@ private: LammpsWrapper lammps; LammpsRunner *runner; QString docver; - std::string plugin_path; + QString plugin_path; bool is_running; int run_counter; std::vector lammps_args; diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index abd5f6d099..badee254f1 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -53,19 +53,22 @@ int main(int argc, char *argv[]) parser.addHelpOption(); parser.addVersionOption(); parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); - parser.process(app); // this removes known arguments + parser.process(app); #if defined(LAMMPS_GUI_USE_PLUGIN) if (parser.isSet(plugindir)) { - QString pluginpath = parser.value(plugindir); - QSettings settings; - settings.setValue("plugin_path", pluginpath); - settings.sync(); + QStringList pluginpath = parser.values(plugindir); + if (pluginpath.length() > 0) { + QSettings settings; + settings.setValue("plugin_path", QString(pluginpath.at(0))); + settings.sync(); + } } #endif - const char *infile = nullptr; - if (argc > 1) infile = argv[1]; + QString infile; + QStringList args = parser.positionalArguments(); + if (args.size() > 0) infile = args[0]; LammpsGui w(nullptr, infile); w.show(); return app.exec(); From 49d664583a9c314b762e6249d28e40cc9a530e9c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:00:42 -0400 Subject: [PATCH 77/90] correct define --- examples/COUPLE/plugin/liblammpsplugin.c | 1 - src/KOKKOS/pair_uf3_kokkos.cpp | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 5d27a0a64b..0549f3ab8c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -41,7 +41,6 @@ #include - liblammpsplugin_t *liblammpsplugin_load(const char *lib) { liblammpsplugin_t *lmp; diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 59112ddab0..da7660d0d0 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -1655,7 +1655,7 @@ double PairUF3Kokkos::single(int /*i*/, int /*j*/, int itype, int jt namespace LAMMPS_NS { template class PairUF3Kokkos; -#ifdef KOKKOS_ENABLE_GPU +#ifdef LMP_KOKKOS_GPU template class PairUF3Kokkos; #endif } // namespace LAMMPS_NS From c01585e8b23f1ae51a55a09448d32ed94a13a542 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:02:17 -0400 Subject: [PATCH 78/90] revise plugin loading logic --- tools/lammps-gui/lammpsgui.cpp | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index e695d44c56..cf6f2e32fd 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -97,21 +97,26 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QSettings settings; #if defined(LAMMPS_GUI_USE_PLUGIN) - plugin_path.clear(); - QString deffile = settings.value("plugin_path", "liblammps.so").toString(); - for (const char *libfile : {deffile.toStdString().c_str(), "./liblammps.so", "liblammps.dylib", - "./liblammps.dylib", "liblammps.dll"}) { - if (lammps.load_lib(libfile)) { - plugin_path = QFileInfo(libfile).canonicalFilePath(); - settings.setValue("plugin_path", plugin_path); - break; + plugin_path = settings.value("plugin_path", "liblammps.so").toString(); + if (!lammps.load_lib(plugin_path.toStdString().c_str())) { + // fall back to defaults + for (const char *libfile : + {"./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) { + if (lammps.load_lib(libfile)) { + plugin_path = QFileInfo(libfile).canonicalFilePath(); + settings.setValue("plugin_path", plugin_path); + break; + } else { + plugin_path.clear(); + } } } if (plugin_path.isEmpty()) { // none of the plugin paths could load, remove key settings.remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file.\n" + QMessageBox::critical(this, "Error", + "Cannot open LAMMPS shared library file.\n" "Use -p command line flag to specify a path to the library."); exit(1); } @@ -505,8 +510,7 @@ void LammpsGui::start_exe() void LammpsGui::update_recents(const QString &filename) { QSettings settings; - if (settings.contains("recent")) - recent = settings.value("recent").value>(); + if (settings.contains("recent")) recent = settings.value("recent").value>(); for (int i = 0; i < recent.size(); ++i) { QFileInfo fi(recent[i]); @@ -518,8 +522,10 @@ void LammpsGui::update_recents(const QString &filename) if (!filename.isEmpty() && !recent.contains(filename)) recent.prepend(filename); if (recent.size() > 5) recent.removeLast(); - if (recent.size() > 0) settings.setValue("recent", QVariant::fromValue(recent)); - else settings.remove("recent"); + if (recent.size() > 0) + settings.setValue("recent", QVariant::fromValue(recent)); + else + settings.remove("recent"); ui->action_1->setVisible(false); if ((recent.size() > 0) && !recent[0].isEmpty()) { From 98b4771ed67eddc54920804a5ff9776e7e3b5792 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:18:01 -0400 Subject: [PATCH 79/90] sanity check --- examples/COUPLE/plugin/liblammpsplugin.c | 3 +++ 1 file changed, 3 insertions(+) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 0549f3ab8c..50ad2f5192 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -190,6 +190,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(is_running); ADDSYM(force_timeout); + // symbol not present + if (!lmp->config_has_exceptions) return NULL; + lmp->has_exceptions = lmp->config_has_exceptions(); if (lmp->has_exceptions) { ADDSYM(has_error); From 99e5b062790362c8030a0ec05f1c88f983c717c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:18:11 -0400 Subject: [PATCH 80/90] make plugin path canonical --- tools/lammps-gui/lammpsgui.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index cf6f2e32fd..4826b14719 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -97,7 +97,8 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QSettings settings; #if defined(LAMMPS_GUI_USE_PLUGIN) - plugin_path = settings.value("plugin_path", "liblammps.so").toString(); + plugin_path = + QFileInfo(settings.value("plugin_path", "liblammps.so").toString()).canonicalFilePath(); if (!lammps.load_lib(plugin_path.toStdString().c_str())) { // fall back to defaults for (const char *libfile : From 932eaf864a3176980f8bf8f32d871f46c39c84c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 21:19:09 -0400 Subject: [PATCH 81/90] must register variant for QList before using QSettings --- tools/lammps-gui/lammpsgui.cpp | 5 ----- tools/lammps-gui/main.cpp | 5 +++++ 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4826b14719..fe6b8c5391 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -76,11 +76,6 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), wizard(nullptr), runner(nullptr), is_running(false), run_counter(0) { -#if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) - // register QList only needed for Qt5 - qRegisterMetaTypeStreamOperators>("QList"); -#endif - docver = ""; ui->setupUi(this); this->setCentralWidget(ui->textEdit); diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index badee254f1..53bdaca8fd 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -30,6 +30,11 @@ int main(int argc, char *argv[]) { Q_INIT_RESOURCE(lammpsgui); +#if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) + // register QList only needed for Qt5 + qRegisterMetaTypeStreamOperators>("QList"); +#endif + QApplication app(argc, argv); // enforce using the plain ASCII C locale within the GUI. QLocale::setDefault(QLocale::c()); From 78310bddcff1e01b615f02c7134997279b2ad52a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 21:43:00 -0400 Subject: [PATCH 82/90] update docs for LAMMPS-GUI plugin changes and document flatpak build --- doc/src/Tools.rst | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 6c12baf967..9f9f63f46a 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -590,20 +590,31 @@ and the LAMMPS library, via ``-D LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a build folder with the LAMMPS library from that path, but it can also be set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. +Plugin version +"""""""""""""" + Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader that will load -the LAMMPS library dynamically at runtime during the start of the GUI -from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or +possible to compile the GUI with a plugin loader that will load the +LAMMPS library dynamically at runtime during the start of the GUI from a +shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or ``liblammps.dll`` (depending on the operating system). This has the advantage that the LAMMPS library can be built from updated or modified LAMMPS source without having to recompile the GUI. The ABI of the LAMMPS C-library interface is very stable and generally backward -compatible. This feature is enabled by setting -``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +compatible. This feature is enabled by setting ``-D +LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. +When compiling LAMMPS-GUI with plugin support, there is an additional +command line flag (``-p `` or ``--pluginpath ``) which +allows to override the path to LAMMPS shared library used by the GUI. +This is usually auto-detected on the first run and can be changed in the +LAMMPS-GUI *Preferences* dialog. The command line flag allows to reset +this path to a valid value in case the original setting has become +invalid. An empty path ("") as argument restores the default setting. + Platform notes ^^^^^^^^^^^^^^ @@ -671,6 +682,15 @@ folder> --target tgz`` or ``make tgz`` to build a ``LAMMPS-Linux-amd64.tar.gz`` file with the executables and their support libraries. +It is also possible to build a `flatpak bundle +`_ which is +a way to distribute applications in a way that is compatible with most +Linux distributions. Use the "flatpak" target to trigger a compile +(``cmake --build --target flatpak`` or ``make flatpak``). +Please note that this will not build from the local sources but from the +repository and branch listed in the ``org.lammps.lammps-gui.yml`` +LAMMPS-GUI source folder. + ---------- .. _arc: From f2102b76f212512d6d40246397296f8d544abd86 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 11:09:47 -0400 Subject: [PATCH 83/90] cosmetic --- src/CLASS2/angle_class2.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 1dbaaf0568..118179ad91 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -18,17 +18,17 @@ #include "angle_class2.h" -#include -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; From acfed1268401818ff3db374e7cf5c0db5b2e603b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 15:12:46 -0400 Subject: [PATCH 84/90] avoid recursion. there is only one executable. --- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 229473ddeb..1de9800d26 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -98,7 +98,7 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin File plumedplugin.so SetOutPath "$INSTDIR\bin" - File /r *.exe + File plumed.exe # Register Application and its uninstaller WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-PLUMED" \ From af5f437aeb239890f2727f5da7c6defc147b0d6c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 15:30:44 -0400 Subject: [PATCH 85/90] update list of dependencies --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index b14d3e5f9b..33ed34123d 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -40,17 +40,17 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis - DEPENDS plumedplugin + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MSMPI.exe) else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI plumedplugin.nsis - DEPENDS plumedplugin + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MPI.exe) endif() else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} plumedplugin.nsis COMMAND ${CMAKE_COMMAND} -E echo ${PWD} - DEPENDS plumedplugin lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}.exe) endif() endif() From 2581b1abfe03e8e4bf588081fdb3ecb75aff9ea1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 22:13:04 -0400 Subject: [PATCH 86/90] update change log info for flatpak --- tools/lammps-gui/lammps-gui.appdata.xml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 312abc66cf..66a15223a2 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,7 +56,8 @@ - + Resolve plugin mode issues. + Add -p command line flag to override path to liblammps.so From 571076a5a7dfa3127218ad97cc000a2df76a14cc Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:18:08 -0600 Subject: [PATCH 87/90] Gracefully error out if integer overflow in ReaxFF or QEq --- src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 9 ++++++--- src/KOKKOS/fix_qeq_reaxff_kokkos.h | 6 +++--- src/KOKKOS/pair_reaxff_kokkos.cpp | 8 ++++++++ src/QEQ/fix_qeq.cpp | 8 ++++++-- src/REAXFF/fix_qeq_reaxff.cpp | 8 ++++++-- src/REAXFF/reaxff_allocate.cpp | 26 ++++++++++++++++++++------ 6 files changed, 49 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index deb41944bc..7fe0285aec 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -301,7 +301,7 @@ void FixQEqReaxFFKokkos::pre_force(int /*vflag*/) template KOKKOS_INLINE_FUNCTION -void FixQEqReaxFFKokkos::num_neigh_item(int ii, int &maxneigh) const +void FixQEqReaxFFKokkos::num_neigh_item(int ii, bigint &maxneigh) const { const int i = d_ilist[ii]; maxneigh += d_numneigh[i]; @@ -316,13 +316,16 @@ void FixQEqReaxFFKokkos::allocate_matrix() // determine the total space for the H matrix - m_cap = 0; + bigint m_cap_big = 0; // limit scope of functor to allow deallocation of views { FixQEqReaxFFKokkosNumNeighFunctor neigh_functor(this); - Kokkos::parallel_reduce(nn,neigh_functor,m_cap); + Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; // deallocate first to reduce memory overhead diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h index 92026b209d..4bc5f8385b 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -70,7 +70,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { void pre_force(int) override; KOKKOS_INLINE_FUNCTION - void num_neigh_item(int, int&) const; + void num_neigh_item(int, bigint&) const; KOKKOS_INLINE_FUNCTION void operator()(TagQEqZero, const int&) const; @@ -290,13 +290,13 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { template struct FixQEqReaxFFKokkosNumNeighFunctor { typedef DeviceType device_type; - typedef int value_type; + typedef bigint value_type; FixQEqReaxFFKokkos c; FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &maxneigh) const { + void operator()(const int ii, bigint &maxneigh) const { c.num_neigh_item(ii, maxneigh); } }; diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 7dd86e07a9..6ff955e6d8 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1504,10 +1504,18 @@ void PairReaxFFKokkos::allocate_array() if (cut_hbsq > 0.0) { MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax); MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax); + + if (((bigint) nmax*maxhb) > MAXSMALLINT) + error->one(FLERR,"Too many hydrogen bonds in pair reaxff"); + MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb); } MemKK::realloc_kokkos(d_bo_first,"reaxff/kk:bo_first",nmax); MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax); + + if (((bigint) nmax*maxbo) > MAXSMALLINT) + error->one(FLERR,"Too many bonds in pair reaxff"); + MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list",nmax*maxbo); MemKK::realloc_kokkos(d_BO,"reaxff/kk:BO",nmax,maxbo); diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 0e1335282c..7f0ac6200e 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -237,8 +237,9 @@ void FixQEq::reallocate_storage() void FixQEq::allocate_matrix() { - int i,ii,inum,m; + int i,ii,inum; int *ilist, *numneigh; + bigint m; int mincap; double safezone; @@ -261,7 +262,10 @@ void FixQEq::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX((int)(m * safezone), mincap * MIN_NBRS); + bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; H.n = n_cap; H.m = m_cap; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 7e935fd6cd..eaeb7f788c 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -338,7 +338,8 @@ void FixQEqReaxFF::reallocate_storage() void FixQEqReaxFF::allocate_matrix() { - int i,ii,m; + int i,ii; + bigint m; int mincap; double safezone; @@ -360,7 +361,10 @@ void FixQEqReaxFF::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; H.n = n_cap; H.m = m_cap; diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index 06ebc20f30..04940064f0 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -169,16 +169,23 @@ namespace ReaxFF { static int Reallocate_HBonds_List(reax_system *system, reax_list *hbonds) { int i, total_hbonds; + LAMMPS_NS::bigint total_hbonds_big; int mincap = system->mincap; double saferzone = system->saferzone; - total_hbonds = 0; + total_hbonds_big = 0; for (i = 0; i < system->n; ++i) if ((system->my_atoms[i].Hindex) >= 0) { - total_hbonds += system->my_atoms[i].num_hbonds; + total_hbonds_big += system->my_atoms[i].num_hbonds; } - total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds)); + total_hbonds_big = (int)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); + + auto error = system->error_ptr; + if (total_hbonds_big > MAXSMALLINT) + error->one(FLERR,"Too many hydrogen bonds in pair reaxff"); + + total_hbonds = total_hbonds_big; Delete_List(hbonds); Make_List(system->Hcap, total_hbonds, TYP_HBOND, hbonds); @@ -190,17 +197,24 @@ namespace ReaxFF { reax_list *bonds, int *total_bonds, int *est_3body) { int i; + LAMMPS_NS::bigint total_bonds_big; int mincap = system->mincap; double safezone = system->safezone; - *total_bonds = 0; + total_bonds_big = 0; *est_3body = 0; for (i = 0; i < system->N; ++i) { *est_3body += SQR(system->my_atoms[i].num_bonds); - *total_bonds += system->my_atoms[i].num_bonds; + total_bonds_big += system->my_atoms[i].num_bonds; } - *total_bonds = (int)(MAX(*total_bonds * safezone, mincap*MIN_BONDS)); + total_bonds_big = (int)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); + + auto error = system->error_ptr; + if (total_bonds_big > MAXSMALLINT) + error->one(FLERR,"Too many bonds in pair reaxff"); + + *total_bonds = total_bonds_big; if (system->omp_active) for (i = 0; i < bonds->num_intrs; ++i) From 6fd022695aa071dc4a6462b1e934f935b54e4aed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:23:49 -0600 Subject: [PATCH 88/90] Tweak error message --- src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 2 +- src/QEQ/fix_qeq.cpp | 2 +- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index 7fe0285aec..6527ed9314 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -324,7 +324,7 @@ void FixQEqReaxFFKokkos::allocate_matrix() Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; // deallocate first to reduce memory overhead diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 7f0ac6200e..e9238c6065 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -264,7 +264,7 @@ void FixQEq::allocate_matrix() } bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq"); m_cap = m_cap_big; H.n = n_cap; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index eaeb7f788c..29b1149773 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -363,7 +363,7 @@ void FixQEqReaxFF::allocate_matrix() } bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; H.n = n_cap; From 7a9f0cd60d5262665d92c546052485500f84f096 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:40:50 -0600 Subject: [PATCH 89/90] Fix potential overflow in Kokkos neighbor counting --- src/KOKKOS/kokkos.cpp | 4 ++-- src/KOKKOS/kokkos.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index f4ba967c9a..8019925c6f 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -638,10 +638,10 @@ void KokkosLMP::accelerator(int narg, char **arg) called by Finish ------------------------------------------------------------------------- */ -int KokkosLMP::neigh_count(int m) +bigint KokkosLMP::neigh_count(int m) { int inum = 0; - int nneigh = 0; + bigint nneigh = 0; ArrayTypes::t_int_1d h_ilist; ArrayTypes::t_int_1d h_numneigh; diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 748aff7f83..419de62dec 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -64,7 +64,7 @@ class KokkosLMP : protected Pointers { static void initialize(const Kokkos::InitializationSettings&, Error *); static void finalize(); void accelerator(int, char **); - int neigh_count(int); + bigint neigh_count(int); template int need_dup(int qeq_flag = 0) From 4aca808da69757c0f7bc2bbb05191587a7f7465d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 17:40:38 -0600 Subject: [PATCH 90/90] Casts need to be bigint --- src/QEQ/fix_qeq.cpp | 2 +- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- src/REAXFF/reaxff_allocate.cpp | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index e9238c6065..52ab20c9e1 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -262,7 +262,7 @@ void FixQEq::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); + bigint m_cap_big = (bigint)MAX(m * safezone, mincap * MIN_NBRS); if (m_cap_big > MAXSMALLINT) error->one(FLERR,"Too many neighbors in fix qeq"); m_cap = m_cap_big; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 29b1149773..adaf5be031 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -361,7 +361,7 @@ void FixQEqReaxFF::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + bigint m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS); if (m_cap_big > MAXSMALLINT) error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index 04940064f0..9e125bea05 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -179,7 +179,7 @@ namespace ReaxFF { if ((system->my_atoms[i].Hindex) >= 0) { total_hbonds_big += system->my_atoms[i].num_hbonds; } - total_hbonds_big = (int)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); + total_hbonds_big = (LAMMPS_NS::bigint)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); auto error = system->error_ptr; if (total_hbonds_big > MAXSMALLINT) @@ -208,7 +208,7 @@ namespace ReaxFF { *est_3body += SQR(system->my_atoms[i].num_bonds); total_bonds_big += system->my_atoms[i].num_bonds; } - total_bonds_big = (int)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); + total_bonds_big = (LAMMPS_NS::bigint)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); auto error = system->error_ptr; if (total_bonds_big > MAXSMALLINT)

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z6M>cVoC^dL1^Bf8`Mhx)lJ%q>x`q#Knf<#uiQlpAUBK7SIqy~c?-?vcoLh-^B Date: Wed, 21 Aug 2024 12:46:45 -0600 Subject: [PATCH 13/90] better explanations of vector outputs for compute temp commands --- doc/src/compute_temp.rst | 33 ++++++++------- doc/src/compute_temp_asphere.rst | 25 ++++++++--- doc/src/compute_temp_body.rst | 29 +++++++------ doc/src/compute_temp_chunk.rst | 28 +++++++------ doc/src/compute_temp_com.rst | 31 ++++++++------ doc/src/compute_temp_cs.rst | 51 ++++++++++++----------- doc/src/compute_temp_deform.rst | 30 ++++++++------ doc/src/compute_temp_deform_eff.rst | 33 ++++++++------- doc/src/compute_temp_partial.rst | 28 +++++++------ doc/src/compute_temp_profile.rst | 64 +++++++++++++++++------------ doc/src/compute_temp_ramp.rst | 36 +++++++++------- doc/src/compute_temp_region.rst | 44 +++++++++++--------- doc/src/compute_temp_region_eff.rst | 29 ++++++------- doc/src/compute_temp_rotate.rst | 30 ++++++++------ doc/src/compute_temp_sphere.rst | 24 ++++++++--- doc/src/compute_viscosity_cos.rst | 37 +++++++++-------- 16 files changed, 322 insertions(+), 230 deletions(-) diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index e081280496..4c7a46b822 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -48,14 +48,18 @@ the group, :math:`N_\mathrm{fix DOFs}` is the number of degrees of freedom removed by fix commands (see below), :math:`k_B` is the Boltzmann constant, and :math:`T` is the resulting computed temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as the -above expression for :math:`E_\mathrm{kin}`, except that :math:`v_i^2` is -replaced by :math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. - +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. @@ -94,16 +98,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length six (KE tensor), which can be accessed by indices -1--6. These values can be used by any command that uses global scalar -or vector values from a compute as input. See the :doc:`Howto output -` page for an overview of LAMMPS output options. +vector of length six (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst index 5741db76aa..c9b1e51532 100644 --- a/doc/src/compute_temp_asphere.rst +++ b/doc/src/compute_temp_asphere.rst @@ -90,6 +90,19 @@ for the :math:`xy` component, and the appropriate elements of the moment of inertia tensor are used. The six components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +And the appropriate elements of the moment of inertia tensor are used. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic/dof* option of the :doc:`compute_modify ` command if this is not the @@ -131,17 +144,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmertic tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst index f29ca5c39b..ef536c1af7 100644 --- a/doc/src/compute_temp_body.rst +++ b/doc/src/compute_temp_body.rst @@ -62,12 +62,17 @@ kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is the moment of inertia tensor for the aspherical particle and :math:`\omega` is its angular velocity, which is computed from its angular momentum. -A kinetic energy tensor, stored as a 6-element vector, is also calculated by -this compute. The formula for the components of the tensor is the same as the -above formula, except that :math:`v^2` and :math:`\omega^2` are -replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the -math:`xy` component, and the appropriate elements of the inertia tensor are -used. The six components of the vector are ordered :math:`xx`, :math:`yy`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +And the appropriate elements of the moment of inertia tensor are used. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -111,17 +116,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst index c92b4e36e9..33eab04343 100644 --- a/doc/src/compute_temp_chunk.rst +++ b/doc/src/compute_temp_chunk.rst @@ -85,12 +85,14 @@ By default, *adof* = 2 or 3 = dimensionality of system, as set via the :doc:`dimension ` command, and *cdof* = 0.0. This gives the usual formula for temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by -:math:`v_x v_y` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute. The formula for the components of the tensor is the +same as the above expression for :math:`E_\mathrm{kin}`, except that +the 1/2 factor is NOT included and the :math:`v_i^2` is replaced by +:math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note +that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. Note that the number of atoms contributing to the temperature is @@ -227,10 +229,10 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. This compute also optionally calculates a global array, if one or more @@ -245,9 +247,9 @@ page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". The array values are "intensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. The array values -will be in temperature :doc:`units ` for the *temp* value, and in +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. The array values will be +in temperature :doc:`units ` for the *temp* value, and in energy :doc:`units ` for the *kecom* and *internal* values. Restrictions diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst index d54fa7dfa6..e94c911dfa 100644 --- a/doc/src/compute_temp_com.rst +++ b/doc/src/compute_temp_com.rst @@ -44,12 +44,17 @@ where KE is the total kinetic energy of the group of atoms (sum of simulation, :math:`N` is number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` -for the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -81,17 +86,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values is in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst index a33fbf7ffb..0620fea9b7 100644 --- a/doc/src/compute_temp_cs.rst +++ b/doc/src/compute_temp_cs.rst @@ -67,26 +67,31 @@ the velocity of each core or shell atom used in the KE calculation is the velocity of the center-of-mass (COM) of the core/shell pair the atom is part of. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and so -on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. In contrast to the temperature, -the velocity of each core or shell atom is taken individually. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The change this fix makes to core/shell atom velocities is essentially -computing the temperature after a "bias" has been removed from the velocity of -the atoms. This "bias" is the velocity of the atom relative to the -center-of-mass velocity of the core/shell pair. If this compute is used with a -fix command that performs thermostatting then this bias will be subtracted from -each atom, thermostatting of the remaining center-of-mass velocity will be -performed, and the bias will be added back in. This means the thermostatting -will effectively be performed on the core/shell pairs, instead of on the -individual core and shell atoms. Thermostatting fixes that work in this way -include :doc:`fix nvt `, :doc:`fix temp/rescale `, -:doc:`fix temp/berendsen `, and -:doc:`fix langevin `. +computing the temperature after a "bias" has been removed from the +velocity of the atoms. This "bias" is the velocity of the atom +relative to the center-of-mass velocity of the core/shell pair. If +this compute is used with a fix command that performs thermostatting +then this bias will be subtracted from each atom, thermostatting of +the remaining center-of-mass velocity will be performed, and the bias +will be added back in. This means the thermostatting will effectively +be performed on the core/shell pairs, instead of on the individual +core and shell atoms. Thermostatting fixes that work in this way +include :doc:`fix nvt `, :doc:`fix temp/rescale +`, :doc:`fix temp/berendsen `, +and :doc:`fix langevin `. The internal energy of core/shell pairs can be calculated by the :doc:`compute temp/chunk ` command, if chunks are defined @@ -97,15 +102,15 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. +vector of length 6 (symmertric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst index adf76564a8..1c8c2da096 100644 --- a/doc/src/compute_temp_deform.rst +++ b/doc/src/compute_temp_deform.rst @@ -73,12 +73,16 @@ simulation, :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the temperature. Note that :math:`v` in the kinetic energy formula is the atom's velocity. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -128,17 +132,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst index 83535f4727..3c22ad8045 100644 --- a/doc/src/compute_temp_deform_eff.rst +++ b/doc/src/compute_temp_deform_eff.rst @@ -29,17 +29,20 @@ model, after subtracting out a streaming velocity induced by the simulation box changing size and/or shape, for example in a non-equilibrium MD (NEMD) simulation. The size/shape change is induced by use of the :doc:`fix deform ` command. A -compute of this style is created by the -:doc:`fix nvt/sllod/eff ` command to compute the thermal -temperature of atoms for thermostatting purposes. A compute of this -style can also be used by any command that computes a temperature -(e.g., :doc:`thermo_modify `, :doc:`fix npt/eff `). +compute of this style is created by the :doc:`fix nvt/sllod/eff +` command to compute the thermal temperature of +atoms for thermostatting purposes. A compute of this style can also +be used by any command that computes a temperature (e.g., +:doc:`thermo_modify `, :doc:`fix npt/eff +`). The calculation performed by this compute is exactly like that described by the :doc:`compute temp/deform ` -command, except that the formula for the temperature includes the -radial electron velocity contributions, as discussed by the :doc:`compute temp/eff ` command. Note that only the -translational degrees of freedom for each nuclei or electron are +command, except that the formulas for the temperature (scalar) and +diagonal components of the symmetric tensor (vector) include the +radial electron velocity contributions, as discussed by the +:doc:`compute temp/eff ` command. Note that only +the translational degrees of freedom for each nuclei or electron are affected by the streaming velocity adjustment. The radial velocity component of the electrons is not affected. @@ -47,17 +50,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst index d5628e0d60..d98558c159 100644 --- a/doc/src/compute_temp_partial.rst +++ b/doc/src/compute_temp_partial.rst @@ -44,12 +44,16 @@ constant, and :math:`T` = temperature. The calculation of KE excludes the is 0. The dim parameter is adjusted to give the correct number of degrees of freedom. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the calculation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -88,17 +92,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst index 566d8cf3fc..47725cdcbc 100644 --- a/doc/src/compute_temp_profile.rst +++ b/doc/src/compute_temp_profile.rst @@ -97,21 +97,27 @@ center-of-mass velocity across the group in directions where streaming velocity is *not* subtracted. This can be altered using the *extra* option of the :doc:`compute_modify ` command. -If the *out* keyword is used with a *tensor* value, which is the default, -a kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +If the *out* keyword is used with a *tensor* value, which is the +default, then a symmetric tensor, stored as a six-element vector, is +also calculated by this compute for use in the computation of a +pressure tensor by the :doc:`compute pressue ` +command. The formula for the components of the tensor is the same as +the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 +factor is NOT included and the :math:`v_i^2` is replaced by +:math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note +that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. -If the *out* keyword is used with a *bin* value, the count of atoms and -computed temperature for each bin are stored for output, as an array of values, -as described below. The temperature of each bin is calculated as described -above, where the bias velocity is subtracted and only the remaining thermal -velocity of atoms in the bin contributes to the temperature. See the note -below for how the temperature is normalized by the degrees-of-freedom of atoms -in the bin. +If the *out* keyword is used with a *bin* value, the count of atoms +and computed temperature for each bin are stored for output, as an +array of values, as described below. The temperature of each bin is +calculated as described above, where the bias velocity is subtracted +and only the remaining thermal velocity of atoms in the bin +contributes to the temperature. See the note below for how the +temperature is normalized by the degrees-of-freedom of atoms in the +bin. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -166,16 +172,17 @@ Output info This compute calculates a global scalar (the temperature). Depending on the setting of the *out* keyword, it also calculates a global vector or array. For *out* = *tensor*, it calculates a vector of -length 6 (KE tensor), which can be accessed by indices 1--6. For *out* -= *bin* it calculates a global array which has 2 columns and :math:`N` rows, -where :math:`N` is the number of bins. The first column contains the number -of atoms in that bin. The second contains the temperature of that -bin, calculated as described above. The ordering of rows in the array -is as follows. Bins in :math:`x` vary fastest, then :math:`y`, then -:math:`z`. Thus for a :math:`10\times 10\times 10` 3d array of bins, there -will be 1000 rows. The bin with indices :math:`(i_x,i_y,i_z) = (2,3,4)` would -map to row :math:`M = 10^2(i_z-1) + 10(i_y-1) + i_x = 322`, where the rows are -numbered from 1 to 1000 and the bin indices are numbered from 1 to 10 in each +length 6 (symmetric tensor), which can be accessed by indices 1--6. +For *out* = *bin* it calculates a global array which has 2 columns and +:math:`N` rows, where :math:`N` is the number of bins. The first +column contains the number of atoms in that bin. The second contains +the temperature of that bin, calculated as described above. The +ordering of rows in the array is as follows. Bins in :math:`x` vary +fastest, then :math:`y`, then :math:`z`. Thus for a :math:`10\times +10\times 10` 3d array of bins, there will be 1000 rows. The bin with +indices :math:`(i_x,i_y,i_z) = (2,3,4)` would map to row :math:`M = +10^2(i_z-1) + 10(i_y-1) + i_x = 322`, where the rows are numbered from +1 to 1000 and the bin indices are numbered from 1 to 10 in each dimension. These values can be used by any command that uses global scalar or @@ -186,9 +193,9 @@ options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". The array values are "intensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. The first column -of array values are counts; the values in the second column will be in +The scalar value us in temperature :doc:`units `. The vector +values are in energy :doc:`units `. The first column of array +values are counts; the values in the second column will be in temperature :doc:`units `. Restrictions @@ -203,7 +210,10 @@ will be for most thermostats. Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/ramp `, :doc:`compute temp/deform `, :doc:`compute pressure ` +:doc:`compute temp `, :doc:`compute temp/ramp + `, :doc:`compute temp/deform + `, :doc:`compute pressure + ` Default """"""" diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst index 2e170316fb..d89a98fbea 100644 --- a/doc/src/compute_temp_ramp.rst +++ b/doc/src/compute_temp_ramp.rst @@ -63,12 +63,17 @@ command (e.g., :math:`\AA` for units = real or metal). A velocity in lattice spacings per unit time). The :doc:`lattice ` command must have been previously used to define the lattice spacing. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -100,17 +105,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" @@ -119,7 +124,10 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/profie `, :doc:`compute temp/deform `, :doc:`compute pressure ` +:doc:`compute temp `, :doc:`compute temp/profie + `, :doc:`compute temp/deform + `, :doc:`compute pressure + ` Default """"""" diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst index 77954e8898..d2fc8a1633 100644 --- a/doc/src/compute_temp_region.rst +++ b/doc/src/compute_temp_region.rst @@ -49,12 +49,17 @@ where KE = is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in both the group and region, :math:`k_B` is the Boltzmann constant, and :math:`T` temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` -for the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is calculated each time the temperature is evaluated since it is assumed atoms can @@ -78,12 +83,13 @@ will operate only on atoms that are currently in the geometric region. Unlike other compute styles that calculate temperature, this compute does not subtract out degrees-of-freedom due to fixes that constrain -motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This is because those degrees of freedom -(e.g., a constrained bond) could apply to sets of atoms that straddle -the region boundary, and hence the concept is somewhat ill-defined. -If needed the number of subtracted degrees of freedom can be set -explicitly using the *extra* option of the -:doc:`compute_modify ` command. +motion, such as :doc:`fix shake ` and :doc:`fix rigid +`. This is because those degrees of freedom (e.g., a +constrained bond) could apply to sets of atoms that straddle the +region boundary, and hence the concept is somewhat ill-defined. If +needed the number of subtracted degrees of freedom can be set +explicitly using the *extra* option of the :doc:`compute_modify +` command. See the :doc:`Howto thermostat ` page for a discussion of different ways to compute temperature and perform @@ -93,17 +99,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst index b8cd73f4fd..12bc3f01a1 100644 --- a/doc/src/compute_temp_region_eff.rst +++ b/doc/src/compute_temp_region_eff.rst @@ -32,32 +32,33 @@ temperature (e.g., :doc:`thermo_modify `). The operation of this compute is exactly like that described by the :doc:`compute temp/region ` command, except that -the formula for the temperature itself includes the radial electron -velocity contributions, as discussed by the -:doc:`compute temp/eff ` command. +the formulas for the temperature (scalar) and diagonal components of +the symmetric tensor (vector) include the radial electron velocity +contributions, as discussed by the :doc:`compute temp/eff +` command. Output info -""""""""""" +"""""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" -This compute is part of the EFF package. It is only enabled if -LAMMPS was built with that package. -See the :doc:`Build package ` page for more info. +This compute is part of the EFF package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst index 7c445109a1..7fab9a1325 100644 --- a/doc/src/compute_temp_rotate.rst +++ b/doc/src/compute_temp_rotate.rst @@ -43,12 +43,17 @@ where KE is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -80,17 +85,16 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1-6. These values can be used by any command that uses global +scalar or vector values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst index d1891f64bf..5499b3aae9 100644 --- a/doc/src/compute_temp_sphere.rst +++ b/doc/src/compute_temp_sphere.rst @@ -77,6 +77,18 @@ tensor is the same as the above formulas, except that :math:`v^2` and vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. @@ -117,17 +129,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst index 87cfec56cf..bfc0c03d79 100644 --- a/doc/src/compute_viscosity_cos.rst +++ b/doc/src/compute_viscosity_cos.rst @@ -86,12 +86,17 @@ where KE is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -126,21 +131,21 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 7, which can be accessed by indices 1--7. -The first six elements of the vector are the KE tensor, -and the seventh is the cosine-shaped velocity amplitude :math:`V`, -which can be used to calculate the reciprocal viscosity, as shown in the example. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS output options. +vector of length 7, which can be accessed by indices 1--7. The first +six elements of the vector are those of the symmetric tensor discussed +above. The seventh is the cosine-shaped velocity amplitude :math:`V`, +which can be used to calculate the reciprocal viscosity, as shown in +the example. These values can be used by any command that uses global +scalar or vector values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The first six elements of vector values are "extensive", and the seventh element of vector values is "intensive". -The scalar value will be in temperature :doc:`units `. -The first six elements of vector values will be in energy :doc:`units `. -The seventh element of vector value will be in velocity :doc:`units `. +The scalar value is in temperature :doc:`units `. The first +six elements of vector values are in energy :doc:`units `. The +seventh element of vector value us in velocity :doc:`units `. Restrictions """""""""""" From 32a6db151f29d4f439313fba20dfa24712a83294 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 13:07:51 -0600 Subject: [PATCH 14/90] clarify compute pressure doc page as well --- doc/src/compute_pressure.rst | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 03dfbb841b..2b75721890 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -59,11 +59,12 @@ may also contribute to the virial term. A symmetric pressure tensor, stored as a 6-element vector, is also calculated by this compute. The six components of the vector are -ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.` -The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J` -are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula, -except that the first term uses components of the kinetic energy tensor and the -second term uses components of the virial tensor: +ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` +:math:`yz.` The equation for the :math:`(I,J)` components (where +:math:`I` and :math:`J` are :math:`x`, :math:`y`, or :math:`z`) is +similar to the above formula, except that the first term uses +components derived from the kinetic energy tensor and the second term +uses components of the virial tensor: .. math:: @@ -86,9 +87,15 @@ system, including for many-body potentials and accounting for the effects of periodic boundary conditions are discussed in :ref:`(Thompson) `. -The temperature and kinetic energy tensor is not calculated by this +The temperature and kinetic energy tensor are not calculated by this compute, but rather by the temperature compute specified with the -command. If the kinetic energy is not included in the pressure, than +command. See the doc pages for individual compute temp variants for +an explation of how they calculate temperature and a symmetric tensor +(6-element vector) whose components are twice that of the traditional +KE tensor. That tensor is what appears in the pressure tensor formula +above. + +If the kinetic energy is not included in the pressure, than the temperature compute is not used and can be specified as NULL. Normally the temperature compute used by compute pressure should calculate the temperature of all atoms for consistency with the virial @@ -98,14 +105,13 @@ term, but any compute style that calculates temperature can be used Note that if desired the specified temperature compute can be one that subtracts off a bias to calculate a temperature using only the thermal velocity of the atoms (e.g., by subtracting a background streaming -velocity). -See the doc pages for individual :doc:`compute commands ` to determine -which ones include a bias. +velocity). See the doc pages for individual :doc:`compute commands +` to determine which ones include a bias. Also note that the :math:`N` in the first formula above is really -degrees-of-freedom divided by :math:`d` = dimensionality, where the DOF value -is calculated by the temperature compute. -See the various :doc:`compute temperature ` styles for details. +degrees-of-freedom divided by :math:`d` = dimensionality, where the +DOF value is calculated by the temperature compute. See the various +:doc:`compute temperature ` styles for details. A compute of this style with the ID of thermo_press is created when LAMMPS starts up, as if this command were in the input script: From 7eb105adbe4f43a214e4b260d5fa8ff35a70564f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 13:09:00 -0600 Subject: [PATCH 15/90] tweak --- doc/src/compute_pressure.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 2b75721890..980a8f6481 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -63,7 +63,7 @@ ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.` The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J` are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula, except that the first term uses -components derived from the kinetic energy tensor and the second term +components related to the kinetic energy tensor and the second term uses components of the virial tensor: .. math:: From 466927b0dfce8b06b5c97d7b02c7824376d6056a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 16:45:28 -0400 Subject: [PATCH 16/90] update code owners list --- .github/CODEOWNERS | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index d1617cbb25..1a7a35e61f 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -66,6 +66,9 @@ src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk src/MANYBODY/pair_nb3b_screened.* @flodesani src/REPLICA/*_grem.* @dstelter92 +src/EXTRA-COMMAND/geturl.* @akohlmey +src/EXTRA-COMMAND/group_ndx.* @akohlmey +src/EXTRA-COMMAND/ndx_group.* @akohlmey src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps src/EXTRA-FIX/fix_deform_pressure.* @jtclemm @@ -96,9 +99,10 @@ src/fix.* @sjplimp src/force.* @sjplimp src/group.* @sjplimp src/improper.* @sjplimp +src/info.* @akohlmey src/kspace.* @sjplimp src/lmptyp.h @sjplimp -src/library.* @sjplimp +src/library.* @sjplimp @akohlmey src/main.cpp @sjplimp src/min_*.* @sjplimp src/memory.* @sjplimp @@ -106,12 +110,12 @@ src/modify.* @sjplimp @stanmoore1 src/molecule.* @sjplimp src/my_page.h @sjplimp src/my_pool_chunk.h @sjplimp -src/npair*.* @sjplimp -src/ntopo*.* @sjplimp -src/nstencil*.* @sjplimp -src/neighbor.* @sjplimp -src/nbin*.* @sjplimp -src/neigh_*.* @sjplimp +src/npair*.* @sjplimp @jtclemm +src/ntopo*.* @sjplimp @jtclemm +src/nstencil*.* @sjplimp @jtclemm +src/neighbor.* @sjplimp @jtclemm +src/nbin*.* @sjplimp @jtclemm +src/neigh_*.* @sjplimp @jtclemm src/output.* @sjplimp src/pair.* @sjplimp src/rcb.* @sjplimp From 827bc6361b3e71b155d32da703bf01f708220552 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 20:18:28 -0400 Subject: [PATCH 17/90] fix spelling and formatting issues --- doc/src/compute_pressure.rst | 29 +++++---- doc/src/compute_temp_asphere.rst | 54 ++++++++--------- doc/src/compute_temp_cs.rst | 93 ++++++++++++++--------------- doc/src/compute_temp_profile.rst | 8 +-- doc/src/compute_temp_ramp.rst | 8 +-- doc/src/compute_temp_region_eff.rst | 2 +- 6 files changed, 96 insertions(+), 98 deletions(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 980a8f6481..439f701bd4 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -76,8 +76,8 @@ calculated. This includes a kinetic energy (temperature) term and the virial as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each atom. If any extra keywords are listed, then only those components are summed to -compute temperature or ke and/or the virial. The *virial* keyword -means include all terms except the kinetic energy *ke*\ . +compute temperature or ke and/or the virial. The *virial* keyword means +include all terms except the kinetic energy *ke*\ . The *pair/hybrid* keyword means to only include contribution from a sub-style in a *hybrid* or *hybrid/overlay* pair style. @@ -89,18 +89,18 @@ effects of periodic boundary conditions are discussed in The temperature and kinetic energy tensor are not calculated by this compute, but rather by the temperature compute specified with the -command. See the doc pages for individual compute temp variants for -an explation of how they calculate temperature and a symmetric tensor -(6-element vector) whose components are twice that of the traditional -KE tensor. That tensor is what appears in the pressure tensor formula +command. See the doc pages for individual compute temp variants for an +explanation of how they calculate temperature and a symmetric tensor +(6-element vector) whose components are twice that of the traditional KE +tensor. That tensor is what appears in the pressure tensor formula above. -If the kinetic energy is not included in the pressure, than -the temperature compute is not used and can be specified as NULL. -Normally the temperature compute used by compute pressure should -calculate the temperature of all atoms for consistency with the virial -term, but any compute style that calculates temperature can be used -(e.g., one that excludes frozen atoms or other degrees of freedom). +If the kinetic energy is not included in the pressure, than the +temperature compute is not used and can be specified as NULL. Normally +the temperature compute used by compute pressure should calculate the +temperature of all atoms for consistency with the virial term, but any +compute style that calculates temperature can be used (e.g., one that +excludes frozen atoms or other degrees of freedom). Note that if desired the specified temperature compute can be one that subtracts off a bias to calculate a temperature using only the thermal @@ -142,9 +142,8 @@ The ordering of values in the symmetric pressure tensor is as follows: :math:`p_{xx},` :math:`p_{yy},` :math:`p_{zz},` :math:`p_{xy},` :math:`p_{xz},` :math:`p_{yz}.` -The scalar and vector values calculated by this compute are -"intensive". The scalar and vector values will be in pressure -:doc:`units `. +The scalar and vector values calculated by this compute are "intensive". +The scalar and vector values will be in pressure :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst index c9b1e51532..d2af4278ad 100644 --- a/doc/src/compute_temp_asphere.rst +++ b/doc/src/compute_temp_asphere.rst @@ -41,8 +41,8 @@ translational and rotational kinetic energy. This differs from the usual :doc:`compute temp ` command, which assumes point particles with only translational kinetic energy. -Only finite-size particles (aspherical or spherical) can be included -in the group. For 3d finite-size particles, each has six degrees of +Only finite-size particles (aspherical or spherical) can be included in +the group. For 3d finite-size particles, each has six degrees of freedom (three translational, three rotational). For 2d finite-size particles, each has three degrees of freedom (two translational, one rotational). @@ -70,38 +70,39 @@ axis. It will also be the case for biaxial ellipsoids when exactly two of the semiaxes have the same length and the corresponding relative well depths are equal. -The translational kinetic energy is computed the same as is described -by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is -the inertia tensor for the aspherical particle and :math:`\omega` is its +The translational kinetic energy is computed the same as is described by +the :doc:`compute temp ` command. The rotational kinetic +energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is the +inertia tensor for the aspherical particle and :math:`\omega` is its angular velocity, which is computed from its angular momentum. .. note:: For :doc:`2d models `, particles are treated as - ellipsoids, not ellipses, meaning their moments of inertia will be the - same as in 3d. + ellipsoids, not ellipses, meaning their moments of inertia will be + the same as in 3d. A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute. The formula for the components of the tensor is the same as the above formula, except that :math:`v^2` and -:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` -for the :math:`xy` component, and the appropriate elements of the moment of -inertia tensor are used. The six components of the vector are ordered -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x +\omega_y` for the :math:`xy` component, and the appropriate elements of +the moment of inertia tensor are used. The six components of the vector +are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. A symmetric tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor by the -:doc:`compute pressue ` command. The formula for -the components of the tensor is the same as the above expression for +:doc:`compute pressue ` command. The formula for the +components of the tensor is the same as the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. And the appropriate elements of the moment of inertia tensor are used. Note that because it lacks the 1/2 factor, these tensor components are twice those of the traditional kinetic energy tensor. The six -components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, +:math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic/dof* option of @@ -144,14 +145,13 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (symmertic tensor), which can be accessed by -indices 1--6. These values can be used by any command that uses -global scalar or vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS -output options. +vector of length 6 (symmetric tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. See the :doc:`Howto output +` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive". The vector +values are "extensive". The scalar value is in temperature :doc:`units `. The vector values are in energy :doc:`units `. @@ -160,11 +160,11 @@ Restrictions """""""""""" This compute is part of the ASPHERE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. -This compute requires that atoms store angular momentum and a -quaternion as defined by the :doc:`atom_style ellipsoid ` -command. +This compute requires that atoms store angular momentum and a quaternion +as defined by the :doc:`atom_style ellipsoid ` command. All particles in the group must be finite-size. They cannot be point particles, but they can be aspherical or spherical as defined by their diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst index 0620fea9b7..4908b12797 100644 --- a/doc/src/compute_temp_cs.rst +++ b/doc/src/compute_temp_cs.rst @@ -31,27 +31,27 @@ on the center-of-mass velocity of atom pairs that are bonded to each other. This compute is designed to be used with the adiabatic core/shell model of :ref:`(Mitchell and Fincham) `. See the :doc:`Howto coreshell ` page for an overview of -the model as implemented in LAMMPS. Specifically, this compute -enables correct temperature calculation and thermostatting of -core/shell pairs where it is desirable for the internal degrees of -freedom of the core/shell pairs to not be influenced by a thermostat. -A compute of this style can be used by any command that computes a -temperature via :doc:`fix_modify ` -(e.g., :doc:`fix temp/rescale `, :doc:`fix npt `). +the model as implemented in LAMMPS. Specifically, this compute enables +correct temperature calculation and thermostatting of core/shell pairs +where it is desirable for the internal degrees of freedom of the +core/shell pairs to not be influenced by a thermostat. A compute of +this style can be used by any command that computes a temperature via +:doc:`fix_modify ` (e.g., :doc:`fix temp/rescale +`, :doc:`fix npt `). -Note that this compute does not require all ions to be polarized, -hence defined as core/shell pairs. One can mix core/shell pairs and -ions without a satellite particle if desired. The compute will -consider the non-polarized ions according to the physical system. +Note that this compute does not require all ions to be polarized, hence +defined as core/shell pairs. One can mix core/shell pairs and ions +without a satellite particle if desired. The compute will consider the +non-polarized ions according to the physical system. For this compute, core and shell particles are specified by two -respective group IDs, which can be defined using the -:doc:`group ` command. The number of atoms in the two groups -must be the same and there should be one bond defined between a pair -of atoms in the two groups. Non-polarized ions which might also be -included in the treated system should not be included into either of -these groups, they are taken into account by the *group-ID* (second -argument) of the compute. +respective group IDs, which can be defined using the :doc:`group +` command. The number of atoms in the two groups must be the +same and there should be one bond defined between a pair of atoms in the +two groups. Non-polarized ions which might also be included in the +treated system should not be included into either of these groups, they +are taken into account by the *group-ID* (second argument) of the +compute. The temperature is calculated by the formula @@ -60,54 +60,53 @@ The temperature is calculated by the formula \text{KE} = \frac{\text{dim}}{2} N k_B T, where KE is the total kinetic energy of the group of atoms (sum of -:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, -:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann -constant, and :math:`T` is the absolute temperature. Note that -the velocity of each core or shell atom used in the KE calculation is -the velocity of the center-of-mass (COM) of the core/shell pair the -atom is part of. +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is the number of atoms in the group, :math:`k_B` +is the Boltzmann constant, and :math:`T` is the absolute temperature. +Note that the velocity of each core or shell atom used in the KE +calculation is the velocity of the center-of-mass (COM) of the +core/shell pair the atom is part of. A symmetric tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor by the -:doc:`compute pressue ` command. The formula for -the components of the tensor is the same as the above expression for +:doc:`compute pressue ` command. The formula for the +components of the tensor is the same as the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note that because it lacks the 1/2 factor, these tensor components are twice those of the traditional kinetic energy tensor. The six components of the vector are ordered -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, -:math:`yz`. +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The change this fix makes to core/shell atom velocities is essentially computing the temperature after a "bias" has been removed from the -velocity of the atoms. This "bias" is the velocity of the atom -relative to the center-of-mass velocity of the core/shell pair. If -this compute is used with a fix command that performs thermostatting -then this bias will be subtracted from each atom, thermostatting of -the remaining center-of-mass velocity will be performed, and the bias -will be added back in. This means the thermostatting will effectively -be performed on the core/shell pairs, instead of on the individual -core and shell atoms. Thermostatting fixes that work in this way -include :doc:`fix nvt `, :doc:`fix temp/rescale -`, :doc:`fix temp/berendsen `, -and :doc:`fix langevin `. +velocity of the atoms. This "bias" is the velocity of the atom relative +to the center-of-mass velocity of the core/shell pair. If this compute +is used with a fix command that performs thermostatting then this bias +will be subtracted from each atom, thermostatting of the remaining +center-of-mass velocity will be performed, and the bias will be added +back in. This means the thermostatting will effectively be performed on +the core/shell pairs, instead of on the individual core and shell atoms. +Thermostatting fixes that work in this way include :doc:`fix nvt +`, :doc:`fix temp/rescale `, :doc:`fix +temp/berendsen `, and :doc:`fix langevin +`. The internal energy of core/shell pairs can be calculated by the -:doc:`compute temp/chunk ` command, if chunks are defined -as core/shell pairs. See the :doc:`Howto coreshell ` doc -page for more discussion on how to do this. +:doc:`compute temp/chunk ` command, if chunks are +defined as core/shell pairs. See the :doc:`Howto coreshell +` doc page for more discussion on how to do this. Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (symmertric tensor), which can be accessed by -indices 1--6. These values can be used by any command that uses -global scalar or vector values from a compute as input. +vector of length 6 (symmetric tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive". The vector +values are "extensive". The scalar value is in temperature :doc:`units `. The vector values are in energy :doc:`units `. diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst index 47725cdcbc..9f6bbfc89c 100644 --- a/doc/src/compute_temp_profile.rst +++ b/doc/src/compute_temp_profile.rst @@ -210,10 +210,10 @@ will be for most thermostats. Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/ramp - `, :doc:`compute temp/deform - `, :doc:`compute pressure - ` +:doc:`compute temp `, +:doc:`compute temp/ramp `, +:doc:`compute temp/deform `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst index d89a98fbea..643ca9d1dd 100644 --- a/doc/src/compute_temp_ramp.rst +++ b/doc/src/compute_temp_ramp.rst @@ -124,10 +124,10 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/profie - `, :doc:`compute temp/deform - `, :doc:`compute pressure - ` +:doc:`compute temp `, +:doc:`compute temp/profile `, +:doc:`compute temp/deform `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst index 12bc3f01a1..4193a0a7ec 100644 --- a/doc/src/compute_temp_region_eff.rst +++ b/doc/src/compute_temp_region_eff.rst @@ -38,7 +38,7 @@ contributions, as discussed by the :doc:`compute temp/eff ` command. Output info -"""""""""" +""""""""""" This compute calculates a global scalar (the temperature) and a global vector of length 6 (symmetric tensor), which can be accessed by From 79fd3852398c3f6d6c5eb737dd0125fa736f248b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 20:22:01 -0400 Subject: [PATCH 18/90] whitespace --- src/REPLICA/verlet_split.cpp | 2 +- src/REPLICA/verlet_split.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index b270ad445d..acc776efc3 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -237,7 +237,7 @@ void VerletSplit::init() tip4pflag = force->kspace->tip4pflag; // invoke parent Verlet init - + Verlet::init(); } diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 10835e0792..3528a1fe5f 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -40,7 +40,7 @@ class VerletSplit : public Verlet { int ratio; // ratio of Rspace procs to Kspace procs int *qsize, *qdisp, *xsize, *xdisp; // MPI gather/scatter params for block comm MPI_Comm block; // communicator within one block - + int tip4pflag; // 1 if Kspace method sets tip4pflag double **f_kspace; // copy of Kspace forces on Rspace procs From 9cd83a951370283555aabdf8c4c913c2ad0509d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 22:29:54 -0400 Subject: [PATCH 19/90] remove dead code --- src/LATBOLTZ/fix_lb_fluid.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp index 7b6e8cf22b..773f60cf0e 100644 --- a/src/LATBOLTZ/fix_lb_fluid.cpp +++ b/src/LATBOLTZ/fix_lb_fluid.cpp @@ -2416,7 +2416,6 @@ void FixLbFluid::dump(const bigint step) // Transpose local arrays to fortran-order for paraview output std::vector density_2_fort(size2); std::vector velocity_2_fort(size2 * 3); - int indexc = 0; for (int i = 0; i < subNbx + 3; i++) for (int j = 0; j < subNby + 3; j++) for (int k = 0; k < subNbz + 3; k++) { @@ -2424,7 +2423,6 @@ void FixLbFluid::dump(const bigint step) velocity_2_fort[0 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][0]; velocity_2_fort[1 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][1]; velocity_2_fort[2 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][2]; - indexc++; } MPI_File_write_all(dump_file_handle_raw, &density_2_fort[0], 1, fluid_density_2_mpitype, From 446b9ed7b370408c8cf5ca9639d18f4a4dccd539 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 22:32:29 -0400 Subject: [PATCH 20/90] make compatible with -DLAMMPS_BIGBIG --- src/MDI/fix_mdi_qm.cpp | 2 +- src/MDI/fix_mdi_qmmm.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 46071c5c90..e508315161 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -1114,7 +1114,7 @@ void FixMDIQM::unit_conversions() int compare_IDs(const int i, const int j, void *ptr) { - tagint *ids = (int *) ptr; + tagint *ids = (tagint *) ptr; if (ids[i] < ids[j]) return -1; if (ids[i] > ids[j]) return 1; return 0; diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp index d45290811f..dc5653bfce 100644 --- a/src/MDI/fix_mdi_qmmm.cpp +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -1962,7 +1962,7 @@ void FixMDIQMMM::unit_conversions() int compare_IDs(const int i, const int j, void *ptr) { - tagint *ids = (int *) ptr; + tagint *ids = (tagint *) ptr; if (ids[i] < ids[j]) return -1; if (ids[i] > ids[j]) return 1; return 0; From 4d6b998a7593fd2b5c4282cdeb130ad6dac485ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 00:00:27 -0400 Subject: [PATCH 21/90] flang may be called flang-new --- cmake/presets/clang.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index fce451d803..f55c5be44a 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -1,10 +1,10 @@ # preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes) # prefer flang over gfortran, if available -find_program(CLANG_FORTRAN NAMES flang gfortran f95) +find_program(CLANG_FORTRAN NAMES flang-new flang gfortran f95) set(ENV{OMPI_FC} ${CLANG_FORTRAN}) get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME) -if (_tmp_fc STREQUAL "flang") +if ((_tmp_fc STREQUAL "flang") OR (_tmp_fc STREQUAL "flang-new")) set(FC_STD_VERSION "-std=f2018") set(BUILD_MPI OFF) else() From 4a291f8bedd79cb8e4f1c6e93f1313cbd542fcc7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 00:59:06 -0400 Subject: [PATCH 22/90] spelling --- doc/src/Intro_authors.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 3 +++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index cc8bbb7ca7..78c8506421 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -51,7 +51,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - `Jacob R. Gissinger `_ - Stevens Institute of Technology - jgissing at stevens.edu - - reactive molecular dynamics, macromolecular systems, type labels + - reactive molecular dynamics, macro-molecular systems, type labels * - James Goff - SNL - jmgoff at sandia.gov @@ -59,7 +59,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - Megan McCarthy - SNL - megmcca at sandia.gov - - alloys, microstucture, machine learned potentials + - alloys, micro-structure, machine learned potentials * - Stan Moore - SNL - stamoor at sandia.gov diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index f1d9c0b748..ae4b52efee 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -407,6 +407,7 @@ Bybee bz Cadarache cadetblue +Caen Cagin calc calibrationfunctions @@ -1705,6 +1706,7 @@ jec Jeffers jewett Jewett +jgissing ji Jiang Jiao @@ -3550,6 +3552,7 @@ Steinhauser Stepaniants stepwise Stesmans +stevens stiffnesses Stillinger stk From f24b7c02edb0a6f51a7a9c97b018897d72388136 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:23:09 -0400 Subject: [PATCH 23/90] add label for plots selection --- tools/lammps-gui/chartviewer.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 8d5c3f3d56..71ba07de4c 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -82,6 +82,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : top->addWidget(menu); top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum)); top->addWidget(dummy); + top->addWidget(new QLabel("Plot:")); top->addWidget(smooth); top->addWidget(new QLabel(" Smooth:")); top->addWidget(window); From 5f58650d2c3129f2f35ac1a68f9c6304aab5b2c4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:23:34 -0400 Subject: [PATCH 24/90] update LAMMPS-GUI documentation for recent changes --- doc/src/Howto_lammps_gui.rst | 162 +++++++++++++---------- doc/src/JPG/lammps-gui-chart.png | Bin 89581 -> 108113 bytes doc/src/JPG/lammps-gui-prefs-accel.png | Bin 33733 -> 32436 bytes doc/src/JPG/lammps-gui-prefs-editor.png | Bin 41615 -> 39899 bytes doc/src/JPG/lammps-gui-prefs-general.png | Bin 61270 -> 60580 bytes doc/src/JPG/lammps-gui-prefs-image.png | Bin 47477 -> 44816 bytes 6 files changed, 91 insertions(+), 71 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index dc7d02425e..09ec0470a0 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -156,7 +156,7 @@ and then starts with an empty buffer in the *Editor* window. If arguments are given LAMMPS will use first command line argument as the file name for the *Editor* buffer and reads its contents into the buffer, if the file exists. All further arguments are ignored. Files can also be opened via -the ``File`` menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut +the *File* menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut or by drag-and-drop of a file from a graphical file manager into the editor window. If a file extension (e.g. ``.lmp``) has been registered with the graphical environment to launch LAMMPS-GUI, an existing input file can @@ -174,7 +174,7 @@ Running LAMMPS ^^^^^^^^^^^^^^ From within the LAMMPS-GUI main window LAMMPS can be started either from -the ``Run`` menu using the ``Run LAMMPS from Editor Buffer`` entry, by +the *Run* menu using the *Run LAMMPS from Editor Buffer* entry, by the keyboard shortcut `Ctrl-Enter` (`Command-Enter` on macOS), or by clicking on the green "Run" button in the status bar. All of these operations causes LAMMPS to process the entire input script in the @@ -189,7 +189,7 @@ using the contents of the input buffer for the run (via the interface), and **not** the original file it was read from. Thus, if there are unsaved changes in the buffer, they *will* be used. As an alternative, it is also possible to run LAMMPS by reading the contents -of a file from the ``Run LAMMPS from File`` menu entry or with +of a file from the *Run LAMMPS from File* menu entry or with `Ctrl-Shift-Enter`. This option may be required in some rare cases where the input uses some functionality that is not compatible with running LAMMPS from a string buffer. For consistency, any unsaved @@ -203,7 +203,7 @@ before LAMMPS can be run from a file. While LAMMPS is running, the contents of the status bar change. On the left side there is a text indicating that LAMMPS is running, which also indicates the number of active threads, when thread-parallel -acceleration was selected in the ``Preferences`` dialog. On the right +acceleration was selected in the *Preferences* dialog. On the right side, a progress bar is shown that displays the estimated progress for the current :doc:`run ` or :doc:`minimize ` command. @@ -230,8 +230,8 @@ Up to three additional windows may open during a run: More information on those windows and how to adjust their behavior and contents is given below. -An active LAMMPS run can be stopped cleanly by using either the ``Stop -LAMMPS`` entry in the ``Run`` menu, the keyboard shortcut `Ctrl-/` +An active LAMMPS run can be stopped cleanly by using either the *Stop +LAMMPS* entry in the *Run* menu, the keyboard shortcut `Ctrl-/` (`Command-/` on macOS), or by clicking on the red button in the status bar. This will cause the running LAMMPS process to complete the current timestep (or iteration for energy minimization) and then complete the @@ -261,7 +261,7 @@ The runs are counted and the run number for the current run is displayed in the window title. It is possible to change the behavior of LAMMPS-GUI in the preferences dialog to create a *new* *Output* window for every run or to not show the current *Output* window. It is also -possible to show or hide the *current* *Output* window from the ``View`` +possible to show or hide the *current* *Output* window from the *View* menu. The text in the *Output* window is read-only and cannot be modified, but @@ -298,18 +298,36 @@ plot of thermodynamic output of the LAMMPS calculation as shown below. The drop down menu on the top right allows selection of different properties that are computed and written to thermo output. Only one -property can be shown at a time. The plots are updated with new data as -the run progresses, so they can be used to visually monitor the -evolution of available properties. The window title shows the current -run number that this chart window corresponds to. Same as for the -*Output* window, the chart window is replaced on each new run, but the -behavior can be changed in the preferences dialog. +property can be shown at a time. The plots are updated regularly with +new data as the run progresses, so they can be used to visually monitor +the evolution of available properties. The update interval can be set +in the *Preferences* dialog. By default, the raw data for the selected +property is plotted as a blue graph. As soon as there are a sufficient +number of data points, there will be a second graph shown in red with a +smoothed version of the data. From the drop down menu on the top left, +you can select whether to plot only the raw data, only the smoothed +data or both. The smoothing uses a `Savitzky-Golay convolution filter +`_ The +window width (left) and order (right) parameters can be set in the boxes +next to the drop down menu. Default settings are 10 and 4 which means +that the smoothing window includes 10 points each to the left and the +right of the current data point and a fourth order polynomial is fit to +the data in the window. + +You can use the mouse to zoom into the graph (hold the left button and +drag to mark an area) or zoom out (right click) and you can reset the +view with a click to the "lens" button next to the data drop down menu. + +The window title shows the current run number that this chart window +corresponds to. Same as for the *Output* window, the chart window is +replaced on each new run, but the behavior can be changed in the +*Preferences* dialog. .. versionadded:: 1.6 Support for YAML export added -From the ``File`` menu on the top left, it is possible to save an image +From the *File* menu on the top left, it is possible to save an image of the currently displayed plot or export the data in either plain text columns (for use by plotting tools like `gnuplot `_ or `grace @@ -362,7 +380,7 @@ Variable Info During a run, it may be of interest to monitor the value of input script variables, for example to monitor the progress of loops. This can be -done by enabling the "Variables Window" in the ``View`` menu or by using +done by enabling the "Variables Window" in the *View* menu or by using the `Ctrl-Shift-W` keyboard shortcut. This shows info similar to the :doc:`info variables ` command in a separate window as shown below. @@ -375,7 +393,7 @@ Like for the *Output* and *Charts* windows, its content is continuously updated during a run. It will show "(none)" if there are no variables defined. Note that it is also possible to *set* :doc:`index style variables `, that would normally be set via command line -flags, via the "Set Variables..." dialog from the ``Run`` menu. +flags, via the "Set Variables..." dialog from the *Run* menu. LAMMPS-GUI automatically defines the variable "gui_run" to the current value of the run counter. That way it is possible to automatically record a separate log for each run attempt by using the command @@ -392,7 +410,7 @@ at the beginning of an input file. That would record logs to files Snapshot Image Viewer --------------------- -By selecting the ``Create Image`` entry in the ``Run`` menu, or by +By selecting the *Create Image* entry in the *Run* menu, or by hitting the `Ctrl-I` (`Command-I` on macOS) keyboard shortcut, or by clicking on the "palette" button in the status bar of the *Editor* window, LAMMPS-GUI sends a custom :doc:`write_dump image ` @@ -429,7 +447,7 @@ diameters are all the same. Buttons for toggling shininess and re-centering were added. The default image size, some default image quality settings, the view -style and some colors can be changed in the ``Preferences`` dialog +style and some colors can be changed in the *Preferences* dialog window. From the image viewer window further adjustments can be made: actual image size, high-quality (SSAO) rendering, anti-aliasing, view style, display of box or axes, zoom factor. The view of the system can @@ -441,14 +459,14 @@ display updated. The small palette icon on the top left is colored while LAMMPS is running to render the new image; it is grayed out when LAMMPS is finished. When there are many atoms to render and high quality images with anti-aliasing are requested, re-rendering may take -several seconds. From the ``File`` menu of the image window, the +several seconds. From the *File* menu of the image window, the current image can be saved to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the image into another application. .. versionadded:: 1.6 -From the ``File`` menu it is also possible to copy the current +From the *File* menu it is also possible to copy the current :doc:`dump image ` and :doc:`dump_modify ` commands to the clipboard so they can be pasted into a LAMMPS input file so that the visualization settings of the snapshot image can be repeated @@ -469,7 +487,7 @@ save or not save the buffer contents to a file. .. versionadded:: 1.6 The editor has an auto-save mode that can be enabled or disabled in the -``Preferences`` dialog. In auto-save mode, the editor buffer is +*Preferences* dialog. In auto-save mode, the editor buffer is automatically saved before running LAMMPS or before exiting LAMMPS-GUI. Context Specific Word Completion @@ -486,7 +504,7 @@ a word have been typed. The word can then be completed through selecting an entry by scrolling up and down with the cursor keys and selecting with the 'Enter' key or by clicking on the entry with the mouse. The automatic completion -pop-up can be disabled in the ``Preferences`` dialog, but the completion +pop-up can be disabled in the *Preferences* dialog, but the completion can still be requested manually by either hitting the 'Shift-TAB' key or by right-clicking with the mouse and selecting the option from the context menu. Most of the completion information is retrieved from the @@ -504,7 +522,7 @@ whitespace padding to commands, type specifiers, IDs and names. This reformatting is performed manually by hitting the 'Tab' key. It is also possible to have this done automatically when hitting the 'Enter' key to start a new line. This feature can be turned on or off in the -``Preferences`` dialog for ``Editor Settings`` with the +*Preferences* dialog for *Editor Settings* with the "Reformat with 'Enter'" checkbox. The amount of padding for multiple categories can be adjusted in the same dialog. @@ -566,56 +584,55 @@ for confirmation before continuing, since large restart files may require large amounts of RAM since the entire system must be read into RAM. Thus restart file for large simulations that have been run on an HPC cluster may overload a laptop or local -workstation. The ``Show Details...`` button will display a rough +workstation. The *Show Details...* button will display a rough estimate of the additional memory required. Menu ---- -The menu bar has entries ``File``, ``Edit``, ``Run``, ``View``, and -``About``. Instead of using the mouse to click on them, the individual +The menu bar has entries *File*, *Edit*, *Run*, *View*, and +*About*. Instead of using the mouse to click on them, the individual menus can also be activated by hitting the `Alt` key together with the corresponding underlined letter, that is `Alt-F` activates the -``File`` menu. For the corresponding activated sub-menus, the key +*File* menu. For the corresponding activated sub-menus, the key corresponding the underlined letters can be used to select entries instead of using the mouse. File ^^^^ -The ``File`` menu offers the usual options: +The *File* menu offers the usual options: -- ``New`` clears the current buffer and resets the file name to ``*unknown*`` -- ``Open`` opens a dialog to select a new file for editing in the *Editor* -- ``View`` opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above. -- ``Inspect restart`` opens a dialog to select a file. If that file is a :doc:`LAMMPS restart ` three windows with :ref:`information about the file are opened `. -- ``Save`` saves the current file; if the file name is ``*unknown*`` +- *New* clears the current buffer and resets the file name to ``*unknown*`` +- *Open* opens a dialog to select a new file for editing in the *Editor* +- *View* opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above. +- *Inspect restart* opens a dialog to select a file. If that file is a :doc:`LAMMPS restart ` three windows with :ref:`information about the file are opened `. +- *Save* saves the current file; if the file name is ``*unknown*`` a dialog will open to select a new file name -- ``Save As`` opens a dialog to select and new file name (and folder, if +- *Save As* opens a dialog to select and new file name (and folder, if desired) and saves the buffer to it. Writing the buffer to a different folder will also switch the current working directory to that folder. -- ``Quit`` exits LAMMPS-GUI. If there are unsaved changes, a dialog will +- *Quit* exits LAMMPS-GUI. If there are unsaved changes, a dialog will appear to either cancel the operation, or to save, or to not save the modified buffer. -In addition, up to 5 recent file names will be listed after the ``Open`` +In addition, up to 5 recent file names will be listed after the *Open* entry that allows re-opening recently opened files. This list is stored when quitting and recovered when starting again. Edit ^^^^ -The ``Edit`` menu offers the usual editor functions like ``Undo``, -``Redo``, ``Cut``, ``Copy``, ``Paste``. It can also open a -``Preferences`` dialog (keyboard shortcut `Ctrl-P`) and allows deletion -of all stored preferences and settings, so they are reset to their -default values. +The *Edit* menu offers the usual editor functions like *Undo*, *Redo*, +*Cut*, *Copy*, *Paste*. It can also open a *Preferences* dialog +(keyboard shortcut `Ctrl-P`) and allows deleting all stored preferences +and settings, so they are reset to their default values. Run ^^^ -The ``Run`` menu has options to start and stop a LAMMPS process. Rather +The *Run* menu has options to start and stop a LAMMPS process. Rather than calling the LAMMPS executable as a separate executable, the LAMMPS-GUI is linked to the LAMMPS library and thus can run LAMMPS internally through the :ref:`LAMMPS C-library interface ` @@ -635,11 +652,11 @@ from a string buffer. The LAMMPS calculations are run in a concurrent thread so that the GUI can stay responsive and be updated during the run. The GUI can retrieve data from the running LAMMPS instance and tell it to stop at the next -timestep. The ``Stop LAMMPS`` entry will do this by calling the +timestep. The *Stop LAMMPS* entry will do this by calling the :cpp:func:`lammps_force_timeout` library function, which is equivalent to a :doc:`timer timeout 0 ` command. -The ``Set Variables...`` entry opens a dialog box where +The *Set Variables...* entry opens a dialog box where :doc:`index style variables ` can be set. Those variables are passed to the LAMMPS instance when it is created and are thus set *before* a run is started. @@ -648,23 +665,23 @@ set *before* a run is started. :align: center :scale: 75% -The ``Set Variables`` dialog will be pre-populated with entries that +The *Set Variables* dialog will be pre-populated with entries that are set as index variables in the input and any variables that are used but not defined, if the built-in parser can detect them. New -rows for additional variables can be added through the ``Add Row`` -button and existing rows can be deleted by clicking on the ``X`` icons +rows for additional variables can be added through the *Add Row* +button and existing rows can be deleted by clicking on the *X* icons on the right. -The ``Create Image`` entry will send a :doc:`dump image ` +The *Create Image* entry will send a :doc:`dump image ` command to the LAMMPS instance, read the resulting file, and show it -in an ``Image Viewer`` window. +in an *Image Viewer* window. -The ``View in OVITO`` entry will launch `OVITO `_ +The *View in OVITO* entry will launch `OVITO `_ with a :doc:`data file ` containing the current state of the system. This option is only available if LAMMPS-GUI can find the OVITO executable in the system path. -The ``View in VMD`` entry will launch VMD with a :doc:`data file +The *View in VMD* entry will launch VMD with a :doc:`data file ` containing the current state of the system. This option is only available if LAMMPS-GUI can find the VMD executable in the system path. @@ -672,24 +689,24 @@ system path. View ^^^^ -The ``View`` menu offers to show or hide additional windows with log +The *View* menu offers to show or hide additional windows with log output, charts, slide show, variables, or snapshot images. The default settings for their visibility can be changed in the -``Preferences dialog``. +*Preferences* dialog. About ^^^^^ -The ``About`` menu finally offers a couple of dialog windows and an +The *About* menu finally offers a couple of dialog windows and an option to launch the LAMMPS online documentation in a web browser. The -``About LAMMPS-GUI`` entry displays a dialog with a summary of the +*About LAMMPS-GUI* entry displays a dialog with a summary of the configuration settings of the LAMMPS library in use and the version -number of LAMMPS-GUI itself. The ``Quick Help`` displays a dialog with -a minimal description of LAMMPS-GUI. The ``LAMMPS-GUI Howto`` entry +number of LAMMPS-GUI itself. The *Quick Help* displays a dialog with +a minimal description of LAMMPS-GUI. The *LAMMPS-GUI Howto* entry will open this documentation page from the online documentation in a web -browser window. The ``LAMMPS Manual`` entry will open the main page of +browser window. The *LAMMPS Manual* entry will open the main page of the LAMMPS online documentation in a web browser window. -The ``LAMMPS Tutorial`` entry will open the main page of the set of +The *LAMMPS Tutorial* entry will open the main page of the set of LAMMPS tutorials authored and maintained by Simon Gravelle at https://lammpstutorials.github.io/ in a web browser window. @@ -698,7 +715,7 @@ https://lammpstutorials.github.io/ in a web browser window. Preferences ----------- -The ``Preferences`` dialog allows customization of the behavior and +The *Preferences* dialog allows customization of the behavior and look of LAMMPS-GUI. The settings are grouped and each group is displayed within a tab. @@ -745,7 +762,7 @@ General Settings: otherwise each command will create a new image window. - *Path to LAMMPS Shared Library File:* this option is only visible when LAMMPS-GUI was compiled to load the LAMMPS library at run time - instead of being linked to it directly. With the ``Browse..`` button + instead of being linked to it directly. With the *Browse..* button or by changing the text, a different shared library file with a different compilation of LAMMPS with different settings or from a different version can be loaded. After this setting was changed, @@ -755,16 +772,19 @@ General Settings: log) of the application can be set. - *Select Text Font:* Opens a font selection dialog where the type and size for the text editor and log font of the application can be set. -- *GUI update interval:* Allows to set the time interval between GUI and - data updates during a LAMMPS run in milliseconds. The default is to - update the GUI every 10 milliseconds. This is good for many cases. - Set this to 100 milliseconds or more if LAMMPS-GUI consumes too many - resources during a run. For LAMMPS runs that run *very* fast (for - example in tutorial examples), however, data may be missed and through - lowering this interval, this can be corrected. However, this will - make the GUI use more resources, which may be a problem on some - computers with slower CPUs and a small number of CPU cores. This +- *Data update interval:* Allows to set the time interval between data + updates during a LAMMPS run in milliseconds. The default is to update + the data (for charts and output window) every 10 milliseconds. This + is good for many cases. Set this to 100 milliseconds or more if + LAMMPS-GUI consumes too many resources during a run. For LAMMPS runs + that run *very* fast (for example in tutorial examples), however, data + may be missed and through lowering this interval, this can be + corrected. However, this will make the GUI use more resources. This setting may be changed to a value between 1 and 1000 milliseconds. +- *Charts update interval:* Allows to set the time interval between redrawing + the plots in the *Charts* window in milliseconds. The default is to + redraw the plots every 500 milliseconds. This is just for the drawing, + data collection is managed with the previous setting. Accelerators: ^^^^^^^^^^^^^ @@ -780,7 +800,7 @@ Snapshot Image: ^^^^^^^^^^^^^^^ This tab allows setting defaults for the snapshot images displayed in -the ``Image Viewer`` window, such as its dimensions and the zoom factor +the *Image Viewer* window, such as its dimensions and the zoom factor applied. The *Antialias* switch will render images with twice the number of pixels for width and height and then smoothly scale the image back to the requested size. 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