diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eac2cc87c2..5b29fb6047 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -510,6 +510,14 @@ if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_T endif() endif() +find_package(CURL QUIET COMPONENTS HTTP HTTPS) +option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) +if(WITH_CURL) + find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) + target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) + target_link_libraries(lammps PRIVATE CURL::libcurl) +endif() + # tweak jpeg library names to avoid linker errors with MinGW cross-compilation set(JPEG_NAMES libjpeg libjpeg-62) find_package(JPEG QUIET) diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake index 745c1de026..b943a0345e 100644 --- a/cmake/Modules/Packages/COLVARS.cmake +++ b/cmake/Modules/Packages/COLVARS.cmake @@ -24,6 +24,12 @@ target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR}) target_link_libraries(lammps PRIVATE colvars) +if(BUILD_OMP) + # Enable OpenMP for Colvars as well + target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS}) + target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX) +endif() + if(COLVARS_DEBUG) # Need to export the define publicly to be valid in interface code target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG) diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh index ea2fb7fb10..276da019ae 100755 --- a/cmake/packaging/build_linux_tgz.sh +++ b/cmake/packaging/build_linux_tgz.sh @@ -2,9 +2,10 @@ APP_NAME=lammps-gui DESTDIR=${PWD}/../LAMMPS_GUI +VERSION="$1" echo "Delete old files, if they exist" -rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64.tar.gz +rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64*.tar.gz echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" @@ -71,7 +72,7 @@ do \ done pushd .. -tar -czvvf LAMMPS_GUI-Linux-amd64.tar.gz LAMMPS_GUI +tar -czvvf LAMMPS_GUI-Linux-amd64-${VERSION}.tar.gz LAMMPS_GUI popd echo "Cleanup dir" diff --git a/cmake/packaging/build_macos_dmg.sh b/cmake/packaging/build_macos_dmg.sh index 4da3e40eaf..6e6877d2dd 100755 --- a/cmake/packaging/build_macos_dmg.sh +++ b/cmake/packaging/build_macos_dmg.sh @@ -1,9 +1,10 @@ #!/bin/bash APP_NAME=lammps-gui +VERSION="$1" echo "Delete old files, if they exist" -rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch.dmg +rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch*.dmg echo "Create initial dmg file with macdeployqt" macdeployqt lammps-gui.app -dmg @@ -96,12 +97,12 @@ sync echo "Unmount modified disk image and convert to compressed read-only image" hdiutil detach "${DEVICE}" -hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch.dmg" +hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg" echo "Attach icon to .dmg file" echo "read 'icns' (-16455) \"lammps-gui.app/Contents/Resources/lammps.icns\";" > icon.rsrc -Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch.dmg -SetFile -a C LAMMPS_GUI-macOS-multiarch.dmg +Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg +SetFile -a C LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg rm icon.rsrc echo "Delete temporary disk images" diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index d02b9cf761..1d7a2ce146 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -3,9 +3,10 @@ APP_NAME=lammps-gui DESTDIR=${PWD}/LAMMPS_GUI SYSROOT="$1" +VERSION="$2" echo "Delete old files, if they exist" -rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64.zip +rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64*.zip echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" @@ -60,5 +61,5 @@ cat > ${DESTDIR}/bin/qt.conf < ...\fR or +\fB\-restart2info ...\fR +Write information about the previously written by +.B LAMMPS +to the screen and immediately exit. Following +argument, additional keywords for the +.B LAMMPS +"info" command may be added to increase the amount of information +written. By default "system" "group" "fix" "compute" are already +set. See the +.B LAMMPS +manual for details on the "info" command. +.TP +.TP \fB\-sc \fR or \fB\-screen \fR Specify a file for .B LAMMPS diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 8e103b089a..e95c5b97d9 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -153,7 +153,12 @@ development headers to compile (if those are not found locally a recent version of that library will be downloaded and compiled along with LAMMPS and the test programs) and will download and compile a specific version of the `GoogleTest `_ C++ -test framework that is used to implement the tests. +test framework that is used to implement the tests. Those unit tests +may be combined with memory access and leak checking with valgrind +(see below for how to enable it). In that case, running so-called +death tests will create a lot of false positives and thus they can be +disabled by configuring compilation with the additional setting +``-D SKIP_DEATH_TESTS=on``. .. admonition:: Software version and LAMMPS configuration requirements :class: note diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index b6aa6e4114..2abe6c4678 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -8,7 +8,8 @@ explains how to do this for building both with CMake and make. * `FFT library`_ for use with the :doc:`kspace_style pppm ` command * `Size of LAMMPS integer types and size limits`_ * `Read or write compressed files`_ -* `Output of JPG, PNG, and move files` via the :doc:`dump image ` or :doc:`dump movie ` commands +* `Output of JPEG, PNG, and movie files`_ via the :doc:`dump image ` or :doc:`dump movie ` commands +* `Support for downloading files`_ * `Memory allocation alignment`_ * `Workaround for long long integers`_ * `Exception handling when using LAMMPS as a library`_ to capture errors @@ -19,7 +20,7 @@ explains how to do this for building both with CMake and make. .. _cxx11: C++11 standard compliance ------------------------------------------- +------------------------- A C++11 standard compatible compiler is a requirement for compiling LAMMPS. LAMMPS version 3 March 2020 is the last version compatible with the previous @@ -31,12 +32,16 @@ flags to enable C++11 compliance. Example for GNU c++ 4.8.x: CCFLAGS = -g -O3 -std=c++11 +Individual packages may require compliance with a later C++ standard +like C++14 or C++17. These requirements will be documented with the +:doc:`individual packages `. + ---------- .. _fft: FFT library ---------------------- +----------- When the KSPACE package is included in a LAMMPS build, the :doc:`kspace_style pppm ` command performs 3d FFTs which @@ -341,8 +346,8 @@ in whichever ``lib/gpu/Makefile`` is used must be the same as above. .. _graphics: -Output of JPG, PNG, and movie files --------------------------------------------------- +Output of JPEG, PNG, and movie files +------------------------------------ The :doc:`dump image ` command has options to output JPEG or PNG image files. Likewise, the :doc:`dump movie ` command @@ -356,9 +361,9 @@ requires the following settings: .. code-block:: bash -D WITH_JPEG=value # yes or no - # default = yes if CMake finds JPEG files, else no + # default = yes if CMake finds JPEG development files, else no -D WITH_PNG=value # yes or no - # default = yes if CMake finds PNG and ZLIB files, else no + # default = yes if CMake finds PNG and ZLIB development files, else no -D WITH_FFMPEG=value # yes or no # default = yes if CMake can find ffmpeg, else no @@ -446,12 +451,58 @@ during a run. available using a compression library instead, which is what the :ref:`COMPRESS package ` enables. +-------------------------------------------------- + +.. _libcurl: + +Support for downloading files +----------------------------- + +.. versionadded:: TBD + +The :doc:`geturl command ` command uses the `the libcurl library +`_ to download files. This requires that +LAMMPS is compiled accordingly which needs the following settings: + +.. tabs:: + + .. tab:: CMake build + + .. code-block:: bash + + -D WITH_CURL=value # yes or no + # default = yes if CMake finds CURL development files, else no + + Usually these settings are all that is needed. If CMake cannot + find the graphics header, library, executable files, you can set + these variables: + + .. code-block:: bash + + -D CURL_INCLUDE_DIR=path # path to folder which contains curl.h header file + -D CURL_LIBRARY=path # path to libcurls.a (.so) file + + .. tab:: Traditional make + + .. code-block:: make + + LMP_INC = -DLAMMPS_CURL + + CURL_INC = -I/usr/local/include # path to curl folder with curl.h + CURL_PATH = -L/usr/lib # paths to libcurl.a(.so) if make cannot find it + CURL_LIB = -lcurl # library names + + As with CMake, you do not need to set ``CURL_INC`` or ``CURL_PATH``, + if make can find the libcurl header and library files in their + default system locations. You must specify ``CURL_LIB`` with a + paths or linker flags to link to libcurl. + ---------- .. _align: Memory allocation alignment ---------------------------------------- +--------------------------- This setting enables the use of the "posix_memalign()" call instead of "malloc()" when LAMMPS allocates large chunks of memory. Vector diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 4a035f5b41..cb31369501 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -54,6 +54,7 @@ table above. * :doc:`echo ` * :doc:`fix ` * :doc:`fix_modify ` + * :doc:`geturl ` * :doc:`group ` * :doc:`if ` * :doc:`improper_coeff ` diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 1283bcfa5a..dc7d02425e 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -98,10 +98,26 @@ get access to the other included executables. Linux on x86\_64 ^^^^^^^^^^^^^^^^ -After downloading and unpacking the +For Linux with x86\_64 CPU there are currently two variants. The first +is compiled on Ubuntu 20.04LTS, is using some wrapper scripts, and +should be compatible with more recent Linux distributions. After +downloading and unpacking the ``LAMMPS-Linux-x86_64-GUI-.tar.gz`` package. You can switch into the "LAMMPS_GUI" folder and execute "./lammps-gui" directly. +The second variant uses `flatpak `_ and +requires the flatpak management and runtime software to be installed. +After downloading the ``LAMMPS-GUI-Linux-x86_64-GUI-.tar.gz`` +flatpak bundle, you can install it with ``flatpak install --user +LAMMPS-GUI-Linux-x86_64-GUI-.tar.gz``. After installation, +LAMMPS-GUI should be integrated into your desktop environment under +"Applications > Science" but also can be launched from the console with +``flatpak run org.lammps.lammps-gui``. The flatpak bundle also includes +the console LAMMPS executable ``lmp`` which can be launched to run +simulations with, for example: ``flatpak run --command=lmp +org.lammps.lammps-gui -in in.melt``. + + Compiling from Source ^^^^^^^^^^^^^^^^^^^^^ @@ -371,6 +387,8 @@ record a separate log for each run attempt by using the command at the beginning of an input file. That would record logs to files ``logfile-1.txt``, ``logfile-2.txt``, and so on for successive runs. +.. _snapshot_viewer: + Snapshot Image Viewer --------------------- @@ -400,10 +418,16 @@ 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. -.. image:: JPG/lammps-gui-image.png +.. figure:: JPG/lammps-gui-image.png :align: center :scale: 50% + 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: @@ -442,6 +466,12 @@ 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. + Context Specific Word Completion ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -471,11 +501,12 @@ Line Reformatting The editor supports reformatting lines according to the syntax in order to have consistently aligned lines. This primarily means adding whitespace padding to commands, type specifiers, IDs and names. This -reformatting is performed by default when hitting the 'Enter' key to -start a new line. This feature can be turned on or off in the -``Preferences`` dialog, but it can still be manually performed by -hitting the 'TAB' key. The amount of padding can be adjusted in the -``Preferences`` dialog for the *Editor*. +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 +"Reformat with 'Enter'" checkbox. The amount of padding for multiple +categories can be adjusted in the same dialog. Internally this functionality is achieved by splitting the line into "words" and then putting it back together with padding added where the @@ -504,13 +535,40 @@ keyboard, the first of those entries is chosen. 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. -This is a convenient way to view the contents of files that are -referenced in the input. The file viewer also supports on-the-fly +If the file is a LAMMPS restart file, instead the menu entry offers to +:ref:`inspect the restart `. + +The text viewer is a convenient way to view the contents of files that +are referenced in the input. The file viewer also supports on-the-fly decompression based on the file name suffix in a :ref:`similar fashion as available with LAMMPS `. If the necessary decompression program is missing or the file cannot be decompressed, the viewer window will contain a corresponding message. +.. _inspect_restart: + +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 +:doc:`info command ` with system information stored in the +restart. The second window is text viewer containing a data file +generated with a :doc:`write_data command `. The third +window is a :ref:`Snapshot Image Viewer ` containing a +visualization of the system in the restart. + +If the restart file is larger than 250 MBytes, a dialog will ask +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 +estimate of the additional memory required. + Menu ---- @@ -530,6 +588,7 @@ 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*`` a dialog will open to select a new file name - ``Save As`` opens a dialog to select and new file name (and folder, if @@ -696,13 +755,15 @@ 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 most cases. - For LAMMPS runs that run *very* fast, 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 +- *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 setting may be changed to a value between 1 and 1000 milliseconds. Accelerators: @@ -719,18 +780,23 @@ 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 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. This produces higher quality images -with smoother edges at the expense of requiring more CPU time to -render the image. The *HQ Image mode* option turns on screen space -ambient occlusion (SSAO) mode when rendering images. This is also -more time consuming, but produces a more 'spatial' representation of -the system shading of atoms by their depth. The *VDW Style* checkbox -selects whether atoms are represented by space filling spheres when -checked or by smaller spheres and sticks. Finally there are a couple -of drop down lists to select the background and box colors. +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. This produces higher quality images with +smoother edges at the expense of requiring more CPU time to render the +image. The *HQ Image mode* option turns on screen space ambient +occlusion (SSAO) mode when rendering images. This is also more time +consuming, but produces a more 'spatial' representation of the system +shading of atoms by their depth. The *Shiny Image mode* option will +render objects with a shiny surface when enabled. Otherwise the +surfaces will be matted. The *Show Box* option selects whether the +system box is drawn as a colored set of sticks. Similarly, the *Show +Axes* option selects whether a representation of the three system axes +will be drawn as colored sticks. The *VDW Style* checkbox selects +whether atoms are represented by space filling spheres when checked or +by smaller spheres and sticks. Finally there are a couple of drop down +lists to select the background and box colors. Editor Settings: ^^^^^^^^^^^^^^^^ @@ -741,9 +807,11 @@ ranges, IDs (e.g. for fixes), and names (e.g. for groups). The value set is the minimum width for the text element and it can be chosen in the range between 1 and 32. -The two settings which follow enable or disable the automatic -reformatting when hitting the 'Enter' key and the automatic display of -the completion pop-up window. +The three settings which follow enable or disable the automatic +reformatting when hitting the 'Enter' key, the automatic display of +the completion pop-up window, and whether auto-save mode is enabled. +In auto-save mode the editor buffer is saved before a run or before +exiting LAMMPS-GUI. ----------- diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index 5de8b000a1..a5aceb7437 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -14,7 +14,13 @@ choices among them. The :doc:`dump image ` and :doc:`dump movie ` styles can output internally rendered images or convert them to a movie -during the MD run. +during the MD run. It is also possible to create visualizations from +LAMMPS inputs or restart file with the :doc:`LAMMPS-GUI +`, which uses the :doc:`dump image ` +command internally. The ``Snapshot Image Viewer`` can be used to +adjust the visualization of the system interactively and then export +the corresponding LAMMPS commands to the clipboard to be inserted +into input files. Programs included with LAMMPS as auxiliary tools can convert between LAMMPS format files and other formats. See the :doc:`Tools diff --git a/doc/src/JPG/lammps-gui-image.png b/doc/src/JPG/lammps-gui-image.png index 48b9fd1ce3..969aadce0b 100644 Binary files a/doc/src/JPG/lammps-gui-image.png and b/doc/src/JPG/lammps-gui-image.png differ diff --git a/doc/src/JPG/lammps-gui-prefs-accel.png b/doc/src/JPG/lammps-gui-prefs-accel.png index 3cab94136a..25820c8d44 100644 Binary files a/doc/src/JPG/lammps-gui-prefs-accel.png and b/doc/src/JPG/lammps-gui-prefs-accel.png differ diff --git a/doc/src/JPG/lammps-gui-prefs-editor.png b/doc/src/JPG/lammps-gui-prefs-editor.png index 5d2fe50380..5b5cffe209 100644 Binary files a/doc/src/JPG/lammps-gui-prefs-editor.png and b/doc/src/JPG/lammps-gui-prefs-editor.png differ diff --git a/doc/src/JPG/lammps-gui-prefs-general.png b/doc/src/JPG/lammps-gui-prefs-general.png index 765ba8f84d..bfc9556995 100644 Binary files a/doc/src/JPG/lammps-gui-prefs-general.png and b/doc/src/JPG/lammps-gui-prefs-general.png differ diff --git a/doc/src/JPG/lammps-gui-prefs-image.png b/doc/src/JPG/lammps-gui-prefs-image.png index b87e8f2d20..7dd9e06653 100644 Binary files a/doc/src/JPG/lammps-gui-prefs-image.png and b/doc/src/JPG/lammps-gui-prefs-image.png differ diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 4f85537b35..b8f049ce01 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 79c363d009..ff466d3b8a 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -22,6 +22,7 @@ letter abbreviation can be used: * :ref:`-ro or -reorder ` * :ref:`-r2data or -restart2data ` * :ref:`-r2dump or -restart2dump ` +* :ref:`-r2info or -restart2info ` * :ref:`-sc or -screen ` * :ref:`-sr or skiprun ` * :ref:`-sf or -suffix ` @@ -503,6 +504,37 @@ e.g. the *nfile* and *fileper* keywords. See the ---------- +.. _restart2info: + +**-restart2info restartfile keyword ...** + +.. versionadded:: TBD + +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 +run: + +.. code-block:: LAMMPS + + read_restart restartfile + info system group computes fixes + +The specified restartfile name may contain the wild-card character "\*". +The restartfile name may also contain the wild-card character "%". The +meaning of these characters is explained on the :doc:`read_restart +` documentation. The use of "%" means that a parallel +restart file can be read. Note that a filename such as file.\* may need +to be enclosed in quotes or the "\*" character prefixed with a backslash +("\") to avoid shell expansion of the "\*" character. + +Optional keywords may follow the restartfile argument. These must be +valid keywords for the :doc:`info command `. The most useful +ones - *system*, *group*, *computes*, and *fixes* - are already applied. +Appending keywords like *coeffs* or *communication* may provide +additional useful information stored in the restart file. + +---------- + .. _screen: **-screen file** diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 060fd9f89d..1c16d370b9 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,7 +92,7 @@ Miscellaneous tools * :ref:`emacs ` * :ref:`i-PI ` * :ref:`kate ` - * :ref:`LAMMPS GUI ` + * :ref:`LAMMPS-GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` * :ref:`singularity/apptainer ` @@ -524,6 +524,7 @@ The LAMMPS-GUI has been successfully compiled and tested on: - Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.7 - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS +- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.40, Qt version 6.7 - Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS .. _lammps_gui_install: @@ -532,14 +533,28 @@ The LAMMPS-GUI has been successfully compiled and tested on: Pre-compiled executables ^^^^^^^^^^^^^^^^^^^^^^^^ -Pre-compiled LAMMPS executable packages that include the GUI are currently -available from https://download.lammps.org/static or -https://github.com/lammps/lammps/releases. You can unpack the archives -(or mount the macOS disk image) and run the GUI directly in place. The -folder may also be moved around and added to the ``PATH`` environment -variable so the executables will be found automatically. The LAMMPS-GUI -executable is called ``lammps-gui`` and either takes no arguments or -attempts to load the first argument as LAMMPS input file. +Pre-compiled LAMMPS executable packages that include the GUI are +currently available from https://download.lammps.org/static or +https://github.com/lammps/lammps/releases. For Windows, you need to +download and then run the application installer. For macOS you download +and mount the disk image and then drag the application bundle to the +Applications folder. For Linux (x86_64) you currently have two +options: 1) you can download the tar.gz archive, unpack it and run the +GUI directly in place. The ``LAMMPS_GUI`` folder may also be moved +around and added to the ``PATH`` environment variable so the executables +will be found automatically. 2) you can download the `Flatpak file +`_ and then install it locally with the +*flatpak* command: ``flatpak install --user +LAMMPS-Linux-x86_64-GUI-.flatpak`` and run it with ``flatpak +run org.lammps.lammps-gui``. The flatpak bundle also includes the +command line version of LAMMPS and some LAMMPS tools like msi2lmp. The +can be launched by using the ``--command`` flag. For example to run +LAMMPS directly on the ``in.lj`` benchmark input you would type in the +``bench`` folder: ``flatpak run --command=lmp -in in.lj`` The flatpak +version should also appear in the applications menu of standard desktop +environments. The LAMMPS-GUI executable is called ``lammps-gui`` and +either takes no arguments or attempts to load the first argument as +LAMMPS input file. .. _lammps_gui_compilation: @@ -1107,13 +1122,13 @@ necessary development headers and libraries are present. .. code-block:: bash - -D WITH_SWIG=on # to enable building any SWIG wrapper - -D BUILD_SWIG_JAVA=on # to enable building the Java wrapper - -D BUILD_SWIG_LUA=on # to enable building the Lua wrapper - -D BUILD_SWIG_PERL5=on # to enable building the Perl 5.x wrapper - -D BUILD_SWIG_PYTHON=on # to enable building the Python wrapper - -D BUILD_SWIG_RUBY=on # to enable building the Ruby wrapper - -D BUILD_SWIG_TCL=on # to enable building the Tcl wrapper + -D WITH_SWIG=on # to enable building any SWIG wrapper + -D BUILD_SWIG_JAVA=on # to enable building the Java wrapper + -D BUILD_SWIG_LUA=on # to enable building the Lua wrapper + -D BUILD_SWIG_PERL5=on # to enable building the Perl 5.x wrapper + -D BUILD_SWIG_PYTHON=on # to enable building the Python wrapper + -D BUILD_SWIG_RUBY=on # to enable building the Ruby wrapper + -D BUILD_SWIG_TCL=on # to enable building the Tcl wrapper Manual building allows a little more flexibility. E.g. one can choose diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index cea237f14e..b297b6dbf5 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -45,6 +45,7 @@ Commands fix fix_modify fitpod_command + geturl group group2ndx hyper diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index 0d818b2eae..a0a8160fb3 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -12,10 +12,10 @@ Syntax .. code-block:: LAMMPS - fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... + fix ID group-ID style Nevery itype jtype Rmin bondtype keyword values ... * ID, group-ID are documented in :doc:`fix ` command -* bond/create = style name of this fix command +* style = *bond/create* or *bond/create/angle* * Nevery = attempt bond creation every this many steps * itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) * Rmin = 2 atoms separated by less than Rmin can bond (distance units) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 5acd79ba34..f62ae0e85a 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -8,151 +8,232 @@ Syntax .. code-block:: LAMMPS - fix ID group-ID colvars configfile keyword values ... + fix ID group-ID colvars *configfile* keyword value ... -* ID, group-ID are documented in :doc:`fix ` command -* colvars = style name of this fix command -* configfile = the configuration file for the colvars module -* keyword = *input* or *output* or *seed* or *unwrap* or *tstat* +* *ID*, *group-ID* are documented in :doc:`fix ` command +* "colvars" = style name of this fix command +* *configfile* = configuration file for Colvars (use "*none*" to provide it inline) +* keyword = *output* or *input* or *unwrap* or *tstat* or *seed* .. parsed-literal:: - - *input* arg = colvars.state file name or prefix or NULL (default: NULL) - *output* arg = output filename prefix (default: out) - *seed* arg = seed for random number generator (default: 1966) - *unwrap* arg = *yes* or *no* - use unwrapped coordinates in collective variables (default: yes) - *tstat* arg = fix id of a thermostat or NULL (default: NULL) + *output* value = state filename/prefix for Colvars (default: "out") + *input* value = input state filename/prefix for Colvars (optional, default: "NULL") + *unwrap* value = "yes" or "no" (default: "yes") + *tstat* value = fix ID of thermostat applied to relevant atoms (default: "NULL") + *seed* value = seed for random number generator (default: 1966) Examples """""""" .. code-block:: LAMMPS - fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide - fix abf all colvars colvars.inp tstat 1 + # Create the fix using a config file, set prefix for its output files + fix Colvars all colvars colvars.inp output ${JOB} + + # Communicate the LAMMPS target temperature to the Colvars module + fix_modify Colvars tstat NPT + + # Add a new restraint specific to this LAMMPS run + fix_modify Colvars config """ + harmonic { + name restraint + colvars distance1 distance2 + centers ${ref1} ${ref2} + forceConstant ${kappa} + }""" Description """"""""""" -This fix interfaces LAMMPS to the collective variables (Colvars) -library, which allows to calculate potentials of mean force (PMFs) for -any set of colvars, using sampling methods, including but not limited to -Adaptive Biasing Force (ABF), metadynamics (MtD), Steered Molecular -Dynamics (SMD) and Umbrella Sampling (US) via a flexible harmonic -restraint bias. +This fix interfaces LAMMPS to the collective variables `Colvars +`_ library, which allows to accelerate sampling of +rare events and the computation of free energy surfaces and potentials of +mean force (PMFs) for any set of collective variables using a variety of +sampling methods (e.g. umbrella-sampling, metadynamics, ABF...). -This documentation describes only the ``fix colvars`` command itself in -a LAMMPS script. The Colvars library is documented via the included -`PDF manual `_ or at the webpage +This documentation describes only the "fix colvars" command itself in +a LAMMPS script. The Colvars library is fully documented in the included +`PDF manual `_ or in the webpage `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html `_. The Colvars library is developed at `https://github.com/Colvars/colvars -`_ A detailed discussion of its -implementation is in :ref:`(Fiorin) `; additional references are -printed at runtime based on specific features being used. +`_ A detailed discussion of its +implementation is in :ref:`(Fiorin) `; additional citations for +specific features are printed at runtime if these features are used. -There are some example scripts for using this package with LAMMPS in the -``examples/PACKAGES/colvars`` directory. +There are example scripts on the `Colvars website `_ +as well as in the ``examples/PACKAGES/colvars`` directory in the LAMMPS +source tree. ---------- -The only required argument to ``fix colvars`` is the filename to the -Colvars configuration file that contains the definition of the variables -and any biasing methods applied to them. from the MD program in which -the colvars library has been integrated. +The only required argument to the fix is the name of the Colvars +configuration file. The contents of this file are independent from the +MD engine in which the Colvars library has been integrated, save for the +units that are specific to each engine. In LAMMPS, the units used by +Colvars are consistent with those specified by the :doc:`units ` +command. -The *group-ID* entry is ignored. ``fix colvars`` will always apply to +.. versionadded:: Colvars_2023-06-04 The special value "*none*" + (lowercase) initializes an empty Colvars module, which + allows loading configuration dynamically using + :doc:`fix_modify ` (see below). + +The *group-ID* entry is ignored. "fix colvars" will always apply to the entire system, but specific atoms will be selected based on selection keywords in the Colvars configuration file or files. There is -no need to define multiple ``fix colvars`` instances and it is not +no need to define multiple "fix colvars" instances and it is not allowed. -The *output* keyword allows to specify the prefix of output files -generated by Colvars, for example ``output.colvars.traj`` or -``output.pmf``. +The "output" keyword allows to specify the prefix of output files generated +by Colvars, for example "*output*.colvars.traj" or "output.pmf". Supplying +an empty string suppresses any file output from Colvars to file, except for +data saved into the LAMMPS :doc:`binary restart ` files. -The *input* keyword allows to specify an optional state file that -contains the restart information needed to continue a previous -simulation state. Note, however, that ``fix colvars`` records its state -in :doc:`binary restart ` files, so when using the -:doc:`read_restart ` command, this is usually not needed. +The "input" keyword allows to specify an optional state file that contains +the restart information needed to continue a previous simulation state. +However, because "fix colvars" records its state in LAMMPS :doc:`binary +restart ` files, this is usually not needed when using the +:doc:`read_restart ` command. -The *seed* keyword contains the seed for the random number generator -used by Colvars. - -The *unwrap* keyword controls whether wrapped or unwrapped coordinates -are passed to the Colvars library for calculation of the collective -variables and the resulting forces. The default is *yes*, i.e. to use -the image flags to reconstruct the absolute atom positions. Setting -this to *no* will use the current local coordinates that are wrapped -back into the simulation cell at each re-neighboring instead. For -information about when and how this affects results, please see +The *unwrap* keyword controls whether wrapped or unwrapped coordinates are +passed to the Colvars library for calculation of the collective variables and +the resulting forces. The default is *yes*, i.e. the image flags are used to +reconstruct the absolute atom positions. Setting this to *no* will use the +current local coordinates that are wrapped back into the simulation cell at +each re-neighboring step instead. For information about when and how this +affects results, please see `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html#sec:colvar_atom_groups_wrapping `_. -The *tstat* keyword can be either NULL or the label of a thermostatting -fix that thermostats all atoms in the fix colvars group. This will be -used to let Colvars know what is the current thermostat target +The *tstat* keyword can be either "NULL" or the label of a thermostatting +fix that thermostats all atoms in the fix colvars group. This will be +used to provide the colvars module with the current thermostat target temperature. -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" +The *seed* keyword contains the seed for the random number generator +that will be used in the colvars module. -This fix writes the current status of the colvars module into -:doc:`binary restart files `. This is in addition to the text -mode ``.colvars.state`` written by Colvars itself and the information in -both files is identical. -The :doc:`fix_modify ` *energy* option is supported by this -fix to add the energy change from the biasing force added by Colvars to -the global potential energy of the system as part of :doc:`thermodynamic -output `. The default setting for this fix is -:doc:`fix_modify energy no `. +Restarting +"""""""""" -The *fix_modify configfile * option loads Colvars -configuration from an additional file. This option can only be used, -after the system has been initialized with a :doc:`run ` command. +This fix writes the current state of the Colvars module into :doc:`binary +restart files `. This is in addition to the text-mode +".colvars.state" state file that is written by the Colvars module itself. +The information contained in both files is identical, and the binary LAMMPS +restart file is also used by fix colvars when :doc:`read_restart +` is called in a LAMMPS script. In that case, there is +typically no need to specify the *input* keyword. -The *fix_modify config * option allows to add settings -from inline strings. Those have to fit on a single line when enclosed in -a pair of double quotes ("), or can span multiple lines when bracketed -by a pair of triple double quotes (""", like Python embedded -documentation). +As long as LAMMPS binary restarts will be used to continue a simulation, it +is safe to delete the ".colvars.state" files to save space. However, when a +LAMMPS simulation is restarted using :doc:`read_data `, the +Colvars state file must be available and loaded via the "input" keyword or +via a "fix_modify Colvars load" command (see below). + +When restarting, the fix and the Colvars module should be created and +configured using either the original configuration file(s). + + +Output +"""""" This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the Colvars energy -mentioned above. The scalar value calculated by this fix is -"extensive". +:doc:`output commands `. The scalar is the energy due to all +external potentials defined in the Colvars configuration. The scalar value +calculated by this fix is "extensive". + +Aside from the state information in a ".colvars.state" file, other +`output files `_ +are produced by Colvars depending on the type of simulation. +For this reason, the "output" keyword is required for fix colvars. + + +Controlling Colvars via `fix_modify` +"""""""""""""""""""""""""""""""""""" + +.. versionadded:: Colvars_2023-06-04 + +The :doc:`fix_modify ` command may be used on "fix colvars" in +either one of two ways: + +(1) Provide updated values for the fix parameters, such as *output*, *input*, + *unwrap*, *tstat* and *seed*. Additionally, the :doc:`fix_modify + ` *energy* keyword is supported by this fix to add the energy + change from the biasing force added by Colvars to the global potential + energy of the system as part of :doc:`thermodynamic output ` + (the default is :doc:`fix_modify energy no `). + For example, in a multi-step LAMMPS script involving multiple thermostats + (e.g. fix nvt followed by fix npt), Colvars can read a new thermostat's + target temperature like this: + + .. code-block:: LAMMPS + + fix NVT all nvt ... + fix Colvars all colvars output equil1 tstat NVT + run + unfix nvt + fix NPT all n ... + fix_modify Colvars tstat NPT + fix_modify Colvars output equil2 + + +(2) Call one of the scripting functions provided by the Colvars module + itself (a full list is available in the Colvars doc). The arguments + to these functions are provided as strings and passed to Colvars. + + LAMMPS variables referenced by their string representation + "${variable}" will be expanded immediately. Note also that this + variable expansion *will also happen within quotes*, similar to what the + :doc:`mdi ` command provides. This feature makes it possible to use + the values of certain LAMMPS variables in Colvars configuration strings. + For example, to synchronize the LAMMPS and Colvars dump frequencies: + + .. code-block:: LAMMPS + + variable freq index 10000 + dump myDump all atom/zstd ${freq} dump.atom.zstd + fix_modify Colvars config "colvarsTrajFrequency ${freq}" + +.. note:: + + Although it is possible to use :doc:`fix_modify ` at any time, + its results will only reflect the state of the Colvars module at the end + of the most recent "run" or "minimize" command. Any new configuration + added via "fix_modify Colvars configfile" or "fix_modify Colvars config" + will only be loaded when the simulation resumes. Configuration files or + strings will be parsed in the same sequence as they were provided in the + LAMMPS script. + Restrictions """""""""""" -``fix colvars`` is provided by the COLVARS package and is only available -if LAMMPS was built with that package. Some of the features also -require code available from the LEPTON package. See the :doc:`Build +This fix is provided by the COLVARS package and is only available if LAMMPS +was built with that package (default in most builds). Some of the features +also require code available from the LEPTON package. See the :doc:`Build package ` page for more info. There can only be one Colvars instance defined at a time. Since the -interface communicates only the minimum amount of information and the -Colvars module itself can handle an arbitrary number of collective +interface communicates only the minimum required amount of information, and +the Colvars module itself can handle an arbitrary number of collective variables, this is not a limitation of functionality. + Related commands """""""""""""""" :doc:`fix smd `, :doc:`fix spring `, :doc:`fix plumed ` -Default -""""""" - -The default options are input = NULL, output = out, seed = 1966, unwrap yes, -and tstat = NULL. - ---------- .. _Fiorin: -**(Fiorin)** Fiorin, Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594 +**(Fiorin)** Fiorin, Klein, Henin, Mol. Phys. 111, 3345 (2013) https://doi.org/10.1080/00268976.2013.813594 + +.. _Colvars_LAMMPS_doc: + +https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst new file mode 100644 index 0000000000..0ca0ce0cd3 --- /dev/null +++ b/doc/src/geturl.rst @@ -0,0 +1,82 @@ +.. index:: geturl + +geturl command +============== + +Syntax +"""""" + +.. code-block:: LAMMPS + + geturl url keyword args ... + +* url = URL of the file to download +* zero or more keyword argument pairs may be provided +* keyword = *output* or *verify* or *overwrite* or *verbose* + + .. parsed-literal:: + + *output* filename = write to *filename* instead of inferring the name from the URL + *verify* yes/no = verify SSL certificate and hostname if *yes*, do not if *no* + *overwrite* yes/no = if *yes* overwrite the output file in case it exists, do not if *no* + *verbose* yes/no = if *yes* write verbose debug output from libcurl to screen, do not if *no* + +Examples +"""""""" + +.. code-block:: LAMMPS + + geturl https://www.ctcms.nist.gov/potentials/Download/1990--Ackland-G-J-Vitek-V--Cu/2/Cu2.eam.fs + geturl https://github.com/lammps/lammps/blob/develop/bench/in.lj output in.bench-lj + +Description +""""""""""" + +.. versionadded:: TBD + +Download a file from an URL to the local disk. This is implemented with +the `libcurl library `_ which supports a +large variety of protocols including "http", "https", "ftp", "scp", +"sftp", "file". The transfer will only be performed on MPI rank 0. + +The *output* keyword can be used to set the filename. By default, the last part +of the URL is used. + +The *verify* keyword determines whether ``libcurl`` will validate the +SSL certificate and hostname for encrypted connections. Turning this +off may be required when using a proxy or connecting to a server with a +self-signed SSL certificate. + +The *overwrite* keyword determines whether a file should be overwritten if it +already exists. If the argument is *no*, then the download will be skipped +if the file exists. + +The *verbose* keyword determines whether a detailed protocol of the steps +performed by libcurl is written to the screen. Using the argument *yes* +can be used to debug connection issues when the *geturl* command does not +behave as expected. If the argument is *no*, geturl will operate silently +and only report the error status number provided by libcurl, in case of a +failure. + +---------- + +Restrictions +"""""""""""" + +This command is part of the EXTRA-COMMAND package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. It also requires that LAMMPS was +built with support for `the libcurl library +`_. See the page about :ref:`Compiling LAMMPS +with libcurl support ` for further info. If support for +libcurl is not included, using *geturl* will trigger an error. + +Related commands +"""""""""""""""" + +:doc:`shell ` + +Default +""""""" + +*verify* = yes, *overwrite* = yes diff --git a/doc/src/info.rst b/doc/src/info.rst index b06fa4fc5d..ef0bedc6e4 100644 --- a/doc/src/info.rst +++ b/doc/src/info.rst @@ -24,15 +24,18 @@ Examples info all out log info all out append info.txt info styles all - info styles atom + info styles atom styles command Description """"""""""" Print out information about the current internal state of the running -LAMMPS process. This can be helpful when debugging or validating -complex input scripts. Several output categories are available and -one or more output category may be requested. +LAMMPS process. This can be helpful when debugging or validating complex +input scripts. Several output categories are available and one or more +output categories may be requested. All category keywords take no +arguments, only *out* and *styles* take arguments as shown below. The +keywords are cumulative, may be abbreviated, and unknown keywords are +ignored. The *out* flag controls where the output is sent. It can only be sent to one target. By default this is the screen, if it is active. The @@ -99,9 +102,12 @@ support. This lists the 3d-FFT engine, FFT precision, FFT library used by the FFT engine. If the KOKKOS package is included, the settings used for the KOKKOS package are displayed as well. -The *styles* category prints the list of styles available in the -current LAMMPS binary. It supports one of the following options -to control which category of styles is printed out: +The *styles* category prints the list of styles available in the current +LAMMPS binary. The *styles* keyword without option is the same as using +the "all" option. One of the following options may be used to control +which category of styles is printed out. To select multiple categories, +the styles keyword needs to be used multiple times with the desired +categories: * all * angle diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst index bafa9fb3c9..669ad86753 100644 --- a/doc/src/pair_meam.rst +++ b/doc/src/pair_meam.rst @@ -426,8 +426,8 @@ The *meam* and *meam/ms* pair styles are provided in the MEAM package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -The maximum number of elements, that can be read from the MEAM library -file, is determined at compile time. The default is 8. If you need +The maximum number of elements that can be read from the MEAM library +file is determined at compile time. The default is 8. If you need support for more elements, you have to change the the constant 'MAXELT' at the beginning of the file ``src/MEAM/meam.h`` and update/recompile LAMMPS. There is no limit on the number of atoms types. diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index dadecc9b47..6a875550a4 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -47,6 +47,12 @@ Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match those produced by the original run had it continued on. +Some information about a restart file can be gathered directly from the +command line when using LAMMPS with the :ref:`-restart2info +` command line flag. On Unix-like operating systems (like +Linux or macOS), one can also :ref:`configure the "file" command line +program ` to display basic information about a restart file + The binary restart file format was not designed with backward, forward, or cross-platform compatibility in mind, so the files are only expected to be read correctly by the same LAMMPS executable on the same platform. @@ -130,7 +136,7 @@ these settings after the restart file is read. * :doc:`newton bond ` (see discussion of newton command below) * :doc:`atom style ` and :doc:`atom_modify ` settings id, map, sort * :doc:`comm style ` and :doc:`comm_modify ` settings mode, cutoff, vel -* :doc:`timestep ` +* :doc:`timestep size ` and :doc:`timestep number ` * simulation box size and shape and :doc:`boundary ` settings * atom :doc:`group ` definitions * per-type atom settings such as :doc:`mass ` diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 002e861dc7..429e95da24 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1186,6 +1186,7 @@ flaglog flagN flagVF flang +flatpak fld floralwhite Florez @@ -1297,6 +1298,7 @@ Gershgorin getrusage getter gettimeofday +geturl gewald Gezelter Gflop @@ -1491,6 +1493,8 @@ hplanck Hs hstyle html +http +https hTST https hu @@ -2902,6 +2906,7 @@ plumedfile pmb pmcmoves pme +pmf Pmolrotate Pmoltrans pN @@ -3348,6 +3353,7 @@ Schunk Schuring Schwen Sci +scp screenshot screenshots Scripps @@ -3388,6 +3394,7 @@ setvel sevenbody sfftw sfree +sftp Sg sgcmc Shan @@ -3902,6 +3909,7 @@ upenn upto Urbakh Urbana +url UreyBradley Usabiaga usec diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 7df23c5b67..5d27a0a64b 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -150,6 +150,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(config_has_png_support); ADDSYM(config_has_jpeg_support); ADDSYM(config_has_ffmpeg_support); + ADDSYM(config_has_curl_support); ADDSYM(config_has_exceptions); ADDSYM(config_has_package); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 9f53e4749b..556718816c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -203,6 +203,7 @@ struct _liblammpsplugin { int (*config_has_png_support)(); int (*config_has_jpeg_support)(); int (*config_has_ffmpeg_support)(); + int (*config_has_curl_support)(); int (*config_has_exceptions)(); int (*config_has_package)(const char *); diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 deleted file mode 100644 index 1003b9729e..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 +++ /dev/null @@ -1,629 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: Writing to colvar trajectory file "out.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.17304 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.952 ns/day, 3.018 hours/ns, 46.018 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 72.79 -Bond | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.14 -Kspace | 0.17366 | 0.17366 | 0.17366 | 0.0 | 7.99 -Neigh | 0.37354 | 0.37354 | 0.37354 | 0.0 | 17.19 -Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 0.63 -Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 -Modify | 0.025484 | 0.025484 | 0.025484 | 0.0 | 1.17 -Other | | 0.001615 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11124 ave 11124 max 11124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708237 ave 708237 max 708237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 - 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 - 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 - 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 - 140 253.85111 -5452.1838 -6473.4522 1021.2684 -6609.4826 26.071651 0.30585517 - 150 261.31816 -5490.4727 -6541.7817 1051.3091 -6646.6076 16.258823 6.9051008 - 160 255.7352 -5521.5941 -6550.4424 1028.8483 -6658.1373 19.717399 12.339679 - 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 - 180 248.51161 -5550.3253 -6550.1124 999.78705 -6661.4235 26.200127 3.4336038 - 190 250.80862 -5555.2554 -6564.2836 1009.0282 -6666.164 25.53634 3.3494288 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 - 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.03298 on 1 procs for 100 steps with 2004 atoms - -Performance: 8.500 ns/day, 2.824 hours/ns, 49.189 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 78.58 -Bond | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 0.16 -Kspace | 0.17349 | 0.17349 | 0.17349 | 0.0 | 8.53 -Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 10.81 -Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 0.59 -Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 -Modify | 0.025034 | 0.025034 | 0.025034 | 0.0 | 1.23 -Other | | 0.001596 | | | 0.08 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11159 ave 11159 max 11159 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708083 ave 708083 max 708083 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708083 -Ave neighs/atom = 353.335 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 -colvars: Resetting the Collective Variables module. - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: ---------------------------------------------------------------------- -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: Writing to colvar trajectory file "out2.colvars.traj". -colvars: Setting initial step number from LAMMPS: 200 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 - 210 253.15303 -5538.5615 -6557.0215 1018.46 -6672.0498 37.67662 0.61219496 - 220 245.19621 -5522.519 -6508.9679 986.44888 -6628.1899 36.657688 0.04864338 - 230 258.69884 -5495.7275 -6536.4988 1040.7713 -6658.2885 34.857911 0.22092547 - 240 260.79635 -5469.8678 -6519.0776 1049.2098 -6624.1801 31.576951 3.7574816 - 250 269.07527 -5438.3946 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600014 - 260 266.01049 -5397.3485 -6467.5353 1070.1868 -6580.2897 26.871917 8.3323097 - 270 272.81313 -5350.882 -6448.4365 1097.5545 -6563.8231 23.114195 10.973131 - 280 279.42263 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644027 8.5490492 - 290 286.85172 -5260.841 -6414.8741 1154.0331 -6515.6798 28.574838 5.9100133 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79792e-05 - 6 0.997005 1.02512e-05 - 8 1.08 1.85102e-05 - 10 1.111 9.98839e-06 - 12 1.08 8.84111e-06 - 14 0.960008 0 - 18 0.957203 1.8445e-05 - 31 104.52 0.00168383 - 300 291.52798 -5216.288 -6389.1341 1172.8462 -6503.1276 27.889154 2.2482459 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 2.07171 on 1 procs for 100 steps with 2004 atoms - -Performance: 8.341 ns/day, 2.877 hours/ns, 48.269 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 77.46 -Bond | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.15 -Kspace | 0.17325 | 0.17325 | 0.17325 | 0.0 | 8.36 -Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 12.12 -Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.59 -Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 -Modify | 0.025317 | 0.025317 | 0.025317 | 0.0 | 1.22 -Other | | 0.001731 | | | 0.08 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11296 ave 11296 max 11296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708152 ave 708152 max 708152 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708152 -Ave neighs/atom = 353.369 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:06 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 deleted file mode 100644 index 91ef59b619..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 +++ /dev/null @@ -1,629 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: Writing to colvar trajectory file "out.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.614168 on 4 procs for 100 steps with 2004 atoms - -Performance: 28.136 ns/day, 0.853 hours/ns, 162.822 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40413 | 0.41468 | 0.42573 | 1.4 | 67.52 -Bond | 0.00056815 | 0.0011595 | 0.0017791 | 1.6 | 0.19 -Kspace | 0.056367 | 0.066512 | 0.076213 | 3.3 | 10.83 -Neigh | 0.095025 | 0.09507 | 0.095124 | 0.0 | 15.48 -Comm | 0.015385 | 0.015831 | 0.01623 | 0.2 | 2.58 -Output | 0.00026512 | 0.00034493 | 0.00057554 | 0.0 | 0.06 -Modify | 0.01938 | 0.019431 | 0.019474 | 0.0 | 3.16 -Other | | 0.001141 | | | 0.19 - -Nlocal: 501 ave 513 max 489 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 6563.25 ave 6596 max 6519 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177059 ave 181742 max 172942 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 - 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 - 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 - 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 - 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 - 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008 - 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679 - 170 253.42527 -5540.0941 -6559.6493 1019.5552 -6656.6677 23.293812 10.290217 - 180 248.51161 -5550.3253 -6550.1124 999.78704 -6661.4235 26.200127 3.4336037 - 190 250.80862 -5555.2553 -6564.2834 1009.0282 -6666.1638 25.53634 3.3494287 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 - 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.569733 on 4 procs for 100 steps with 2004 atoms - -Performance: 30.330 ns/day, 0.791 hours/ns, 175.521 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40512 | 0.41306 | 0.42363 | 1.3 | 72.50 -Bond | 0.00061107 | 0.001151 | 0.0017512 | 1.4 | 0.20 -Kspace | 0.054393 | 0.063988 | 0.07198 | 3.0 | 11.23 -Neigh | 0.056063 | 0.056079 | 0.05609 | 0.0 | 9.84 -Comm | 0.013584 | 0.014145 | 0.014649 | 0.3 | 2.48 -Output | 0.00026965 | 0.00042897 | 0.00090265 | 0.0 | 0.08 -Modify | 0.019253 | 0.019257 | 0.01926 | 0.0 | 3.38 -Other | | 0.001623 | | | 0.28 - -Nlocal: 501 ave 513 max 481 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 6556.5 ave 6608 max 6514 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 177021 ave 182259 max 172089 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 708083 -Ave neighs/atom = 353.335 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 -colvars: Resetting the Collective Variables module. - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: ---------------------------------------------------------------------- -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: Writing to colvar trajectory file "out2.colvars.traj". -colvars: Setting initial step number from LAMMPS: 200 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 - 210 253.15304 -5538.5615 -6557.0215 1018.46 -6672.0498 37.676621 0.61219486 - 220 245.19621 -5522.5189 -6508.9678 986.44888 -6628.1898 36.657688 0.048643368 - 230 258.69885 -5495.7276 -6536.4989 1040.7713 -6658.2887 34.857911 0.22092541 - 240 260.79635 -5469.8677 -6519.0775 1049.2098 -6624.18 31.576952 3.7574818 - 250 269.07527 -5438.3947 -6520.9115 1082.5167 -6616.4384 25.447674 8.6600013 - 260 266.0105 -5397.3486 -6467.5354 1070.1868 -6580.2898 26.871917 8.3323096 - 270 272.81314 -5350.8819 -6448.4364 1097.5545 -6563.823 23.114195 10.973131 - 280 279.42263 -5307.9799 -6432.125 1124.1452 -6557.3367 33.644027 8.5490488 - 290 286.8517 -5260.8409 -6414.874 1154.0331 -6515.6797 28.574839 5.9100135 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79792e-05 - 6 0.997005 1.02512e-05 - 8 1.08 1.85102e-05 - 10 1.111 9.98838e-06 - 12 1.08 8.84113e-06 - 14 0.960008 0 - 18 0.957203 1.8445e-05 - 31 104.52 0.00168382 - 300 291.52794 -5216.2881 -6389.1342 1172.846 -6503.1276 27.889153 2.248246 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 0.584942 on 4 procs for 100 steps with 2004 atoms - -Performance: 29.541 ns/day, 0.812 hours/ns, 170.957 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41044 | 0.41882 | 0.42773 | 1.1 | 71.60 -Bond | 0.00056911 | 0.0011486 | 0.0018017 | 1.4 | 0.20 -Kspace | 0.056211 | 0.064277 | 0.072168 | 2.7 | 10.99 -Neigh | 0.064606 | 0.064613 | 0.064617 | 0.0 | 11.05 -Comm | 0.013311 | 0.013966 | 0.015175 | 0.6 | 2.39 -Output | 0.00027871 | 0.00051689 | 0.0012221 | 0.0 | 0.09 -Modify | 0.019776 | 0.0199 | 0.020015 | 0.1 | 3.40 -Other | | 0.001705 | | | 0.29 - -Nlocal: 501 ave 513 max 472 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 6612.75 ave 6681 max 6561 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 177038 ave 180136 max 170218 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 708152 -Ave neighs/atom = 353.369 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 deleted file mode 100644 index df7aca475f..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars2": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: Writing to colvar trajectory file "peptide2.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 2.25958 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.647 ns/day, 3.138 hours/ns, 44.256 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 72.46 -Bond | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.14 -Kspace | 0.17439 | 0.17439 | 0.17439 | 0.0 | 7.72 -Neigh | 0.40442 | 0.40442 | 0.40442 | 0.0 | 17.90 -Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 0.62 -Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 -Modify | 0.024481 | 0.024481 | 0.024481 | 0.0 | 1.08 -Other | | 0.001465 | | | 0.06 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11143 ave 11143 max 11143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708234 ave 708234 max 708234 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 deleted file mode 100644 index b1916fda17..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars2": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: Writing to colvar trajectory file "peptide2.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 0.629325 on 4 procs for 100 steps with 2004 atoms - -Performance: 27.458 ns/day, 0.874 hours/ns, 158.900 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.4012 | 0.41532 | 0.42829 | 1.9 | 65.99 -Bond | 0.0005219 | 0.0011545 | 0.0018291 | 1.8 | 0.18 -Kspace | 0.059271 | 0.071301 | 0.084393 | 4.4 | 11.33 -Neigh | 0.10416 | 0.10419 | 0.10424 | 0.0 | 16.56 -Comm | 0.015643 | 0.016628 | 0.017256 | 0.5 | 2.64 -Output | 0.00025177 | 0.00033599 | 0.00058722 | 0.0 | 0.05 -Modify | 0.01912 | 0.019129 | 0.019141 | 0.0 | 3.04 -Other | | 0.001264 | | | 0.20 - -Nlocal: 501 ave 513 max 494 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 6572.5 ave 6593 max 6548 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177058 ave 181778 max 174301 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 deleted file mode 100644 index a6801fe306..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 -fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 - -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -variable sp equal f_3a+f_3b - -thermo_style custom step temp etotal pe ke epair ebond v_sp -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond v_sp - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -Loop time of 2.21146 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.814 ns/day, 3.071 hours/ns, 45.219 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 73.23 -Bond | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.15 -Kspace | 0.17464 | 0.17464 | 0.17464 | 0.0 | 7.90 -Neigh | 0.37337 | 0.37337 | 0.37337 | 0.0 | 16.88 -Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 0.63 -Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 -Modify | 0.024753 | 0.024753 | 0.024753 | 0.0 | 1.12 -Other | | 0.001613 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11124 ave 11124 max 11124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708237 ave 708237 max 708237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 deleted file mode 100644 index 025c371640..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 -fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 - -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -variable sp equal f_3a+f_3b - -thermo_style custom step temp etotal pe ke epair ebond v_sp -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond v_sp - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -Loop time of 0.620672 on 4 procs for 100 steps with 2004 atoms - -Performance: 27.841 ns/day, 0.862 hours/ns, 161.116 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.4029 | 0.41752 | 0.4307 | 1.7 | 67.27 -Bond | 0.00054789 | 0.0011698 | 0.0018225 | 1.8 | 0.19 -Kspace | 0.055853 | 0.069798 | 0.083975 | 4.3 | 11.25 -Neigh | 0.096553 | 0.096622 | 0.096707 | 0.0 | 15.57 -Comm | 0.015383 | 0.016022 | 0.01632 | 0.3 | 2.58 -Output | 0.00033116 | 0.00057495 | 0.0012989 | 0.0 | 0.09 -Modify | 0.017549 | 0.017693 | 0.017826 | 0.1 | 2.85 -Other | | 0.001274 | | | 0.21 - -Nlocal: 501 ave 513 max 489 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 6563.25 ave 6596 max 6519 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177059 ave 181742 max 172942 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 deleted file mode 100644 index 7397c5475d..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_3 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_3 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -Loop time of 2.2037 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.841 ns/day, 3.061 hours/ns, 45.378 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 71.93 -Bond | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.15 -Kspace | 0.17308 | 0.17308 | 0.17308 | 0.0 | 7.85 -Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 18.27 -Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 0.64 -Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 -Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.07 -Other | | 0.001546 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11143 ave 11143 max 11143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708234 ave 708234 max 708234 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 deleted file mode 100644 index 0e3f0d3b6b..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_3 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_3 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -Loop time of 0.616036 on 4 procs for 100 steps with 2004 atoms - -Performance: 28.050 ns/day, 0.856 hours/ns, 162.328 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40372 | 0.41244 | 0.41714 | 0.8 | 66.95 -Bond | 0.00053573 | 0.0011384 | 0.0017946 | 1.8 | 0.18 -Kspace | 0.060087 | 0.063993 | 0.07306 | 2.1 | 10.39 -Neigh | 0.1033 | 0.10349 | 0.1036 | 0.0 | 16.80 -Comm | 0.01568 | 0.016453 | 0.017178 | 0.5 | 2.67 -Output | 0.00028253 | 0.00032026 | 0.00043178 | 0.0 | 0.05 -Modify | 0.016238 | 0.016955 | 0.017704 | 0.5 | 2.75 -Other | | 0.001239 | | | 0.20 - -Nlocal: 501 ave 513 max 494 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 6572.5 ave 6593 max 6548 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177058 ave 181778 max 174301 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 new file mode 100644 index 0000000000..0b8522c55f --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 @@ -0,0 +1,732 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +The final output state file will be "out.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Saving collective variables state to "out.colvars.state". +Loop time of 0.897199 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.260 ns/day, 1.246 hours/ns, 111.458 timesteps/s, 223.362 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71298 | 0.71298 | 0.71298 | 0.0 | 79.47 +Bond | 0.001284 | 0.001284 | 0.001284 | 0.0 | 0.14 +Kspace | 0.041232 | 0.041232 | 0.041232 | 0.0 | 4.60 +Neigh | 0.1277 | 0.1277 | 0.1277 | 0.0 | 14.23 +Comm | 0.0033285 | 0.0033285 | 0.0033285 | 0.0 | 0.37 +Output | 0.00017467 | 0.00017467 | 0.00017467 | 0.0 | 0.02 +Modify | 0.010003 | 0.010003 | 0.010003 | 0.0 | 1.11 +Other | | 0.0004941 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Current simulation parameters: initial step = 100, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031591 + 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1372 19.717399 12.339679 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 + 180 248.51161 -5550.3254 -6550.1125 999.78704 -6661.4236 26.200127 3.4336037 + 190 250.80862 -5555.2554 -6564.2836 1009.0281 -6666.164 25.53634 3.3494286 +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 + 200 251.50475 -5557.4251 -6569.2538 1011.8288 -6674.0845 24.804906 7.1387572 +Saving collective variables state to "out.colvars.state". +Loop time of 0.855092 on 1 procs for 100 steps with 2004 atoms + +Performance: 20.208 ns/day, 1.188 hours/ns, 116.946 timesteps/s, 234.361 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71954 | 0.71954 | 0.71954 | 0.0 | 84.15 +Bond | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.15 +Kspace | 0.042826 | 0.042826 | 0.042826 | 0.0 | 5.01 +Neigh | 0.078128 | 0.078128 | 0.078128 | 0.0 | 9.14 +Comm | 0.0029003 | 0.0029003 | 0.0029003 | 0.0 | 0.34 +Output | 0.00016605 | 0.00016605 | 0.00016605 | 0.0 | 0.02 +Modify | 0.0097753 | 0.0097753 | 0.0097753 | 0.0 | 1.14 +Other | | 0.0004882 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11159 ave 11159 max 11159 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708083 ave 708083 max 708083 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708083 +Ave neighs/atom = 353.33483 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +Setting initial step number from MD engine: 200 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Will read input state from file "out.colvars.state"---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 200, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +---------------------------------------------------------------------- +Loading state from text file "out.colvars.state". + Restarting collective variable "one" from value: 10.0128 + Restarting collective variable "two" from value: 9.62236 + Restarted harmonic bias "h_pot" with step number 200. +---------------------------------------------------------------------- +The final output state file will be "out2.colvars.state". +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4251 -6569.2538 1011.8288 -6674.0845 24.804906 7.1387572 + 210 253.15302 -5538.5614 -6557.0213 1018.4599 -6672.0496 37.676621 0.61219488 + 220 245.19621 -5522.5192 -6508.9681 986.44887 -6628.19 36.657688 0.048643387 + 230 258.69885 -5495.7277 -6536.499 1040.7713 -6658.2888 34.857911 0.2209256 + 240 260.79633 -5469.8678 -6519.0775 1049.2097 -6624.1799 31.576952 3.7574815 + 250 269.07527 -5438.3947 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600023 + 260 266.01046 -5397.3484 -6467.5351 1070.1867 -6580.2895 26.871919 8.3323102 + 270 272.81307 -5350.882 -6448.4362 1097.5543 -6563.8228 23.114196 10.973132 + 280 279.42264 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644021 8.5490492 + 290 286.85168 -5260.8411 -6414.874 1154.033 -6515.6797 28.574838 5.9100104 +SHAKE stats (type/ave/delta/count) on step 300 +Bond: 4 1.111 1.79793e-05 9 +Bond: 6 0.997005 1.02512e-05 6 +Bond: 8 1.08 1.85103e-05 7 +Bond: 10 1.111 9.9884e-06 8 +Bond: 12 1.08 8.84114e-06 9 +Bond: 14 0.960008 0 1 +Bond: 18 0.957203 1.8445e-05 1280 +Angle: 31 104.52 0.00168383 640 + 300 291.52794 -5216.288 -6389.1341 1172.846 -6503.1276 27.889149 2.2482427 +Saving collective variables state to "out2.colvars.state". +Loop time of 0.86889 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.887 ns/day, 1.207 hours/ns, 115.089 timesteps/s, 230.639 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.72728 | 0.72728 | 0.72728 | 0.0 | 83.70 +Bond | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.15 +Kspace | 0.041631 | 0.041631 | 0.041631 | 0.0 | 4.79 +Neigh | 0.085283 | 0.085283 | 0.085283 | 0.0 | 9.82 +Comm | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 0.35 +Output | 0.00013272 | 0.00013272 | 0.00013272 | 0.0 | 0.02 +Modify | 0.0097972 | 0.0097972 | 0.0097972 | 0.0 | 1.13 +Other | | 0.0004882 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11296 ave 11296 max 11296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708152 ave 708152 max 708152 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708152 +Ave neighs/atom = 353.36926 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 8 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 new file mode 100644 index 0000000000..b45cb03f96 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 @@ -0,0 +1,732 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +The final output state file will be "out.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Saving collective variables state to "out.colvars.state". +Loop time of 0.246405 on 4 procs for 100 steps with 2004 atoms + +Performance: 70.128 ns/day, 0.342 hours/ns, 405.836 timesteps/s, 813.295 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17765 | 0.18092 | 0.18373 | 0.6 | 73.42 +Bond | 0.00021581 | 0.00045219 | 0.00069916 | 0.0 | 0.18 +Kspace | 0.018035 | 0.020459 | 0.023812 | 1.7 | 8.30 +Neigh | 0.032165 | 0.032193 | 0.032207 | 0.0 | 13.07 +Comm | 0.00566 | 0.0058533 | 0.0060088 | 0.2 | 2.38 +Output | 0.00012205 | 0.00014069 | 0.00019404 | 0.0 | 0.06 +Modify | 0.0059979 | 0.0060225 | 0.0060368 | 0.0 | 2.44 +Other | | 0.0003631 | | | 0.15 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Current simulation parameters: initial step = 100, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031591 + 140 253.85111 -5452.1837 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4726 -6541.7816 1051.3091 -6646.6075 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 + 180 248.51161 -5550.3254 -6550.1125 999.78704 -6661.4235 26.200127 3.4336036 + 190 250.80862 -5555.2555 -6564.2836 1009.0281 -6666.164 25.53634 3.3494286 +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 + 200 251.50475 -5557.4252 -6569.2539 1011.8288 -6674.0846 24.804906 7.1387572 +Saving collective variables state to "out.colvars.state". +Loop time of 0.238087 on 4 procs for 100 steps with 2004 atoms + +Performance: 72.578 ns/day, 0.331 hours/ns, 420.014 timesteps/s, 841.709 katom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17913 | 0.18408 | 0.19082 | 1.1 | 77.32 +Bond | 0.00019617 | 0.00044139 | 0.00071286 | 0.0 | 0.19 +Kspace | 0.016186 | 0.022449 | 0.02737 | 3.0 | 9.43 +Neigh | 0.018728 | 0.018753 | 0.018777 | 0.0 | 7.88 +Comm | 0.0052171 | 0.0055397 | 0.0058422 | 0.3 | 2.33 +Output | 0.00012326 | 0.00014453 | 0.00020506 | 0.0 | 0.06 +Modify | 0.0062505 | 0.0062725 | 0.0062944 | 0.0 | 2.63 +Other | | 0.0004069 | | | 0.17 + +Nlocal: 501 ave 513 max 481 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 6556.5 ave 6608 max 6514 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 177021 ave 182259 max 172089 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 708083 +Ave neighs/atom = 353.33483 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +Setting initial step number from MD engine: 200 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Will read input state from file "out.colvars.state"---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 200, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +---------------------------------------------------------------------- +Loading state from text file "out.colvars.state". + Restarting collective variable "one" from value: 10.0128 + Restarting collective variable "two" from value: 9.62236 + Restarted harmonic bias "h_pot" with step number 200. +---------------------------------------------------------------------- +The final output state file will be "out2.colvars.state". +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4252 -6569.2539 1011.8288 -6674.0846 24.804906 7.1387572 + 210 253.15302 -5538.5615 -6557.0215 1018.4599 -6672.0498 37.676621 0.61219488 + 220 245.19621 -5522.5191 -6508.9679 986.44887 -6628.1899 36.657688 0.048643387 + 230 258.69885 -5495.7275 -6536.4989 1040.7713 -6658.2886 34.857911 0.22092559 + 240 260.79633 -5469.8678 -6519.0775 1049.2097 -6624.18 31.576952 3.7574815 + 250 269.07527 -5438.3946 -6520.9113 1082.5167 -6616.4382 25.447675 8.6600023 + 260 266.01046 -5397.3485 -6467.5352 1070.1867 -6580.2896 26.871919 8.3323104 + 270 272.81307 -5350.8819 -6448.4362 1097.5543 -6563.8228 23.114196 10.973132 + 280 279.42265 -5307.9799 -6432.1251 1124.1452 -6557.3368 33.644022 8.5490489 + 290 286.85168 -5260.841 -6414.874 1154.033 -6515.6797 28.574838 5.9100102 +SHAKE stats (type/ave/delta/count) on step 300 +Bond: 4 1.111 1.79793e-05 9 +Bond: 6 0.997005 1.02512e-05 6 +Bond: 8 1.08 1.85103e-05 7 +Bond: 10 1.111 9.9884e-06 8 +Bond: 12 1.08 8.84114e-06 9 +Bond: 14 0.960008 0 1 +Bond: 18 0.957203 1.8445e-05 1280 +Angle: 31 104.52 0.00168383 640 + 300 291.52793 -5216.288 -6389.1341 1172.846 -6503.1275 27.88915 2.2482428 +Saving collective variables state to "out2.colvars.state". +Loop time of 0.245933 on 4 procs for 100 steps with 2004 atoms + +Performance: 70.263 ns/day, 0.342 hours/ns, 406.614 timesteps/s, 814.854 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17862 | 0.18666 | 0.19126 | 1.2 | 75.90 +Bond | 0.00021974 | 0.00048505 | 0.00077708 | 0.0 | 0.20 +Kspace | 0.018338 | 0.02317 | 0.031148 | 3.4 | 9.42 +Neigh | 0.022128 | 0.022183 | 0.022222 | 0.0 | 9.02 +Comm | 0.0059137 | 0.0060593 | 0.0064247 | 0.3 | 2.46 +Output | 0.00014648 | 0.00015946 | 0.00019596 | 0.0 | 0.06 +Modify | 0.0067012 | 0.00674 | 0.0067814 | 0.0 | 2.74 +Other | | 0.0004738 | | | 0.19 + +Nlocal: 501 ave 513 max 472 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 6612.75 ave 6681 max 6561 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 177038 ave 180136 max 170218 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 708152 +Ave neighs/atom = 353.36926 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 8 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 new file mode 100644 index 0000000000..7777c152fb --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 @@ -0,0 +1,344 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars2": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 4 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 1 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10 } + # targetCenters = { 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 15.035, total charge = 0.16. +The final output state file will be "peptide2.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "peptide2.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Saving collective variables state to "peptide2.colvars.state". +Loop time of 0.907882 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.033 ns/day, 1.261 hours/ns, 110.146 timesteps/s, 220.734 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71563 | 0.71563 | 0.71563 | 0.0 | 78.82 +Bond | 0.0013267 | 0.0013267 | 0.0013267 | 0.0 | 0.15 +Kspace | 0.042157 | 0.042157 | 0.042157 | 0.0 | 4.64 +Neigh | 0.13452 | 0.13452 | 0.13452 | 0.0 | 14.82 +Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 0.39 +Output | 0.00014584 | 0.00014584 | 0.00014584 | 0.0 | 0.02 +Modify | 0.010115 | 0.010115 | 0.010115 | 0.0 | 1.11 +Other | | 0.0004888 | | | 0.05 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 new file mode 100644 index 0000000000..9aa28f51d5 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 @@ -0,0 +1,344 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars2": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 4 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 1 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10 } + # targetCenters = { 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 15.035, total charge = 0.16. +The final output state file will be "peptide2.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "peptide2.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Saving collective variables state to "peptide2.colvars.state". +Loop time of 0.253421 on 4 procs for 100 steps with 2004 atoms + +Performance: 68.187 ns/day, 0.352 hours/ns, 394.600 timesteps/s, 790.779 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1771 | 0.18185 | 0.18625 | 0.8 | 71.76 +Bond | 0.00028771 | 0.00056007 | 0.00087366 | 0.0 | 0.22 +Kspace | 0.017434 | 0.021451 | 0.026345 | 2.4 | 8.46 +Neigh | 0.035481 | 0.035495 | 0.035512 | 0.0 | 14.01 +Comm | 0.0064003 | 0.0065098 | 0.0065994 | 0.1 | 2.57 +Output | 0.00012417 | 0.00013888 | 0.00018109 | 0.0 | 0.05 +Modify | 0.0069389 | 0.0069521 | 0.0069617 | 0.0 | 2.74 +Other | | 0.0004667 | | | 0.18 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 new file mode 100644 index 0000000000..322fac3afa --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 @@ -0,0 +1,194 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 0.893963 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.330 ns/day, 1.242 hours/ns, 111.861 timesteps/s, 224.170 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.7114 | 0.7114 | 0.7114 | 0.0 | 79.58 +Bond | 0.0012663 | 0.0012663 | 0.0012663 | 0.0 | 0.14 +Kspace | 0.041962 | 0.041962 | 0.041962 | 0.0 | 4.69 +Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 14.03 +Comm | 0.0033466 | 0.0033466 | 0.0033466 | 0.0 | 0.37 +Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.02 +Modify | 0.0098927 | 0.0098927 | 0.0098927 | 0.0 | 1.11 +Other | | 0.0005014 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 new file mode 100644 index 0000000000..1affba784a --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 @@ -0,0 +1,194 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 0.247541 on 4 procs for 100 steps with 2004 atoms + +Performance: 69.806 ns/day, 0.344 hours/ns, 403.973 timesteps/s, 809.561 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17778 | 0.18129 | 0.18529 | 0.8 | 73.24 +Bond | 0.00024025 | 0.00049912 | 0.00080235 | 0.0 | 0.20 +Kspace | 0.016204 | 0.0204 | 0.023648 | 2.3 | 8.24 +Neigh | 0.032425 | 0.032462 | 0.032496 | 0.0 | 13.11 +Comm | 0.0063955 | 0.0065509 | 0.0067449 | 0.2 | 2.65 +Output | 0.0001675 | 0.00018071 | 0.00021385 | 0.0 | 0.07 +Modify | 0.0057027 | 0.0057304 | 0.0057568 | 0.0 | 2.31 +Other | | 0.0004289 | | | 0.17 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 new file mode 100644 index 0000000000..e0c5ebb710 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 0.910778 on 1 procs for 100 steps with 2004 atoms + +Performance: 18.973 ns/day, 1.265 hours/ns, 109.796 timesteps/s, 220.032 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 78.77 +Bond | 0.0012756 | 0.0012756 | 0.0012756 | 0.0 | 0.14 +Kspace | 0.042462 | 0.042462 | 0.042462 | 0.0 | 4.66 +Neigh | 0.13497 | 0.13497 | 0.13497 | 0.0 | 14.82 +Comm | 0.0036247 | 0.0036247 | 0.0036247 | 0.0 | 0.40 +Output | 0.00016145 | 0.00016145 | 0.00016145 | 0.0 | 0.02 +Modify | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.13 +Other | | 0.0005695 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 new file mode 100644 index 0000000000..5e65a6b17d --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 @@ -0,0 +1,189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 0.248812 on 4 procs for 100 steps with 2004 atoms + +Performance: 69.450 ns/day, 0.346 hours/ns, 401.910 timesteps/s, 805.428 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17522 | 0.18002 | 0.18454 | 1.0 | 72.35 +Bond | 0.00020312 | 0.00044793 | 0.00074786 | 0.0 | 0.18 +Kspace | 0.016556 | 0.021002 | 0.026079 | 3.0 | 8.44 +Neigh | 0.035695 | 0.03571 | 0.03572 | 0.0 | 14.35 +Comm | 0.0057324 | 0.0058127 | 0.005874 | 0.1 | 2.34 +Output | 0.00013005 | 0.00013946 | 0.00016548 | 0.0 | 0.06 +Modify | 0.00526 | 0.0052645 | 0.005272 | 0.0 | 2.12 +Other | | 0.0004197 | | | 0.17 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/out.colvars.state b/examples/PACKAGES/colvars/out.colvars.state index e1c98c5096..ea803a5528 100644 --- a/examples/PACKAGES/colvars/out.colvars.state +++ b/examples/PACKAGES/colvars/out.colvars.state @@ -1,17 +1,17 @@ configuration { step 200 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00127732034965e+01 + x 10.012773203962 } colvar { name two - x 9.62235997490241e+00 + x 9.6223599748448 } restraint { diff --git a/examples/PACKAGES/colvars/out.colvars.state.old b/examples/PACKAGES/colvars/out.colvars.state.old index 458485ca83..4f26b0b566 100644 --- a/examples/PACKAGES/colvars/out.colvars.state.old +++ b/examples/PACKAGES/colvars/out.colvars.state.old @@ -1,17 +1,17 @@ configuration { step 100 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00136989326255e+01 + x 10.013698932648 } colvar { name two - x 1.00648830006091e+01 + x 10.064883000604 } restraint { diff --git a/examples/PACKAGES/colvars/out.colvars.traj b/examples/PACKAGES/colvars/out.colvars.traj index 15aa912846..4acd3b90c7 100644 --- a/examples/PACKAGES/colvars/out.colvars.traj +++ b/examples/PACKAGES/colvars/out.colvars.traj @@ -13,191 +13,191 @@ 11 1.01744058364969e+01 8.66916428851601e+00 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1.00122066751424e+01 9.63383866285097e+00 + 200 1.00127732039621e+01 9.62235997484479e+00 diff --git a/examples/PACKAGES/colvars/out2.colvars.state b/examples/PACKAGES/colvars/out2.colvars.state index 95bb3dafbb..e8e73653be 100644 --- a/examples/PACKAGES/colvars/out2.colvars.state +++ b/examples/PACKAGES/colvars/out2.colvars.state @@ -1,17 +1,17 @@ configuration { step 300 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 9.95315918568411e+00 + x 9.9531592295885 } colvar { name two - x 9.79318883680258e+00 + x 9.7931889789213 } restraint { diff --git a/examples/PACKAGES/colvars/out2.colvars.traj b/examples/PACKAGES/colvars/out2.colvars.traj index 365f9b8306..e856b3a96a 100644 --- a/examples/PACKAGES/colvars/out2.colvars.traj +++ b/examples/PACKAGES/colvars/out2.colvars.traj @@ -1,102 +1,102 @@ # step one two - 200 1.00127732034965e+01 9.62235997490241e+00 - 201 1.00139198864982e+01 9.61766167925624e+00 - 202 1.00155004339120e+01 9.62284272858813e+00 - 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9.62975551670189e+00 + 287 1.00386905666453e+01 9.63733600598964e+00 + 288 1.00391292301728e+01 9.64435235461356e+00 + 289 1.00396076684883e+01 9.65114132457984e+00 + 290 1.00391967232973e+01 9.65843914091158e+00 + 291 1.00370408787737e+01 9.66713746391752e+00 + 292 1.00325613002434e+01 9.67798048381559e+00 + 293 1.00255913122523e+01 9.69130455064462e+00 + 294 1.00164043783898e+01 9.70689857240811e+00 + 295 1.00056261042358e+01 9.72399828398139e+00 + 296 9.99406220236070e+00 9.74140420689973e+00 + 297 9.98250803047048e+00 9.75776457125789e+00 + 298 9.97160203186903e+00 9.77203086770013e+00 + 299 9.96175639897897e+00 9.78379391142304e+00 + 300 9.95315922958854e+00 9.79318897892133e+00 diff --git a/examples/PACKAGES/colvars/peptide2.colvars.state b/examples/PACKAGES/colvars/peptide2.colvars.state index 6e23e3a6c5..4f57df80b7 100644 --- a/examples/PACKAGES/colvars/peptide2.colvars.state +++ b/examples/PACKAGES/colvars/peptide2.colvars.state @@ -1,12 +1,12 @@ configuration { step 100 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00387423506482e+01 + x 10.038742350674 } restraint { diff --git a/examples/PACKAGES/colvars/peptide2.colvars.traj b/examples/PACKAGES/colvars/peptide2.colvars.traj index 0d8931bda7..421338dbf7 100644 --- a/examples/PACKAGES/colvars/peptide2.colvars.traj +++ b/examples/PACKAGES/colvars/peptide2.colvars.traj @@ -20,16 +20,16 @@ 18 9.41602481112176e+00 19 9.44413580740584e+00 20 9.49001346044027e+00 - 21 9.55036359015270e+00 - 22 9.62258602486444e+00 - 23 9.70460545744668e+00 + 21 9.55036359015271e+00 + 22 9.62258602486445e+00 + 23 9.70460545744666e+00 24 9.79475465622561e+00 - 25 9.89135302429916e+00 - 26 9.99213332770717e+00 + 25 9.89135302429913e+00 + 26 9.99213332770716e+00 27 1.00938522423366e+01 28 1.01925371414626e+01 29 1.02845129002944e+01 - 30 1.03676671987640e+01 + 30 1.03676671987639e+01 31 1.04416385355998e+01 32 1.05071349561950e+01 33 1.05650463398331e+01 @@ -41,39 +41,39 @@ 39 1.07331870068021e+01 40 1.07158913924701e+01 41 1.06789115566470e+01 - 42 1.06198840652253e+01 + 42 1.06198840652254e+01 43 1.05380097743725e+01 44 1.04346581978275e+01 45 1.03132910149185e+01 - 46 1.01792819503691e+01 + 46 1.01792819503692e+01 47 1.00398949454818e+01 48 9.90373650268307e+00 - 49 9.77934647164350e+00 - 50 9.67343955381284e+00 - 51 9.58957255517495e+00 - 52 9.52771577288560e+00 - 53 9.48463495848957e+00 - 54 9.45495747488851e+00 - 55 9.43277083061229e+00 - 56 9.41329510571902e+00 - 57 9.39417852043035e+00 + 49 9.77934647164349e+00 + 50 9.67343955381283e+00 + 51 9.58957255517494e+00 + 52 9.52771577288559e+00 + 53 9.48463495848955e+00 + 54 9.45495747488850e+00 + 55 9.43277083061230e+00 + 56 9.41329510571900e+00 + 57 9.39417852043034e+00 58 9.37607916767444e+00 - 59 9.36243879601093e+00 - 60 9.35853234890725e+00 - 61 9.36993739187210e+00 - 62 9.40084256925489e+00 + 59 9.36243879601092e+00 + 60 9.35853234890724e+00 + 61 9.36993739187209e+00 + 62 9.40084256925487e+00 63 9.45286356660258e+00 64 9.52464585631223e+00 65 9.61230948096192e+00 - 66 9.71074418990813e+00 - 67 9.81507236552599e+00 - 68 9.92117974657176e+00 - 69 1.00244259961919e+01 + 66 9.71074418990814e+00 + 67 9.81507236552600e+00 + 68 9.92117974657179e+00 + 69 1.00244259961920e+01 70 1.01178306268727e+01 - 71 1.01986985644537e+01 + 71 1.01986985644538e+01 72 1.02671003889995e+01 - 73 1.03213098011429e+01 - 74 1.03597236984298e+01 + 73 1.03213098011430e+01 + 74 1.03597236984299e+01 75 1.03817789163109e+01 76 1.03880650963390e+01 77 1.03809140245635e+01 @@ -82,21 +82,21 @@ 80 1.03243676495902e+01 81 1.03082131278348e+01 82 1.02961310659179e+01 - 83 1.02862115513553e+01 + 83 1.02862115513552e+01 84 1.02756073299153e+01 85 1.02618115461408e+01 86 1.02435127550163e+01 87 1.02212112849545e+01 88 1.01972788307491e+01 - 89 1.01743918261207e+01 + 89 1.01743918261206e+01 90 1.01538328424605e+01 91 1.01363005552771e+01 - 92 1.01223066231827e+01 - 93 1.01118037967830e+01 + 92 1.01223066231826e+01 + 93 1.01118037967829e+01 94 1.01038502876980e+01 - 95 1.00967012947728e+01 - 96 1.00885779123137e+01 - 97 1.00784256309007e+01 - 98 1.00661429612272e+01 - 99 1.00524913461711e+01 - 100 1.00387423506482e+01 + 95 1.00967012947726e+01 + 96 1.00885779123133e+01 + 97 1.00784256308996e+01 + 98 1.00661429612359e+01 + 99 1.00524913461887e+01 + 100 1.00387423506735e+01 diff --git a/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps b/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps index dd50a5e69f..8dabebc03c 100644 --- a/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps +++ b/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps @@ -16,7 +16,7 @@ variable mass equal $a*$a*$a*${rho_0} variable dt equal 1e-3 # timestep microseconds variable skin equal 0.2*$h -region box block -${Lb} ${Lb} -${Lb} ${Lb} 0 ${a} units box +region box block -${Lb} ${Lb} -${Lb} ${Lb} -0.5 0.5 units box create_box 4 box lattice sq $a diff --git a/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps b/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps index 2e0e821480..12b2a75434 100644 --- a/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps +++ b/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps @@ -14,7 +14,7 @@ variable mass equal $a*$a*$a*${rho_0} variable dt equal 1e-3 # timestep microseconds variable skin equal 0.2*$h -region box block -$L $L -$L $L 0 $a units box +region box block -$L $L -$L $L -0.5 0.5 units box create_box 2 box lattice sq $a diff --git a/examples/PACKAGES/eff/CH4/in.ch4.dynamics b/examples/PACKAGES/eff/CH4/in.ch4.dynamics index cb06a1c8cf..6e974a287a 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4.dynamics +++ b/examples/PACKAGES/eff/CH4/in.ch4.dynamics @@ -1,40 +1,40 @@ -variable sname index ch4 +variable sname index ch4 -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} pair_style eff/cut 100.0 -pair_coeff * * +pair_coeff * * -comm_modify vel yes +comm_modify vel yes # Minimize min_style cg compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +#dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z min_modify line quadratic dmax 0.1 minimize 0 1.0e-6 1000 10000 # Dynamics -compute effTemp all temp/eff +compute effTemp all temp/eff -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp -velocity all create 300.0 4928459 dist gaussian rot yes mom yes +velocity all create 300.0 4928459 dist gaussian rot yes mom yes -timestep 0.005 -fix 1 all nve/eff +timestep 0.005 +fix 1 all nve/eff # the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz +#dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +#dump 3 all xyz 1000 ${sname}.nve.xyz -run 100000 +run 100000 diff --git a/examples/PACKAGES/eff/CH4/in.ch4.min b/examples/PACKAGES/eff/CH4/in.ch4.min index df052c728e..5159888494 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4.min +++ b/examples/PACKAGES/eff/CH4/in.ch4.min @@ -1,17 +1,17 @@ -variable sname index ch4 +variable sname index ch4 -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} pair_style eff/cut 100.0 -pair_coeff * * +pair_coeff * * -comm_modify vel yes +comm_modify vel yes compute effTemp all temp/eff @@ -24,8 +24,8 @@ variable erres equal c_energies[4] thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres -min_style cg +min_style cg compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] -minimize 0 1e-6 2000 4000 +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 diff --git a/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics b/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics index 51ca071fc6..5dc8eb0e80 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics +++ b/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics @@ -1,17 +1,17 @@ -variable sname index ch4_ionized +variable sname index ch4_ionized -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} -pair_style eff/cut 5000.0 0 0 -pair_coeff * * +pair_style eff/cut 5000.0 +pair_coeff * * -comm_modify vel yes +comm_modify vel yes # minimize @@ -20,23 +20,23 @@ min_modify line quadratic minimize 0 1.0e-6 10000 100000 # dynamics -compute effTemp all temp/eff +compute effTemp all temp/eff -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp # equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 # the custom dump includes the radii compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz +#dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +#dump 2 all xyz 100 ${sname}.nvt.xyz -run 1000000 +run 1000000 -fix 2 all nve/eff +fix 2 all nve/eff -run 1000000 +run 1000000 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 new file mode 100644 index 0000000000..f2b012f9fc --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 @@ -0,0 +1,266 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +# Minimize +min_style cg +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z +min_modify line quadratic dmax 0.1 +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -27.314082 0 -27.314082 -56588.53 + 1000 0 -34.07448 0 -34.07448 1.3464499 +Loop time of 0.0308104 on 1 procs for 1000 steps with 15 atoms + +88.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331247 -34.0744796893375 -34.0744796893447 + Force two-norm initial, final = 10.728716 0.00017815706 + Force max component initial, final = 6.1727999 8.2675815e-05 + Final line search alpha, max atom move = 1 8.2675815e-05 + Iterations, force evaluations = 1000 1943 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.012522 | 0.012522 | 0.012522 | 0.0 | 40.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00012209 | 0.00012209 | 0.00012209 | 0.0 | 0.40 +Output | 0.016563 | 0.016563 | 0.016563 | 0.0 | 53.76 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001604 | | | 5.20 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Dynamics + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +velocity all create 300.0 4928459 dist gaussian rot yes mom yes + +timestep 0.005 +fix 1 all nve/eff + +# the custom dump includes the radii +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 3 all xyz 1000 ${sname}.nve.xyz +dump 3 all xyz 1000 ch4.nve.xyz + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes + Step PotEng Temp Press + 1000 -34.07448 1050 392.66426 + 2000 -34.065618 583.71716 -618.55027 + 3000 -34.063563 475.54605 661.95076 + 4000 -34.06119 350.76183 -449.64687 + 5000 -34.0652 561.71223 -131.2575 + 6000 -34.065798 593.21728 754.38406 + 7000 -34.067408 677.86019 -409.21139 + 8000 -34.065663 586.03411 446.32573 + 9000 -34.06294 442.71136 414.41408 + 10000 -34.060101 293.33406 -1203.0131 + 11000 -34.064946 548.39598 345.29601 + 12000 -34.067323 673.49043 444.55927 + 13000 -34.063275 460.43973 -854.83884 + 14000 -34.064666 533.57265 1542.0127 + 15000 -34.063343 463.97449 -778.73252 + 16000 -34.064462 522.77625 -1.5339614 + 17000 -34.061203 351.37068 -148.19163 + 18000 -34.066534 631.87837 -237.0746 + 19000 -34.065169 560.16772 1360.7348 + 20000 -34.063042 448.13104 -664.72128 + 21000 -34.060696 324.68723 -167.83333 + 22000 -34.065376 570.90279 -831.73853 + 23000 -34.063127 452.61143 766.59984 + 24000 -34.064572 528.62282 -107.80755 + 25000 -34.06584 595.42175 610.33075 + 26000 -34.066886 650.43579 -894.20521 + 27000 -34.062035 395.20224 1754.7666 + 28000 -34.060696 324.66878 -2622.013 + 29000 -34.066777 644.66282 1551.3147 + 30000 -34.066421 625.94614 -507.44173 + 31000 -34.066163 612.36658 610.11907 + 32000 -34.063109 451.70185 -47.463209 + 33000 -34.062833 437.16794 -607.25848 + 34000 -34.061657 375.30056 -158.28097 + 35000 -34.064937 547.86519 272.75585 + 36000 -34.067509 683.23088 359.91072 + 37000 -34.067582 686.96461 -384.97405 + 38000 -34.063213 457.13191 411.86349 + 39000 -34.06272 431.13187 -594.23723 + 40000 -34.062286 408.41212 456.09079 + 41000 -34.064078 502.64096 -1149.8496 + 42000 -34.066408 625.33334 1403.4937 + 43000 -34.065948 601.03876 -773.40678 + 44000 -34.064113 504.49498 179.93456 + 45000 -34.060573 318.11433 223.38679 + 46000 -34.063614 478.24588 -409.99081 + 47000 -34.064814 541.38544 614.25246 + 48000 -34.065602 582.87984 -743.92184 + 49000 -34.063923 494.52673 474.88127 + 50000 -34.064616 530.94533 288.81199 + 51000 -34.062038 395.2991 -480.07513 + 52000 -34.06497 549.5123 -305.53764 + 53000 -34.065578 581.59919 964.80956 + 54000 -34.06766 691.12707 -437.99603 + 55000 -34.064707 535.85658 1058.6734 + 56000 -34.062481 418.58003 -1011.5341 + 57000 -34.064997 551.06731 -32.91724 + 58000 -34.064281 513.25358 374.91628 + 59000 -34.066177 613.1188 -464.85124 + 60000 -34.064718 536.29803 1011.6698 + 61000 -34.065746 590.46955 -1057.9241 + 62000 -34.063253 459.23293 1526.2698 + 63000 -34.062261 407.08636 -1743.6652 + 64000 -34.063835 489.88286 761.60266 + 65000 -34.069569 791.614 323.26812 + 66000 -34.065557 580.45685 874.52459 + 67000 -34.064917 546.77223 -1349.3606 + 68000 -34.062963 443.96697 1178.4319 + 69000 -34.063063 449.26418 -1660.686 + 70000 -34.063597 477.39716 1323.13 + 71000 -34.065424 573.47914 -131.55428 + 72000 -34.065211 562.31067 -415.56361 + 73000 -34.06339 466.38097 724.92885 + 74000 -34.062286 408.34027 -1094.3845 + 75000 -34.065545 579.79767 587.58121 + 76000 -34.066774 644.61685 -357.22241 + 77000 -34.064479 523.74831 1545.6628 + 78000 -34.065506 577.88405 -1013.2409 + 79000 -34.062874 439.24856 240.66725 + 80000 -34.06306 449.09678 -799.14252 + 81000 -34.063338 463.66067 1528.3351 + 82000 -34.066812 646.52985 -1351.1758 + 83000 -34.064724 536.65114 1338.595 + 84000 -34.063774 486.67172 -876.0475 + 85000 -34.06156 370.19256 617.89915 + 86000 -34.063628 478.95398 -134.40164 + 87000 -34.065141 558.60424 -758.03942 + 88000 -34.066732 642.27865 1159.5992 + 89000 -34.067349 674.83453 -301.45201 + 90000 -34.063623 478.69626 386.87752 + 91000 -34.061885 387.30728 -774.32296 + 92000 -34.061363 359.77745 500.06117 + 93000 -34.065724 589.32209 -469.10399 + 94000 -34.065006 551.42796 818.92294 + 95000 -34.06541 572.75191 -677.20865 + 96000 -34.062331 410.64868 1383.8935 + 97000 -34.061499 366.95753 -1715.2058 + 98000 -34.061153 348.68703 353.63545 + 99000 -34.066217 615.27816 193.79593 + 100000 -34.067739 695.36238 205.35389 + 101000 -34.067314 672.94727 929.41223 +Loop time of 2.23163 on 1 procs for 100000 steps with 15 atoms + +Performance: 19358038.198 fs/day, 0.000 hours/fs, 44810.274 timesteps/s, 672.154 katom-step/s +85.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.59187 | 0.59187 | 0.59187 | 0.0 | 26.52 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0061524 | 0.0061524 | 0.0061524 | 0.0 | 0.28 +Output | 1.5983 | 1.5983 | 1.5983 | 0.0 | 71.62 +Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.80 +Other | | 0.01755 | | | 0.79 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 new file mode 100644 index 0000000000..f278152fe2 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 @@ -0,0 +1,266 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +# Minimize +min_style cg +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z +min_modify line quadratic dmax 0.1 +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -27.314082 0 -27.314082 -56588.53 + 1000 0 -34.07448 0 -34.07448 0.39495391 +Loop time of 0.0230482 on 4 procs for 1000 steps with 15 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331249 -34.0744796901924 -34.0744796901707 + Force two-norm initial, final = 10.728716 0.00024139276 + Force max component initial, final = 6.1727999 0.00017091779 + Final line search alpha, max atom move = 1 0.00017091779 + Iterations, force evaluations = 1000 1946 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0015331 | 0.0032095 | 0.0046681 | 2.0 | 13.93 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0037211 | 0.0053887 | 0.0069902 | 1.6 | 23.38 +Output | 0.0062087 | 0.0079064 | 0.011172 | 2.2 | 34.30 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006544 | | | 28.39 + +Nlocal: 3.75 ave 6 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 11.25 ave 12 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 26.25 ave 39 max 12 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Dynamics + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +velocity all create 300.0 4928459 dist gaussian rot yes mom yes + +timestep 0.005 +fix 1 all nve/eff + +# the custom dump includes the radii +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 3 all xyz 1000 ${sname}.nve.xyz +dump 3 all xyz 1000 ch4.nve.xyz + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes + Step PotEng Temp Press + 1000 -34.07448 1050 391.71277 + 2000 -34.065618 583.70724 -617.78946 + 3000 -34.063563 475.53779 661.75865 + 4000 -34.06119 350.74901 -449.8917 + 5000 -34.065201 561.76559 -130.73147 + 6000 -34.065798 593.21893 753.94281 + 7000 -34.067408 677.86552 -409.14034 + 8000 -34.065662 586.02658 446.74947 + 9000 -34.062939 442.6953 413.93386 + 10000 -34.060101 293.35262 -1202.4169 + 11000 -34.064946 548.37877 344.89658 + 12000 -34.067324 673.52389 444.40605 + 13000 -34.063275 460.44923 -854.41022 + 14000 -34.064667 533.59655 1541.2922 + 15000 -34.063344 464.01572 -777.83895 + 16000 -34.064461 522.76554 -2.2050586 + 17000 -34.061202 351.31261 -148.09486 + 18000 -34.066534 631.89021 -236.72076 + 19000 -34.065169 560.16576 1359.8928 + 20000 -34.063042 448.14707 -663.76152 + 21000 -34.060695 324.66945 -168.3252 + 22000 -34.065376 570.90677 -831.8481 + 23000 -34.063127 452.62391 767.31463 + 24000 -34.064572 528.62018 -108.63204 + 25000 -34.06584 595.41818 610.87995 + 26000 -34.066885 650.4263 -894.11862 + 27000 -34.062035 395.1876 1754.1737 + 28000 -34.060697 324.71187 -2621.333 + 29000 -34.066777 644.68166 1550.7046 + 30000 -34.066421 625.9368 -507.12512 + 31000 -34.066163 612.3605 610.12993 + 32000 -34.063108 451.66459 -48.049967 + 33000 -34.062834 437.21062 -606.58502 + 34000 -34.061656 375.26971 -158.76936 + 35000 -34.064938 547.90576 273.26572 + 36000 -34.067508 683.20936 360.05973 + 37000 -34.067582 686.96938 -385.62265 + 38000 -34.063213 457.13708 412.74004 + 39000 -34.06272 431.16474 -595.05437 + 40000 -34.062285 408.38247 456.29631 + 41000 -34.064078 502.65934 -1149.196 + 42000 -34.066408 625.33356 1402.5676 + 43000 -34.065948 601.04311 -772.96544 + 44000 -34.064113 504.47553 179.83988 + 45000 -34.060572 318.08821 222.85125 + 46000 -34.063614 478.25613 -409.06152 + 47000 -34.064813 541.37361 613.37159 + 48000 -34.065602 582.88704 -743.72019 + 49000 -34.063922 494.52189 475.22811 + 50000 -34.064616 530.95516 288.46302 + 51000 -34.062038 395.30091 -479.68548 + 52000 -34.06497 549.50477 -305.82851 + 53000 -34.065577 581.56927 964.95886 + 54000 -34.06766 691.14533 -437.95563 + 55000 -34.064707 535.85441 1058.0886 + 56000 -34.062481 418.62259 -1010.5517 + 57000 -34.064996 551.02074 -33.54291 + 58000 -34.064281 513.27818 375.07194 + 59000 -34.066177 613.11494 -464.71576 + 60000 -34.064718 536.306 1010.9545 + 61000 -34.065746 590.47317 -1056.9192 + 62000 -34.063252 459.22005 1525.6789 + 63000 -34.06226 407.05859 -1743.9974 + 64000 -34.063836 489.91026 762.61836 + 65000 -34.069569 791.63831 322.35333 + 66000 -34.065557 580.46799 875.11714 + 67000 -34.064916 546.74052 -1349.5741 + 68000 -34.062962 443.93438 1178.1978 + 69000 -34.063064 449.3052 -1659.8695 + 70000 -34.063596 477.36452 1322.0559 + 71000 -34.065424 573.49586 -131.11749 + 72000 -34.06521 562.24612 -415.25895 + 73000 -34.06339 466.38351 724.08642 + 74000 -34.062286 408.37673 -1093.6751 + 75000 -34.065545 579.81257 586.8907 + 76000 -34.066774 644.62609 -356.7044 + 77000 -34.064479 523.75235 1545.8498 + 78000 -34.065506 577.88123 -1014.0878 + 79000 -34.062875 439.30997 241.55748 + 80000 -34.06306 449.06553 -799.58139 + 81000 -34.063338 463.64261 1528.4412 + 82000 -34.066812 646.55603 -1350.9377 + 83000 -34.064724 536.63793 1338.2148 + 84000 -34.063774 486.717 -875.60363 + 85000 -34.06156 370.19433 617.85579 + 86000 -34.063628 478.9961 -135.13703 + 87000 -34.065141 558.62541 -756.91518 + 88000 -34.066732 642.27743 1158.5797 + 89000 -34.067351 674.92164 -300.79164 + 90000 -34.063624 478.70378 386.44004 + 91000 -34.061884 387.27577 -774.22945 + 92000 -34.061364 359.79856 500.36442 + 93000 -34.065723 589.31234 -469.57015 + 94000 -34.065006 551.46665 819.01826 + 95000 -34.065409 572.7351 -676.74519 + 96000 -34.06233 410.60509 1382.9732 + 97000 -34.0615 366.99019 -1714.2302 + 98000 -34.061152 348.67783 352.89211 + 99000 -34.066217 615.29222 193.8722 + 100000 -34.067739 695.32836 206.03841 + 101000 -34.067313 672.90918 928.0541 +Loop time of 1.62544 on 4 procs for 100000 steps with 15 atoms + +Performance: 26577371.575 fs/day, 0.000 hours/fs, 61521.693 timesteps/s, 922.825 katom-step/s +93.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.066581 | 0.15332 | 0.25928 | 21.7 | 9.43 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.18521 | 0.29733 | 0.3879 | 16.1 | 18.29 +Output | 0.66513 | 0.81838 | 1.1333 | 20.4 | 50.35 +Modify | 0.01285 | 0.014237 | 0.016092 | 1.0 | 0.88 +Other | | 0.3422 | | | 21.05 + +Nlocal: 3.75 ave 5 max 3 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 11.25 ave 12 max 10 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 26.25 ave 47 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 new file mode 100644 index 0000000000..5a25dc7ca1 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 @@ -0,0 +1,2124 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres + +min_style cg +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres + 0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0 + 1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0 + 2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0 + 3 -27.865331 -27.865331 0 24.526355 0.10127324 -52.492959 0 + 4 -28.045422 -28.045422 0 24.712409 0.10172411 -52.859555 0 + 5 -28.223645 -28.223645 0 24.903863 0.10224707 -53.229755 0 + 6 -28.399975 -28.399975 0 25.100779 0.10284557 -53.603599 0 + 7 -28.574385 -28.574385 0 25.303218 0.10352343 -53.981126 0 + 8 -28.746849 -28.746849 0 25.511241 0.1042849 -54.362374 0 + 9 -28.917337 -28.917337 0 25.724911 0.10513471 -54.747383 0 + 10 -29.085821 -29.085821 0 25.944289 0.10607815 -55.136189 0 + 11 -29.252272 -29.252272 0 26.169437 0.1071211 -55.52883 0 + 12 -29.41666 -29.41666 0 26.400414 0.10827014 -55.925344 0 + 13 -29.578957 -29.578957 0 26.637279 0.10953266 -56.325768 0 + 14 -29.739132 -29.739132 0 26.880089 0.11091698 -56.730139 0 + 15 -29.897159 -29.897159 0 27.1289 0.11243247 -57.138491 0 + 16 -30.05301 -30.05301 0 27.383761 0.11408972 -57.550861 0 + 17 -30.20666 -30.20666 0 27.644721 0.11590079 -57.967282 0 + 18 -30.358087 -30.358087 0 27.911822 0.1178794 -58.387788 0 + 19 -30.507273 -30.507273 0 28.185098 0.12004129 -58.812412 0 + 20 -30.654201 -30.654201 0 28.46458 0.12240454 -59.241185 0 + 21 -30.798862 -30.798862 0 28.750284 0.12499011 -59.674136 0 + 22 -30.941253 -30.941253 0 29.042218 0.12782235 -60.111293 0 + 23 -31.08138 -31.08138 0 29.340372 0.13092981 -60.552682 0 + 24 -31.219258 -31.219258 0 29.644719 0.13434614 -60.998324 0 + 25 -31.354917 -31.354917 0 29.955211 0.13811139 -61.448239 0 + 26 -31.488402 -31.488402 0 30.271767 0.14227357 -61.902442 0 + 27 -31.619779 -31.619779 0 30.594272 0.14689089 -62.360942 0 + 28 -31.749143 -31.749143 0 30.922563 0.15203466 -62.823741 0 + 29 -31.876621 -31.876621 0 31.256418 0.15779339 -63.290833 0 + 30 -32.002388 -32.002388 0 31.595534 0.16427855 -63.7622 0 + 31 -32.126674 -32.126674 0 31.9395 0.1716329 -64.237807 0 + 32 -32.249794 -32.249794 0 32.287764 0.18004289 -64.717601 0 + 33 -32.372172 -32.372172 0 32.639566 0.1897578 -65.201496 0 + 34 -32.494388 -32.494388 0 32.993857 0.20112027 -65.689365 0 + 35 -32.61725 -32.61725 0 33.349149 0.21461763 -66.181017 0 + 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6.1727999 0.0002121793 + Final line search alpha, max atom move = 1 0.0002121793 + Iterations, force evaluations = 2000 3943 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.025529 | 0.025529 | 0.025529 | 0.0 | 61.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00025004 | 0.00025004 | 0.00025004 | 0.0 | 0.61 +Output | 0.012176 | 0.012176 | 0.012176 | 0.0 | 29.57 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.003226 | | | 7.83 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 new file mode 100644 index 0000000000..2f6f518bae --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 @@ -0,0 +1,2124 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres + +min_style cg +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres + 0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0 + 1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0 + 2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0 + 3 -27.865331 -27.865331 0 24.526355 0.10127324 -52.492959 0 + 4 -28.045422 -28.045422 0 24.712409 0.10172411 -52.859555 0 + 5 -28.223645 -28.223645 0 24.903863 0.10224707 -53.229755 0 + 6 -28.399975 -28.399975 0 25.100779 0.10284557 -53.603599 0 + 7 -28.574385 -28.574385 0 25.303218 0.10352343 -53.981126 0 + 8 -28.746849 -28.746849 0 25.511241 0.1042849 -54.362374 0 + 9 -28.917337 -28.917337 0 25.724911 0.10513471 -54.747383 0 + 10 -29.085821 -29.085821 0 25.944289 0.10607815 -55.136189 0 + 11 -29.252272 -29.252272 0 26.169437 0.1071211 -55.52883 0 + 12 -29.41666 -29.41666 0 26.400414 0.10827014 -55.925344 0 + 13 -29.578957 -29.578957 0 26.637279 0.10953266 -56.325768 0 + 14 -29.739132 -29.739132 0 26.880089 0.11091698 -56.730139 0 + 15 -29.897159 -29.897159 0 27.1289 0.11243247 -57.138491 0 + 16 -30.05301 -30.05301 0 27.383761 0.11408972 -57.550861 0 + 17 -30.20666 -30.20666 0 27.644721 0.11590079 -57.967282 0 + 18 -30.358087 -30.358087 0 27.911822 0.1178794 -58.387788 0 + 19 -30.507273 -30.507273 0 28.185098 0.12004129 -58.812412 0 + 20 -30.654201 -30.654201 0 28.46458 0.12240454 -59.241185 0 + 21 -30.798862 -30.798862 0 28.750284 0.12499011 -59.674136 0 + 22 -30.941253 -30.941253 0 29.042218 0.12782235 -60.111293 0 + 23 -31.08138 -31.08138 0 29.340372 0.13092981 -60.552682 0 + 24 -31.219258 -31.219258 0 29.644719 0.13434614 -60.998324 0 + 25 -31.354917 -31.354917 0 29.955211 0.13811139 -61.448239 0 + 26 -31.488402 -31.488402 0 30.271767 0.14227357 -61.902442 0 + 27 -31.619779 -31.619779 0 30.594272 0.14689089 -62.360942 0 + 28 -31.749143 -31.749143 0 30.922563 0.15203466 -62.823741 0 + 29 -31.876621 -31.876621 0 31.256418 0.15779339 -63.290833 0 + 30 -32.002388 -32.002388 0 31.595534 0.16427855 -63.7622 0 + 31 -32.126674 -32.126674 0 31.9395 0.1716329 -64.237807 0 + 32 -32.249794 -32.249794 0 32.287764 0.18004289 -64.717601 0 + 33 -32.372172 -32.372172 0 32.639566 0.1897578 -65.201496 0 + 34 -32.494388 -32.494388 0 32.993857 0.20112027 -65.689365 0 + 35 -32.61725 -32.61725 0 33.349149 0.21461763 -66.181017 0 + 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33.127349 0.94710064 -68.148929 0 + 1991 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1992 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1993 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1994 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1995 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1996 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1997 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1998 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1999 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 2000 -34.07448 -34.07448 0 33.127349 0.94710062 -68.148929 0 +Loop time of 0.0363811 on 4 procs for 2000 steps with 15 atoms + +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331249 -34.0744796900716 -34.0744796895726 + Force two-norm initial, final = 10.728716 0.00075759801 + Force max component initial, final = 6.1727999 0.00051554079 + Final line search alpha, max atom move = 1 0.00051554079 + Iterations, force evaluations = 2000 3946 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035511 | 0.0066605 | 0.009432 | 2.6 | 18.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0075843 | 0.010873 | 0.013988 | 2.3 | 29.89 +Output | 0.0093178 | 0.010015 | 0.011809 | 1.0 | 27.53 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.008833 | | | 24.28 + +Nlocal: 3.75 ave 6 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 11.25 ave 12 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 26.25 ave 39 max 12 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 new file mode 100644 index 0000000000..b280cb3110 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 @@ -0,0 +1,20200 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4_ionized +Reading data file ... + orthogonal box = (-5000 -5000 -5000) to (5000 5000 5000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 14 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 5000.0 +pair_coeff * * + +comm_modify vel yes + +# minimize + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5002 + ghost atom cutoff = 5002 + binsize = 2501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -33.560773 0 -33.560773 -2.8388238 + 622 0 -33.804012 0 -33.804012 3.0583031e-06 +Loop time of 0.00921583 on 1 procs for 622 steps with 14 atoms + +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -33.5607729657427 -33.8040121870298 -33.80401218703 + Force two-norm initial, final = 1.9929927 3.8799686e-07 + Force max component initial, final = 1.0150646 1.7000116e-07 + Final line search alpha, max atom move = 1 1.7000116e-07 + Iterations, force evaluations = 622 1234 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 86.66 +Neigh | 1.854e-06 | 1.854e-06 | 1.854e-06 | 0.0 | 0.02 +Comm | 9.0712e-05 | 9.0712e-05 | 9.0712e-05 | 0.0 | 0.98 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001136 | | | 12.33 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +# dynamics +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +# equilibrate +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +# the custom dump includes the radii +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 ch4_ionized.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 2 all xyz 100 ${sname}.nvt.xyz +dump 2 all xyz 100 ch4_ionized.nvt.xyz + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes + Step TotEng PotEng KinEng Temp Press + 622 -33.804012 -33.804012 0 0 3.0583031e-06 + 700 -33.804012 -33.804012 7.0604413e-16 3.7158473e-11 2.9728264e-06 + 800 -33.804012 -33.804012 6.2231494e-15 3.275188e-10 2.6252169e-06 + 900 -33.804012 -33.804012 3.435105e-14 1.8078651e-09 1.8894799e-06 + 1000 -33.804012 -33.804012 1.6540705e-13 8.7052257e-09 3.7672491e-08 + 1100 -33.804012 -33.804012 7.6713432e-13 4.0373595e-08 -3.6686641e-06 + 1200 -33.804012 -33.804012 3.5910417e-12 1.8899332e-07 -1.1200122e-05 + 1300 -33.804012 -33.804012 1.7240683e-11 9.0736177e-07 -2.7554095e-05 + 1400 -33.804012 -33.804012 8.5427133e-11 4.4959538e-06 -6.1232608e-05 + 1500 -33.804012 -33.804012 4.3700635e-10 2.2999254e-05 -0.00013310662 + 1600 -33.804012 -33.804012 2.3037228e-09 0.00012124288 -0.00029063418 + 1700 -33.804012 -33.804012 1.2483177e-08 0.0006569785 -0.00063241266 + 1800 -33.804012 -33.804012 6.9340461e-08 0.0036493266 -0.0013912929 + 1900 -33.804012 -33.804012 3.9384224e-07 0.020727566 -0.0030935022 + 2000 -33.80401 -33.804012 2.2820753e-06 0.12010359 -0.0069074409 + 2100 -33.803998 -33.804012 1.3458715e-05 0.70832015 -0.015484709 + 2200 -33.80393 -33.804011 8.0487289e-05 4.2359742 -0.034389205 + 2300 -33.803523 -33.804005 0.00048154248 25.343151 -0.073077852 + 2400 -33.801291 -33.80397 0.0026797922 141.03507 -0.13568815 + 2500 -33.794256 -33.803809 0.0095530307 502.76748 -0.21407827 + 2600 -33.795164 -33.803413 0.0082495844 434.16827 -0.50764907 + 2700 -33.799801 -33.803036 0.0032358116 170.29788 -0.76568064 + 2800 -33.799984 -33.802754 0.0027694985 145.75624 -0.84479154 + 2900 -33.796458 -33.802452 0.0059942384 315.47142 -0.7939711 + 3000 -33.79275 -33.80205 0.0092992961 489.41366 -0.67125294 + 3100 -33.796541 -33.801677 0.005135916 270.29868 -0.6403331 + 3200 -33.798252 -33.801443 0.0031904427 167.91016 -0.54564554 + 3300 -33.796537 -33.801268 0.0047309743 248.98696 -0.33134964 + 3400 -33.79192 -33.801021 0.0091008786 478.97112 0.062284142 + 3500 -33.794452 -33.800664 0.0062119301 326.92834 0.3574028 + 3600 -33.796659 -33.800326 0.0036661939 192.94851 0.57600367 + 3700 -33.796049 -33.799981 0.0039319803 206.93662 0.81361455 + 3800 -33.794887 -33.799567 0.0046799682 246.30255 1.0559974 + 3900 -33.792702 -33.799047 0.0063445337 333.90715 1.3077552 + 4000 -33.791049 -33.798389 0.0073406581 386.33229 1.5249114 + 4100 -33.792844 -33.797724 0.0048806687 256.86524 1.6049024 + 4200 -33.795043 -33.797278 0.0022347678 117.61384 1.5825753 + 4300 -33.7942 -33.797017 0.0028168558 148.24861 1.5355651 + 4400 -33.78957 -33.796765 0.0071953233 378.68345 1.4215752 + 4500 -33.789663 -33.796485 0.0068220147 359.03655 1.0960855 + 4600 -33.791837 -33.796232 0.0043949311 231.30131 0.72071271 + 4700 -33.792505 -33.796027 0.0035222151 185.37104 0.3938686 + 4800 -33.788342 -33.795792 0.0074492627 392.04805 0.09586807 + 4900 -33.785712 -33.795296 0.0095837683 504.38518 -0.41666964 + 5000 -33.790506 -33.794737 0.0042312773 222.68835 -0.96066665 + 5100 -33.790799 -33.794296 0.0034969793 184.0429 -1.2722315 + 5200 -33.789006 -33.793884 0.0048781777 256.73414 -1.5036915 + 5300 -33.787659 -33.793505 0.0058463257 307.68691 -1.706756 + 5400 -33.787428 -33.793263 0.005835045 307.09321 -1.8448126 + 5500 -33.787492 -33.793234 0.0057420306 302.19795 -1.8798082 + 5600 -33.787823 -33.793447 0.0056244402 296.00927 -1.8083929 + 5700 -33.788795 -33.793867 0.0050718497 266.92692 -1.6522419 + 5800 -33.789296 -33.794431 0.005134748 270.23721 -1.4106096 + 5900 -33.789023 -33.795094 0.0060702492 319.4718 -1.0810841 + 6000 -33.789512 -33.795765 0.0062534844 329.11531 -0.71197322 + 6100 -33.792039 -33.796287 0.0042482251 223.5803 -0.40790539 + 6200 -33.793361 -33.796641 0.0032798965 172.61803 -0.15124112 + 6300 -33.791281 -33.796933 0.0056521426 297.46722 0.16267623 + 6400 -33.785824 -33.797178 0.0113542 597.56142 0.64222132 + 6500 -33.7918 -33.797182 0.0053812552 283.21066 0.83429296 + 6600 -33.792836 -33.797097 0.0042611894 224.2626 0.98528515 + 6700 -33.791601 -33.797001 0.0053999895 284.19663 1.1108161 + 6800 -33.789487 -33.796904 0.0074171327 390.35708 1.1876497 + 6900 -33.790428 -33.796825 0.0063965735 336.64596 1.1284391 + 7000 -33.794184 -33.796829 0.0026455542 139.23316 0.96413871 + 7100 -33.793901 -33.796958 0.0030566609 160.86934 0.83341309 + 7200 -33.789361 -33.79726 0.0078994372 415.74033 0.66331067 + 7300 -33.789632 -33.797633 0.0080017515 421.12504 0.28020669 + 7400 -33.792427 -33.797885 0.0054578167 287.24002 -0.11753674 + 7500 -33.79301 -33.798048 0.0050387516 265.185 -0.43197683 + 7600 -33.792422 -33.798147 0.0057249225 301.29756 -0.71339323 + 7700 -33.790548 -33.798167 0.007618128 400.93528 -0.96829765 + 7800 -33.788433 -33.79806 0.0096268133 506.6506 -1.231179 + 7900 -33.793707 -33.797886 0.0041790327 219.93876 -1.5426903 + 8000 -33.794692 -33.797794 0.0031010449 163.20523 -1.6441141 + 8100 -33.79177 -33.797799 0.0060283568 317.26704 -1.5844331 + 8200 -33.788728 -33.797902 0.0091734436 482.79015 -1.4254757 + 8300 -33.791944 -33.798051 0.0061068204 321.39651 -1.3269979 + 8400 -33.792915 -33.798241 0.0053259973 280.30249 -1.1495539 + 8500 -33.792813 -33.798476 0.0056637299 298.07705 -0.90615802 + 8600 -33.792557 -33.798724 0.0061671657 324.57243 -0.62010076 + 8700 -33.793463 -33.79893 0.0054665474 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-2.3755425 + 999800 -33.791536 -33.798375 0.0068393154 359.94707 -2.1465196 + 999900 -33.792319 -33.798521 0.0062015378 326.3814 -1.8166928 + 1000000 -33.795834 -33.798467 0.0026330017 138.57253 -1.5012117 + 1000100 -33.797027 -33.798733 0.0017064923 89.811167 -1.1940922 + 1000200 -33.795109 -33.799018 0.003909223 205.73892 -0.7135307 + 1000300 -33.792801 -33.799361 0.0065602104 345.25802 0.027715471 + 1000400 -33.793411 -33.799848 0.006436506 338.74757 0.77324377 + 1000500 -33.795414 -33.799842 0.0044286043 233.07349 1.3606719 + 1000600 -33.796446 -33.799877 0.0034315932 180.60169 1.8125515 + 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 +Loop time of 5.90316 on 1 procs for 1000000 steps with 14 atoms + +Performance: 14636220.835 fs/day, 0.000 hours/fs, 169400.704 timesteps/s, 2.372 Matom-step/s +98.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.956 | 4.956 | 4.956 | 0.0 | 83.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 1.01 +Output | 0.25311 | 0.25311 | 0.25311 | 0.0 | 4.29 +Modify | 0.51294 | 0.51294 | 0.51294 | 0.0 | 8.69 +Other | | 0.1216 | | | 2.06 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 2 all nve/eff + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:296) +Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes + Step TotEng PotEng KinEng Temp Press + 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 + 1000700 -33.794022 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261.28773 0.25541459 + 1988200 -33.7921 -33.796054 0.003953815 208.08575 0.018769925 + 1988300 -33.789461 -33.798261 0.0087999281 463.13237 -0.18554667 + 1988400 -33.792796 -33.796772 0.0039753942 209.22145 -0.45746681 + 1988500 -33.794402 -33.802034 0.0076317168 401.65045 -0.42755201 + 1988600 -33.796001 -33.797464 0.0014625115 76.970676 -0.52508998 + 1988700 -33.793624 -33.801458 0.0078335527 412.27289 -0.23006538 + 1988800 -33.790474 -33.796694 0.0062196412 327.33417 0.086021088 + 1988900 -33.789947 -33.802098 0.012151176 639.50555 0.54245723 + 1989000 -33.795778 -33.79629 0.00051144164 26.916718 0.4766343 + 1989100 -33.794804 -33.801468 0.0066637888 350.70926 0.69813012 + 1989200 -33.794363 -33.79748 0.0031167886 164.0338 0.58738447 + 1989300 -33.790904 -33.801917 0.011012229 579.56381 0.53795839 + 1989400 -33.793493 -33.795143 0.0016503462 86.856247 0.082855878 + 1989500 -33.79291 -33.803054 0.010143693 533.8535 0.031547786 + 1989600 -33.794997 -33.797727 0.0027295475 143.65365 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0.027024344 + 1991200 -33.784168 -33.789556 0.0053881243 283.57218 -0.32347797 + 1991300 -33.788958 -33.797758 0.0088002636 463.15003 -0.29062368 + 1991400 -33.794175 -33.799297 0.0051221309 269.57318 -0.27596027 + 1991500 -33.794111 -33.800344 0.0062332119 328.04838 -0.17986406 + 1991600 -33.793942 -33.797832 0.0038900645 204.73063 -0.095872735 + 1991700 -33.793036 -33.799905 0.0068694647 361.5338 0.1837122 + 1991800 -33.793633 -33.8007 0.0070670063 371.93024 0.36884927 + 1991900 -33.795397 -33.799395 0.0039972269 210.37049 0.38239493 + 1992000 -33.796353 -33.799639 0.0032862705 172.95349 0.37995431 + 1992100 -33.795378 -33.79986 0.0044827489 235.92308 0.36458541 + 1992200 -33.788625 -33.799943 0.011317782 595.64477 0.36118159 + 1992300 -33.789979 -33.795057 0.0050779938 267.25028 -0.051953628 + 1992400 -33.7933 -33.799988 0.0066874646 351.9553 -0.18177211 + 1992500 -33.79487 -33.799292 0.0044222425 232.73868 -0.26654736 + 1992600 -33.793517 -33.801273 0.0077561173 408.19754 -0.23133162 + 1992700 -33.793364 -33.795171 0.0018065833 95.078868 -0.32599805 + 1992800 -33.787132 -33.799816 0.012683648 667.52906 0.087344292 + 1992900 -33.784937 -33.793014 0.0080763352 425.05032 0.27400864 + 1993000 -33.791665 -33.80147 0.009805166 516.03714 0.45559503 + 1993100 -33.795126 -33.796104 0.00097803906 51.473323 0.33803406 + 1993200 -33.794124 -33.802636 0.0085116011 447.95798 0.49900461 + 1993300 -33.794527 -33.797551 0.0030247029 159.18742 0.31128174 + 1993400 -33.787912 -33.800192 0.012279662 646.26763 0.28997392 + 1993500 -33.787814 -33.789304 0.0014897951 78.406589 -0.2205508 + 1993600 -33.792181 -33.803483 0.011302242 594.82691 -0.12859943 + 1993700 -33.795955 -33.797881 0.0019263658 101.38292 -0.37624023 + 1993800 -33.793797 -33.801489 0.007692014 404.82383 -0.27893767 + 1993900 -33.793448 -33.794614 0.0011655932 61.344128 -0.26724605 + 1994000 -33.78626 -33.803891 0.017631281 927.91861 0.33551036 + 1994100 -33.789463 -33.791418 0.0019547243 102.8754 0.2148355 + 1994200 -33.793947 -33.801527 0.0075802184 398.94013 0.48201498 + 1994300 -33.796415 -33.79783 0.001415293 74.485608 0.41822211 + 1994400 -33.793598 -33.803819 0.010221309 537.93835 0.537737 + 1994500 -33.791406 -33.792835 0.0014284469 75.177885 0.16995808 + 1994600 -33.785545 -33.799752 0.014207668 747.73692 0.15456984 + 1994700 -33.794453 -33.79707 0.0026168978 137.725 -0.26471494 + 1994800 -33.795485 -33.803201 0.0077157779 406.07451 -0.21968257 + 1994900 -33.795863 -33.796722 0.00085891577 45.203971 -0.39804943 + 1995000 -33.791467 -33.801133 0.009666338 508.73074 -0.11439244 + 1995100 -33.78978 -33.79521 0.005429442 285.74669 0.056479214 + 1995200 -33.792023 -33.80171 0.009687554 509.84732 0.31098241 + 1995300 -33.797435 -33.798473 0.00103787 54.62217 0.20982828 + 1995400 -33.795993 -33.801924 0.0059311429 312.15076 0.37479001 + 1995500 -33.793082 -33.798256 0.0051737977 272.29236 0.34697141 + 1995600 -33.789592 -33.79935 0.0097575143 513.52928 0.3156051 + 1995700 -33.792235 -33.795463 0.0032280641 169.89014 0.047375455 + 1995800 -33.795114 -33.801368 0.0062544508 329.16616 0.034665769 + 1995900 -33.798264 -33.801463 0.0031986551 168.34236 -0.06849231 + 1996000 -33.797373 -33.800769 0.0033964 178.7495 -0.10292446 + 1996100 -33.794275 -33.798486 0.0042108648 221.61406 -0.099658743 + 1996200 -33.790965 -33.799423 0.0084579023 445.13186 0.076425276 + 1996300 -33.790492 -33.798892 0.0083995241 442.05946 0.13975876 + 1996400 -33.794182 -33.797919 0.0037367095 196.65969 0.056606375 + 1996500 -33.796495 -33.800879 0.0043839985 230.72593 0.13616268 + 1996600 -33.796263 -33.80063 0.0043669275 229.8275 0.17672905 + 1996700 -33.794075 -33.800611 0.0065362831 343.99875 0.18426705 + 1996800 -33.793468 -33.796176 0.0027086487 142.55377 0.068200006 + 1996900 -33.791544 -33.800866 0.0093219229 490.60449 0.19842423 + 1997000 -33.79424 -33.798638 0.004397211 231.42129 0.062180385 + 1997100 -33.797447 -33.802008 0.0045611701 240.05031 0.022637023 + 1997200 -33.798104 -33.799087 0.00098290263 51.729289 -0.071173841 + 1997300 -33.793365 -33.802666 0.0093009659 489.50154 0.11906975 + 1997400 -33.792083 -33.79585 0.0037665182 198.22849 0.027685285 + 1997500 -33.790885 -33.800526 0.0096413716 507.41679 0.11859754 + 1997600 -33.794298 -33.795753 0.0014553773 76.595211 -0.019050433 + 1997700 -33.794778 -33.803582 0.0088040474 463.34916 0.19419757 + 1997800 -33.799244 -33.800175 0.00093077213 48.985707 0.024631633 + 1997900 -33.799463 -33.80289 0.0034274905 180.38577 0.066235389 + 1998000 -33.798574 -33.799438 0.00086361716 45.451401 0.022955923 + 1998100 -33.794466 -33.803957 0.009490358 499.46908 0.20034972 + 1998200 -33.79422 -33.795402 0.0011823494 62.225996 -0.016956219 + 1998300 -33.790666 -33.80107 0.01040349 547.52638 0.13841367 + 1998400 -33.792608 -33.794806 0.0021983403 115.69669 -0.014115933 + 1998500 -33.79397 -33.80339 0.0094199709 495.76466 0.14146107 + 1998600 -33.797624 -33.798036 0.00041153417 21.658677 -0.05869305 + 1998700 -33.795844 -33.802429 0.0065854923 346.58858 0.079755023 + 1998800 -33.791843 -33.795986 0.0041430473 218.04488 0.089271699 + 1998900 -33.787513 -33.80228 0.014766822 777.16468 0.33386201 + 1999000 -33.792701 -33.793752 0.0010510947 55.318176 0.031662733 + 1999100 -33.792502 -33.801104 0.0086019328 452.71205 0.22277278 + 1999200 -33.794392 -33.797629 0.0032377605 170.40045 0.13958104 + 1999300 -33.792738 -33.801405 0.0086663375 456.10161 0.20995447 + 1999400 -33.792981 -33.795462 0.0024817188 130.61065 0.035508096 + 1999500 -33.792353 -33.801869 0.0095155086 500.79273 0.17574971 + 1999600 -33.796143 -33.79966 0.0035173812 185.11663 0.026886264 + 1999700 -33.796509 -33.801248 0.0047394308 249.43202 0.010310493 + 1999800 -33.795479 -33.797858 0.0023789019 125.19949 -0.053890391 + 1999900 -33.789298 -33.800292 0.010993814 578.59461 0.15997757 + 2000000 -33.790221 -33.797052 0.00683166 359.54417 0.087368715 + 2000100 -33.792799 -33.798926 0.0061267725 322.44657 0.06246895 + 2000200 -33.795107 -33.799087 0.0039794126 209.43294 0.051537313 + 2000300 -33.794725 -33.80121 0.0064853884 341.32021 0.14179937 + 2000400 -33.793861 -33.799251 0.0053892732 283.63264 0.11053063 + 2000500 -33.793172 -33.79758 0.0044080243 231.99039 0.067383889 + 2000600 -33.79271 -33.799374 0.0066636115 350.69993 0.14018744 + 2000622 -33.79372 -33.796595 0.0028745738 151.28625 0.079498102 +Loop time of 5.98659 on 1 procs for 1000000 steps with 14 atoms + +Performance: 14432247.192 fs/day, 0.000 hours/fs, 167039.898 timesteps/s, 2.339 Matom-step/s +98.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.954 | 4.954 | 4.954 | 0.0 | 82.75 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.059528 | 0.059528 | 0.059528 | 0.0 | 0.99 +Output | 0.24858 | 0.24858 | 0.24858 | 0.0 | 4.15 +Modify | 0.60312 | 0.60312 | 0.60312 | 0.0 | 10.07 +Other | | 0.1214 | | | 2.03 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 new file mode 100644 index 0000000000..e892cc2ecb --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 @@ -0,0 +1,20200 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4_ionized +Reading data file ... + orthogonal box = (-5000 -5000 -5000) to (5000 5000 5000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 14 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 5000.0 +pair_coeff * * + +comm_modify vel yes + +# minimize + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5002 + ghost atom cutoff = 5002 + binsize = 2501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.363 | 5.363 | 5.363 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -33.560773 0 -33.560773 -2.8388238 + 486 0 -33.804012 0 -33.804012 -1.9828677e-05 +Loop time of 0.00792089 on 4 procs for 486 steps with 14 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -33.5607729657428 -33.8040121870296 -33.8040121870296 + Force two-norm initial, final = 1.9929927 9.6909031e-07 + Force max component initial, final = 1.0150646 4.1050737e-07 + Final line search alpha, max atom move = 1 4.1050737e-07 + Iterations, force evaluations = 486 961 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00066957 | 0.0016816 | 0.0030093 | 2.4 | 21.23 +Neigh | 1.122e-06 | 1.3425e-06 | 1.683e-06 | 0.0 | 0.02 +Comm | 0.0022696 | 0.0039923 | 0.0052638 | 2.0 | 50.40 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.002246 | | | 28.35 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 49 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +# dynamics +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +# equilibrate +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +# the custom dump includes the radii +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 ch4_ionized.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 2 all xyz 100 ${sname}.nvt.xyz +dump 2 all xyz 100 ch4_ionized.nvt.xyz + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes + Step TotEng PotEng KinEng Temp Press + 486 -33.804012 -33.804012 0 0 -1.9828677e-05 + 500 -33.804012 -33.804012 4.9216687e-16 2.5902303e-11 -1.9822045e-05 + 600 -33.804012 -33.804012 5.407664e-15 2.8460053e-10 -1.9344763e-05 + 700 -33.804012 -33.804012 3.5168354e-14 1.8508791e-09 -1.795956e-05 + 800 -33.804012 -33.804012 1.633087e-13 8.5947913e-09 -1.4702717e-05 + 900 -33.804012 -33.804012 6.8036822e-13 3.5807172e-08 -7.4255519e-06 + 1000 -33.804012 -33.804012 2.9335492e-12 1.5439008e-07 7.3856316e-06 + 1100 -33.804012 -33.804012 1.34395e-11 7.0730891e-07 3.873764e-05 + 1200 -33.804012 -33.804012 6.3726301e-11 3.3538584e-06 0.0001054369 + 1300 -33.804012 -33.804012 3.1044958e-10 1.6338684e-05 0.00024667796 + 1400 -33.804012 -33.804012 1.5605509e-09 8.2130404e-05 0.00055508026 + 1500 -33.804012 -33.804012 8.1005913e-09 0.00042632689 0.001234583 + 1600 -33.804012 -33.804012 4.3294621e-08 0.0022785573 0.0027449337 + 1700 -33.804012 -33.804012 2.3741868e-07 0.012495134 0.0061628213 + 1800 -33.804011 -33.804012 1.3323071e-06 0.070118132 0.013967491 + 1900 -33.804004 -33.804012 7.6328618e-06 0.40171071 0.031993014 + 2000 -33.803966 -33.804011 4.4513406e-05 2.3427009 0.07431374 + 2100 -33.803744 -33.804006 0.00026207279 13.792657 0.17571318 + 2200 -33.80248 -33.803976 0.001496458 78.757248 0.42566855 + 2300 -33.797142 -33.80383 0.0066877912 351.97249 1.0204871 + 2400 -33.792787 -33.803353 0.010566166 556.08791 1.8877551 + 2500 -33.79845 -33.80275 0.004300138 226.31243 2.3967713 + 2600 -33.799764 -33.802324 0.0025602747 134.74497 2.7026533 + 2700 -33.797589 -33.801975 0.004385766 230.81895 2.9526619 + 2800 -33.792463 -33.801585 0.0091225371 480.11099 3.1933729 + 2900 -33.794471 -33.801233 0.0067611624 355.83394 3.173445 + 3000 -33.797509 -33.801059 0.0035502344 186.84567 3.0106642 + 3100 -33.797117 -33.801017 0.0039003624 205.27259 2.8042649 + 3200 -33.792666 -33.801017 0.0083510271 439.50711 2.4836192 + 3300 -33.792962 -33.800896 0.0079333084 417.52295 1.8700875 + 3400 -33.797458 -33.800667 0.0032085592 168.86361 1.2853908 + 3500 -33.797442 -33.800419 0.0029761841 156.63391 0.88703749 + 3600 -33.795925 -33.800068 0.0041426927 218.02622 0.47654461 + 3700 -33.793036 -33.799508 0.0064720739 340.61947 0.0095225483 + 3800 -33.791733 -33.798695 0.0069616594 366.38592 -0.52270389 + 3900 -33.793286 -33.797856 0.0045695512 240.49141 -0.98589215 + 4000 -33.795058 -33.797299 0.0022410297 117.94339 -1.2283444 + 4100 -33.79404 -33.797063 0.0030231532 159.10586 -1.2087189 + 4200 -33.789385 -33.797075 0.0076897034 404.70223 -0.87019213 + 4300 -33.789954 -33.797289 0.0073345025 386.00832 -0.40722569 + 4400 -33.793205 -33.797559 0.0043537665 229.13485 0.034568955 + 4500 -33.79391 -33.797843 0.0039332717 207.00458 0.52031734 + 4600 -33.78906 -33.798162 0.009102238 479.04267 1.2506757 + 4700 -33.787381 -33.798366 0.010985121 578.13709 2.2618458 + 4800 -33.793643 -33.798271 0.0046276438 243.54876 2.8177553 + 4900 -33.793833 -33.79811 0.0042770773 225.09876 3.2945369 + 5000 -33.791369 -33.797907 0.0065383677 344.10846 3.7741249 + 5100 -33.788469 -33.797628 0.0091588068 482.01983 4.2466074 + 5200 -33.793761 -33.797395 0.0036339636 191.25226 4.3948755 + 5300 -33.79523 -33.797403 0.0021729407 114.35993 4.3855756 + 5400 -33.793252 -33.797674 0.0044223872 232.74629 4.25555 + 5500 -33.790806 -33.798246 0.0074400925 391.56543 3.8893252 + 5600 -33.79232 -33.798891 0.0065712693 345.84004 3.2976736 + 5700 -33.794652 -33.799415 0.0047623605 250.63878 2.6889667 + 5800 -33.79565 -33.799822 0.0041715855 219.54682 2.1269259 + 5900 -33.795325 -33.800141 0.0048165726 253.49192 1.5784103 + 6000 -33.792506 -33.800375 0.0078693489 414.15682 0.97359901 + 6100 -33.793409 -33.800412 0.0070026215 368.54172 0.23576439 + 6200 -33.796766 -33.800294 0.0035279789 185.67438 -0.34495693 + 6300 -33.796905 -33.800172 0.0032667307 171.92512 -0.67261555 + 6400 -33.790888 -33.800034 0.0091466937 481.38233 -0.84031448 + 6500 -33.791433 -33.799816 0.0083832277 441.2018 -1.1064871 + 6600 -33.794605 -33.799662 0.0050571405 266.15279 -1.2559892 + 6700 -33.794972 -33.799639 0.0046672307 245.63219 -1.2059807 + 6800 -33.792997 -33.799746 0.0067490417 355.19604 -0.97009659 + 6900 -33.787332 -33.79996 0.01262788 664.59409 -0.47430453 + 7000 -33.795237 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0.0059071976 310.89054 0.60817289 + 997300 -33.792151 -33.79833 0.0061793166 325.21192 0.017980892 + 997400 -33.787605 -33.797509 0.0099041665 521.24745 -0.70140423 + 997500 -33.791516 -33.798718 0.0072023281 379.0521 -1.4026677 + 997600 -33.795209 -33.797521 0.0023115161 121.65303 -1.9051833 + 997700 -33.793886 -33.797945 0.0040583482 213.58725 -2.1067956 + 997800 -33.790016 -33.798177 0.0081608123 429.49627 -2.0870268 + 997900 -33.790787 -33.797137 0.0063498263 334.1857 -2.1385175 + 998000 -33.792835 -33.799104 0.0062696665 329.96695 -1.964581 + 998100 -33.79378 -33.798796 0.0050166848 264.02365 -1.684822 + 998200 -33.793565 -33.798633 0.0050682632 266.73817 -1.3269278 + 998300 -33.791194 -33.80002 0.0088263342 464.5221 -0.70779155 + 998400 -33.791354 -33.798546 0.0071921134 378.51452 -0.071887108 + 998500 -33.795495 -33.799293 0.0037981127 199.89128 0.40854419 + 998600 -33.795965 -33.799668 0.0037025388 194.86131 0.85978245 + 998700 -33.792623 -33.797947 0.0053244692 280.22206 1.351317 + 998800 -33.789805 -33.798761 0.0089556798 471.32944 2.0446974 + 998900 -33.792155 -33.798291 0.0061361263 322.93885 2.5429443 + 999000 -33.793414 -33.79729 0.0038754973 203.96397 2.8110015 + 999100 -33.792054 -33.798501 0.0064468487 339.2919 3.0422782 + 999200 -33.784334 -33.797268 0.012934331 680.7223 3.2576974 + 999300 -33.790579 -33.797794 0.0072149386 379.71578 3.0376044 + 999400 -33.793701 -33.799185 0.0054841817 288.62759 2.8216253 + 999500 -33.793918 -33.798494 0.0045756332 240.81149 2.54288 + 999600 -33.792328 -33.799011 0.0066822314 351.67988 2.1069937 + 999700 -33.791838 -33.799873 0.008034754 422.86193 1.5497872 + 999800 -33.795632 -33.799151 0.0035193584 185.22069 0.92913223 + 999900 -33.796839 -33.799924 0.0030851809 162.37032 0.46058322 + 1000000 -33.794152 -33.799836 0.0056840524 299.14661 0.054937448 + 1000100 -33.790058 -33.798363 0.0083047507 437.07162 -0.56556796 + 1000200 -33.793128 -33.799661 0.0065334476 343.84952 -1.2437276 + 1000300 -33.794669 -33.798833 0.004164271 219.16187 -1.6821043 + 1000400 -33.793593 -33.798369 0.0047758557 251.34902 -1.9134243 + 1000486 -33.786963 -33.799247 0.012283799 646.48538 -1.9534421 +Loop time of 5.71522 on 4 procs for 1000000 steps with 14 atoms + +Performance: 15117529.470 fs/day, 0.000 hours/fs, 174971.406 timesteps/s, 2.450 Matom-step/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10592 | 1.2856 | 2.7417 | 91.4 | 22.49 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.5526 | 3.078 | 4.3566 | 61.3 | 53.86 +Output | 0.23935 | 0.25402 | 0.28213 | 3.3 | 4.44 +Modify | 0.59025 | 0.70581 | 0.79451 | 9.6 | 12.35 +Other | | 0.3918 | | | 6.86 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 50 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 2 all nve/eff + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:296) +Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes + Step TotEng PotEng KinEng Temp Press + 1000486 -33.786963 -33.799247 0.012283799 646.48538 -1.9534421 + 1000500 -33.785243 -33.799175 0.013931445 733.19951 -1.9711635 + 1000600 -33.791176 -33.79817 0.006993769 368.07583 -2.0528374 + 1000700 -33.793949 -33.798364 0.0044144912 232.33074 -1.6908684 + 1000800 -33.793498 -33.799473 0.0059755656 314.48869 -0.87004294 + 1000900 -33.792385 -33.799393 0.0070077989 368.8142 0.29540256 + 1001000 -33.792566 -33.797984 0.0054174886 285.11759 1.3203189 + 1001100 -33.794046 -33.797873 0.0038269821 201.41065 2.0493517 + 1001200 -33.794059 -33.798639 0.0045797249 241.02684 2.4242619 + 1001300 -33.78955 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0.00011378264 5.9882788 -0.61528776 + 1994500 -33.789844 -33.803901 0.014057019 739.80836 -0.2655789 + 1994600 -33.794525 -33.794597 7.2573873e-05 3.8194982 -0.41799152 + 1994700 -33.797622 -33.80384 0.006217134 327.20221 -0.1178247 + 1994800 -33.79926 -33.799444 0.00018438237 9.7038795 -0.093845822 + 1994900 -33.79532 -33.803811 0.0084909517 446.87122 0.26086594 + 1995000 -33.793594 -33.794576 0.00098174886 51.668567 0.40230801 + 1995100 -33.789913 -33.80324 0.013326906 701.38319 0.9047978 + 1995200 -33.794599 -33.795349 0.00074985785 39.46435 0.73560503 + 1995300 -33.79634 -33.803145 0.0068053131 358.15756 0.83472964 + 1995400 -33.798196 -33.799048 0.00085125902 44.801003 0.54789338 + 1995500 -33.795892 -33.8031 0.0072079674 379.3489 0.3707964 + 1995600 -33.795345 -33.797482 0.0021367665 112.45612 -0.11539065 + 1995700 -33.792332 -33.802291 0.0099589657 524.13148 -0.39949336 + 1995800 -33.792787 -33.795726 0.0029386868 154.66047 -0.91612651 + 1995900 -33.792331 -33.801207 0.0088761879 467.14585 -0.92554282 + 1996000 -33.796526 -33.798612 0.0020869418 109.83389 -0.99848053 + 1996100 -33.796296 -33.801865 0.0055691986 293.10195 -0.6689838 + 1996200 -33.794557 -33.798651 0.0040943307 215.48097 -0.2280587 + 1996300 -33.788787 -33.799942 0.011155358 587.09654 0.64667854 + 1996400 -33.791608 -33.797319 0.0057106663 300.54727 1.3032803 + 1996500 -33.794215 -33.80003 0.0058150714 306.04202 1.675328 + 1996600 -33.794434 -33.798657 0.0042232241 222.26452 1.62465 + 1996700 -33.793015 -33.799231 0.0062156378 327.12347 1.3171128 + 1996800 -33.79104 -33.798459 0.007419059 390.45846 0.68788826 + 1996900 -33.792877 -33.799255 0.0063783187 335.68522 -0.10853281 + 1997000 -33.797445 -33.801555 0.0041096505 216.28724 -0.63614466 + 1997100 -33.797623 -33.800555 0.0029317369 154.2947 -0.8841068 + 1997200 -33.794207 -33.800679 0.0064713035 340.57893 -0.86216816 + 1997300 -33.792883 -33.797072 0.0041888019 220.45291 -0.73209874 + 1997400 -33.791845 -33.800607 0.00876227 461.15045 -0.27119694 + 1997500 -33.793714 -33.797246 0.0035323451 185.90417 0.046056538 + 1997600 -33.794874 -33.802017 0.0071423232 375.8941 0.49436409 + 1997700 -33.798169 -33.799888 0.0017193679 90.488799 0.58817697 + 1997800 -33.799176 -33.803209 0.0040327025 212.23754 0.67288167 + 1997900 -33.798473 -33.799545 0.001072175 56.427613 0.51892725 + 1998000 -33.791727 -33.802542 0.010814973 569.1824 0.39198987 + 1998100 -33.793095 -33.794921 0.0018260493 96.103346 -0.24256036 + 1998200 -33.792423 -33.802674 0.010251142 539.50847 -0.44153788 + 1998300 -33.795979 -33.79684 0.00086138828 45.334097 -0.83341078 + 1998400 -33.795906 -33.803288 0.0073812127 388.46664 -0.70045988 + 1998500 -33.797702 -33.798381 0.00067905313 35.73796 -0.65953545 + 1998600 -33.793584 -33.803671 0.010087169 530.87869 -0.1441107 + 1998700 -33.791794 -33.793423 0.0016290767 85.736853 0.2238323 + 1998800 -33.789758 -33.803256 0.013498333 710.40523 1.0672984 + 1998900 -33.796019 -33.796185 0.00016540547 8.7051425 1.090177 + 1999000 -33.795346 -33.803044 0.0076981869 405.14871 1.2727782 + 1999100 -33.796138 -33.796703 0.00056452902 29.710659 0.9373756 + 1999200 -33.792785 -33.803866 0.011081278 583.19776 0.70906056 + 1999300 -33.79446 -33.795956 0.0014965514 78.762166 -0.061010488 + 1999400 -33.79464 -33.803632 0.00899211 473.24673 -0.40992196 + 1999500 -33.798972 -33.799095 0.0001234424 6.4966636 -0.86976697 + 1999600 -33.797387 -33.803292 0.0059048797 310.76855 -0.77776201 + 1999700 -33.794802 -33.795738 0.00093590201 49.255688 -0.66029969 + 1999800 -33.79136 -33.803471 0.012110761 637.37857 -0.032809406 + 1999900 -33.794665 -33.796158 0.0014936841 78.611262 0.23264679 + 2000000 -33.794845 -33.803195 0.0083504319 439.47578 0.73583733 + 2000100 -33.797842 -33.798574 0.00073153014 38.499779 0.72992291 + 2000200 -33.796887 -33.802925 0.0060380938 317.77949 0.86186647 + 2000300 -33.794508 -33.796507 0.0019984526 105.17678 0.62593273 + 2000400 -33.789242 -33.80202 0.012777512 672.46908 0.42278028 + 2000486 -33.790572 -33.801935 0.011362905 598.01955 0.011812493 +Loop time of 5.7871 on 4 procs for 1000000 steps with 14 atoms + +Performance: 14929750.690 fs/day, 0.000 hours/fs, 172798.040 timesteps/s, 2.419 Matom-step/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10758 | 1.289 | 2.7509 | 91.5 | 22.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.5581 | 3.0978 | 4.3969 | 61.9 | 53.53 +Output | 0.23586 | 0.25046 | 0.27826 | 3.3 | 4.33 +Modify | 0.61232 | 0.75216 | 0.85487 | 10.7 | 13.00 +Other | | 0.3977 | | | 6.87 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 50 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 index c419b11144..ec305b5f8f 100644 --- a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 +++ b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 @@ -3,12 +3,11 @@ # General parameters -variable sname index Si2H6 -log ${sname}.log +variable sname index Si2H6 -units electron -newton on -boundary f f f +units electron +newton on +boundary f f f atom_style electron @@ -23,7 +22,7 @@ variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] -comm_modify vel yes +comm_modify vel yes compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] @@ -39,12 +38,12 @@ thermo_modify temp effTemp press effPress # Minimization min_style cg -dump 1 all xyz 2 ${sname}.min.xyz +#dump 1 all xyz 2 ${sname}.min.xyz compute 1 all property/atom spin eradius erforce -dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] min_modify line quadratic minimize 0 1.0e-5 1000 10000 -undump 1 -undump 2 +#undump 1 +#undump 2 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang index e33f77b57e..0e3389c12a 100644 --- a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang +++ b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang @@ -3,18 +3,17 @@ # General parameters -variable sname index Si2H6.ang -log ${sname}.log +variable sname index Si2H6.ang -units real -newton on -boundary f f f +units real +newton on +boundary f f f atom_style electron read_data data.${sname} -pair_style eff/cut 529.177249 +pair_style eff/cut 529.177249 ecp 1 Si pair_coeff * * compute energies all pair eff/cut @@ -23,7 +22,7 @@ variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] -comm_modify vel yes +comm_modify vel yes compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] @@ -39,21 +38,21 @@ thermo_modify temp effTemp press effPress # Minimization min_style cg -dump 1 all xyz 10 ${sname}.min.xyz +#dump 1 all xyz 10 ${sname}.min.xyz compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] min_modify line quadratic minimize 0 1.0e-6 2000 10000 -undump 1 -undump 2 +#undump 1 +#undump 2 # Equilibrate at 300K velocity all create 300.0 4928459 rot yes mom yes dist gaussian timestep 0.001 -dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] #fix 0 all langevin/eff 300.0 300.0 0.1 fix 1 all nvt/eff temp 300.0 300.0 0.1 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 new file mode 100644 index 0000000000..c3acc2dd64 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 @@ -0,0 +1,20189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 529.177249 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 10 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-6 2000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -5050.1521 -5050.1521 0 3444.1415 1317.4784 -9811.772 0 0 0.048396025 0.048396025 + 10 -6181.4654 -6181.4654 0 3753.15 830.37457 -10764.99 0 0 0.0242879 0.0242879 + 20 -6254.9729 -6254.9729 0 3871.4029 665.15453 -10791.53 0 0 0.0053673679 0.0053673679 + 30 -6259.1457 -6259.1457 0 3724.221 630.24895 -10613.616 0 0 6.0271678e-06 6.0271678e-06 + 40 -6259.1461 -6259.1461 0 3723.6439 630.2123 -10613.002 0 0 -3.122198e-07 -3.122198e-07 + 50 -6259.1461 -6259.1461 0 3723.6503 630.21469 -10613.011 0 0 2.7210449e-09 2.7210449e-09 + 60 -6259.1461 -6259.1461 0 3723.6503 630.21467 -10613.011 0 0 -4.1437829e-12 -4.1438132e-12 +Loop time of 0.00335554 on 1 procs for 60 steps with 22 atoms + +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -5050.15207998896 -6259.14612629924 -6259.14612629927 + Force two-norm initial, final = 3250.3463 5.7347886e-07 + Force max component initial, final = 1943.1659 1.8088875e-07 + Final line search alpha, max atom move = 1 1.8088875e-07 + Iterations, force evaluations = 60 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0030275 | 0.0030275 | 0.0030275 | 0.0 | 90.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.335e-05 | 1.335e-05 | 1.335e-05 | 0.0 | 0.40 +Output | 5.9934e-05 | 5.9934e-05 | 5.9934e-05 | 0.0 | 1.79 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002548 | | | 7.59 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +# Equilibrate at 300K +velocity all create 300.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 60 -6240.367 -6259.1461 18.779103 3723.6503 630.21467 -10613.011 0 900 0.00072412613 0.00072412613 + 70 -6240.7299 -6258.653 17.923108 3723.5208 625.73203 -10607.906 0 858.9759 0.00028996181 0.00028992461 + 80 -6241.6799 -6257.332 15.652041 3722.6624 622.43019 -10602.425 0 750.13365 -9.988313e-05 -0.0001003931 + 90 -6242.8888 -6255.5793 12.690418 3720.6401 620.6936 -10596.913 0 608.19604 -0.00036377688 -0.00036568571 + 100 -6244.0325 -6253.8573 9.8248014 3717.5147 620.55349 -10591.925 0 470.85961 -0.00045876614 -0.00046268137 + 110 -6244.9404 -6252.5381 7.5976559 3713.8348 621.76484 -10588.138 0 364.1223 -0.0003881341 -0.00039356452 + 120 -6245.6062 -6251.8308 6.2245584 3710.4587 623.92825 -10586.218 0 298.31576 -0.00019122291 -0.00019671567 + 130 -6246.0999 -6251.7848 5.6849089 3708.3118 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426.12838 -0.00037017715 -0.00040339205 + 199970 -6243.2633 -6252.4009 9.1375475 3694.9623 633.4118 -10580.775 0 437.92255 8.1400629e-05 4.8044744e-05 + 199980 -6242.7913 -6252.0679 9.2766797 3690.2573 636.34672 -10578.672 0 444.59054 0.00043506731 0.00039625189 + 199990 -6242.4395 -6251.7603 9.3207732 3688.3424 637.97364 -10578.076 0 446.70375 0.00060854895 0.00056152697 + 200000 -6242.2346 -6251.4698 9.2352077 3690.0557 637.99801 -10579.524 0 442.60297 0.00055836575 0.00050561325 + 200010 -6242.1842 -6251.1903 9.0060714 3695.0746 636.45737 -10582.722 0 431.62147 0.00029616242 0.00024373559 + 200020 -6242.2607 -6250.9404 8.6796407 3701.9552 633.70636 -10586.602 0 415.97708 -0.00011272172 -0.00015912056 + 200030 -6242.4122 -6250.7608 8.3485296 3708.574 630.32801 -10589.663 0 400.10838 -0.00056784496 -0.00060592137 + 200040 -6242.5839 -6250.7045 8.1206564 3712.7842 626.99451 -10590.483 0 389.18742 -0.0009609137 -0.00099278252 + 200050 -6242.7365 -6250.8208 8.0842937 3713.0595 624.31086 -10588.191 0 387.44471 -0.0012034596 -0.0012347267 + 200060 -6242.8663 -6251.1145 8.2482176 3708.9647 622.681 -10582.76 0 395.30087 -0.0012498886 -0.0012864779 +Loop time of 2.92876 on 1 procs for 200000 steps with 22 atoms + +Performance: 5.900 ns/day, 4.068 hours/ns, 68288.229 timesteps/s, 1.502 Matom-step/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6387 | 2.6387 | 2.6387 | 0.0 | 90.10 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 0.41 +Output | 0.12708 | 0.12708 | 0.12708 | 0.0 | 4.34 +Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 4.17 +Other | | 0.0286 | | | 0.98 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 new file mode 100644 index 0000000000..5ddab1bd37 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 @@ -0,0 +1,20189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.002 seconds + +pair_style eff/cut 529.177249 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 10 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-6 2000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -5050.1521 -5050.1521 0 3444.1415 1317.4784 -9811.772 0 0 0.048396025 0.048396025 + 10 -6181.4654 -6181.4654 0 3753.15 830.37457 -10764.99 0 0 0.0242879 0.0242879 + 20 -6254.9729 -6254.9729 0 3871.4029 665.15453 -10791.53 0 0 0.0053673679 0.0053673679 + 30 -6259.1457 -6259.1457 0 3724.221 630.24895 -10613.616 0 0 6.0271678e-06 6.0271678e-06 + 40 -6259.1461 -6259.1461 0 3723.6439 630.2123 -10613.002 0 0 -3.1221983e-07 -3.1221983e-07 + 50 -6259.1461 -6259.1461 0 3723.6503 630.21469 -10613.011 0 0 2.7210563e-09 2.7210564e-09 + 60 -6259.1461 -6259.1461 0 3723.6503 630.21467 -10613.011 0 0 -5.7152597e-12 -5.7152678e-12 +Loop time of 0.00152986 on 4 procs for 60 steps with 22 atoms + +56.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -5050.15207998895 -6259.14612629924 -6259.14612629924 + Force two-norm initial, final = 3250.3463 6.3011213e-07 + Force max component initial, final = 1943.1659 2.7170119e-07 + Final line search alpha, max atom move = 1 2.7170119e-07 + Iterations, force evaluations = 60 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00011262 | 0.00038723 | 0.00077742 | 0.0 | 25.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00032644 | 0.00072576 | 0.0010031 | 0.0 | 47.44 +Output | 5.8853e-05 | 8.1959e-05 | 0.00014648 | 0.0 | 5.36 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003349 | | | 21.89 + +Nlocal: 5.5 ave 9 max 3 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 16.5 ave 19 max 13 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 57.75 ave 114 max 17 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +# Equilibrate at 300K +velocity all create 300.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.363 | 5.363 | 5.363 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 60 -6240.367 -6259.1461 18.779103 3723.6503 630.21467 -10613.011 0 900 0.00072412613 0.00072412613 + 70 -6240.7299 -6258.653 17.923108 3723.5208 625.73203 -10607.906 0 858.9759 0.0002899618 0.00028992461 + 80 -6241.6799 -6257.332 15.652041 3722.6624 622.43019 -10602.425 0 750.13365 -9.9883131e-05 -0.0001003931 + 90 -6242.8888 -6255.5793 12.690418 3720.6401 620.6936 -10596.913 0 608.19604 -0.00036377688 -0.00036568571 + 100 -6244.0325 -6253.8573 9.8248014 3717.5147 620.55349 -10591.925 0 470.85961 -0.00045876614 -0.00046268137 + 110 -6244.9404 -6252.5381 7.5976559 3713.8348 621.76484 -10588.138 0 364.1223 -0.0003881341 -0.00039356452 + 120 -6245.6062 -6251.8308 6.2245584 3710.4587 623.92825 -10586.218 0 298.31576 -0.0001912229 -0.00019671566 + 130 -6246.0999 -6251.7848 5.6849089 3708.3118 626.60075 -10586.697 0 272.45273 7.4947052e-05 7.0865972e-05 + 140 -6246.4893 -6252.3272 5.8379103 3708.162 629.37458 -10589.864 0 279.78542 0.00035230177 0.00035008811 + 150 -6246.815 -6253.3013 6.4862705 3710.4421 631.92845 -10595.672 0 310.85848 0.00059290828 0.0005915255 + 160 -6247.1032 -6254.5025 7.3993388 3715.1393 634.05778 -10603.7 0 354.61783 0.00076540359 0.00076273176 + 170 -6247.3822 -6255.713 8.3307518 3721.7637 635.68333 -10613.16 0 399.25637 0.00085770272 0.00085166839 + 180 -6247.6872 -6256.737 9.0498072 3729.4081 636.8354 -10622.98 0 433.71754 0.00087629694 0.00086613407 + 190 -6248.0491 -6257.4346 9.3855165 3736.8944 637.61516 -10631.944 0 449.80661 0.00084233102 0.00082922308 + 200 -6248.478 -6257.746 9.267972 3742.9876 638.14211 -10638.876 0 444.17322 0.00078505975 0.00077165932 + 210 -6248.9527 -6257.6976 8.7448332 3746.6401 638.50216 -10642.84 0 419.10147 0.000733734 0.00072270913 + 220 -6249.4285 -6257.3848 7.9562423 3747.2184 638.7128 -10643.316 0 381.30778 0.00070936278 0.00070187313 + 230 -6249.8583 -6256.9318 7.0734683 3744.6582 638.71681 -10640.307 0 339.00029 0.00071832641 0.00071354297 + 240 -6250.2142 -6256.4476 6.233418 3739.4969 638.40525 -10634.35 0 298.74037 0.00075016514 0.00074620802 + 250 -6250.4942 -6256.0015 5.5073013 3732.7619 637.66008 -10626.423 0 263.94078 0.00078108959 0.00077658873 + 260 -6250.7134 -6255.6297 4.9162661 3725.7364 636.40074 -10617.767 0 235.61505 0.00078249223 0.00077747439 + 270 -6250.888 -6255.3589 4.4709432 3719.6722 634.62066 -10609.652 0 214.27269 0.00073119647 0.00072666878 + 280 -6251.0254 -6255.223 4.197644 3715.5343 632.40563 -10603.163 0 201.17466 0.00061730869 0.00061408478 + 290 -6251.1256 -6255.2572 4.1315259 3713.84 629.93219 -10599.029 0 198.0059 0.00044711581 0.00044501328 + 300 -6251.1885 -6255.476 4.2874726 3714.6096 627.44993 -10597.536 0 205.47974 0.00024126791 0.00023933584 + 310 -6251.2195 -6255.8555 4.6359554 3717.4109 625.25299 -10598.519 0 222.18099 3.0379684e-05 2.7821141e-05 + 320 -6251.2289 -6256.3318 5.1028874 3721.4719 623.64514 -10601.449 0 244.559 -0.00014994926 -0.00015308246 + 330 -6251.2265 -6256.8171 5.590656 3725.8427 622.90055 -10605.56 0 267.9356 -0.00026416325 -0.00026712524 + 340 -6251.217 -6257.2198 6.0028895 3729.5937 623.2212 -10610.035 0 287.69215 -0.00028241347 -0.00028455119 + 350 -6251.2003 -6257.4598 6.2595819 3732.0249 624.6939 -10614.179 0 299.99429 -0.00018708708 -0.00018847888 + 360 -6251.1756 -6257.4801 6.3045769 3732.8365 627.25374 -10617.57 0 302.1507 2.1038762e-05 1.9656007e-05 + 370 -6251.1438 -6257.2599 6.1160622 3732.2074 630.66502 -10620.132 0 293.11602 0.00031945097 0.00031730043 + 380 -6251.1063 -6256.8289 5.7225932 3730.7425 634.53125 -10622.103 0 274.25877 0.00066551248 0.0006622944 + 390 -6251.0613 -6256.273 5.2117299 3729.2989 638.34172 -10623.914 0 249.77534 0.0010034781 0.00099936821 + 400 -6251.0035 -6255.719 4.7154288 3728.7356 641.55202 -10626.007 0 225.98981 0.001275416 0.0012707475 + 410 -6250.9268 -6255.2996 4.3727129 3729.6592 643.68366 -10628.642 0 209.56494 0.0014334667 0.0014285689 + 420 -6250.825 -6255.1144 4.2893654 3732.2287 644.41944 -10631.763 0 205.57046 0.0014507241 0.0014460413 + 430 -6250.6886 -6255.2041 4.5154747 3736.0684 643.66923 -10634.942 0 216.40688 0.0013281912 0.001324325 + 440 -6250.5007 -6255.5448 5.0441103 3740.3158 641.58887 -10637.449 0 241.74207 0.001095604 0.0010929445 + 450 -6250.2381 -6256.0558 5.8176934 3743.8092 638.54703 -10638.412 0 278.81651 0.00080500951 0.0008031458 + 460 -6249.8832 -6256.6131 6.7299234 3745.3813 635.04867 -10637.043 0 322.53569 0.00051812052 0.00051566722 + 470 -6249.4399 -6257.0682 7.6282808 3744.1876 631.63261 -10632.888 0 365.59002 0.00029092186 0.00028620163 + 480 -6248.942 -6257.2779 8.3359026 3739.9756 628.76595 -10626.019 0 399.50323 0.00016033735 0.00015260002 + 490 -6248.4435 -6257.1466 8.7030723 3733.2093 626.75862 -10617.115 0 417.10006 0.0001369963 0.00012721437 + 500 -6247.9933 -6256.6632 8.6698909 3725.0067 625.71852 -10607.388 0 415.50982 0.00020557311 0.00019603227 + 510 -6247.6123 -6255.913 8.3007253 3716.9087 625.55866 -10598.38 0 397.81733 0.00033140156 0.00032426108 + 520 -6247.2893 -6255.0531 7.7638554 3710.547 626.05303 -10591.653 0 372.08751 0.00047071254 0.00046658518 + 530 -6246.9952 -6254.2624 7.2671863 3707.2928 626.92293 -10588.478 0 348.28434 0.00058207333 0.00057965989 + 540 -6246.7028 -6253.69 6.987287 3707.9609 627.92793 -10589.579 0 334.87 0.0006371974 0.00063419233 + 550 -6246.398 -6253.4226 7.0246706 3712.6187 628.93676 -10594.978 0 336.66163 0.00062928572 0.00062389277 + 560 -6246.0807 -6253.4761 7.3954139 3720.5379 629.96003 -10603.974 0 354.42973 0.00057670475 0.00056875704 + 570 -6245.7593 -6253.808 8.048785 3730.3077 631.13523 -10615.251 0 385.74294 0.00051992738 0.00051089833 + 580 -6245.4453 -6254.3369 8.891584 3740.1128 632.66439 -10627.114 0 426.13459 0.00051080389 0.00050272479 + 590 -6245.1556 -6254.9587 9.8030535 3748.1395 634.71647 -10637.815 0 469.81733 0.00059551636 0.00058959227 + 600 -6244.9191 -6255.5578 10.63864 3753.0206 637.32022 -10645.899 0 509.86331 0.00079566913 0.00079164562 + 610 -6244.7823 -6256.0208 11.238531 3754.186 640.28478 -10650.492 0 538.61346 0.0010946215 0.0010913389 + 620 -6244.8021 -6256.2612 11.459104 3751.9884 643.18779 -10651.437 0 549.18455 0.0014361755 0.0014326814 + 630 -6245.0254 -6256.2476 11.222176 3747.5458 645.45534 -10649.249 0 537.82962 0.0017385765 0.0017347117 + 640 -6245.4664 -6256.0162 10.549781 3742.3512 646.52369 -10644.891 0 505.60472 0.0019198602 0.0019159225 + 650 -6246.0977 -6255.6537 9.5560329 3737.7954 646.02935 -10639.478 0 457.97871 0.0019249579 0.0019210789 + 660 -6246.8573 -6255.26 8.4027196 3734.7722 643.94836 -10633.981 0 402.70547 0.0017439985 0.0017400335 + 670 -6247.6655 -6254.917 7.2514472 3733.4922 640.619 -10629.028 0 347.53004 0.0014149847 0.0014109263 + 680 -6248.4449 -6254.6802 6.235316 3733.5457 636.63591 -10624.862 0 298.83133 0.0010104205 0.0010066804 + 690 -6249.1388 -6254.5872 5.4484175 3734.1623 632.66956 -10621.419 0 261.11874 0.00061413384 0.00061128015 + 700 -6249.7209 -6254.6639 4.9429926 3734.5424 629.2955 -10618.502 0 236.89594 0.0002981631 0.00029638091 + 710 -6250.1918 -6254.9207 4.7289474 3734.1389 626.89216 -10615.952 0 226.63769 0.00010743254 0.00010623961 + 720 -6250.5669 -6255.3405 4.773546 3732.8148 625.61494 -10613.77 0 228.77511 5.4380774e-05 5.2849305e-05 + 730 -6250.8673 -6255.8702 5.0029134 3730.8584 625.42402 -10612.153 0 239.76768 0.00012193376 0.00011927184 + 740 -6251.1138 -6256.426 5.3121403 3728.8732 626.1412 -10611.44 0 254.58757 0.00027243132 0.0002685263 + 750 -6251.3239 -6256.9124 5.5884954 3727.578 627.51749 -10612.008 0 267.83206 0.00045996608 0.00045549078 + 760 -6251.5077 -6257.2497 5.741962 3727.5821 629.29685 -10614.129 0 275.18704 0.00064296348 0.00063891912 + 770 -6251.6663 -6257.395 5.7287671 3729.2038 631.26332 -10617.862 0 274.55466 0.00079354303 0.00079052186 + 780 -6251.7938 -6257.3492 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3698.1477 624.99264 -10575.037 0 353.00913 -0.0010176749 -0.0010433444 + 199980 -6244.5249 -6251.2714 6.7465546 3695.0862 624.68239 -10571.04 0 323.33275 -0.0010265293 -0.0010635351 + 199990 -6244.5753 -6250.7564 6.1810421 3691.1 624.69836 -10566.555 0 296.23022 -0.0009851669 -0.0010289371 + 200000 -6244.719 -6250.3783 5.6592603 3687.1185 624.97337 -10562.47 0 271.22351 -0.00091502715 -0.00095596041 + 200010 -6244.9273 -6250.2248 5.2975587 3683.9716 625.40478 -10559.601 0 253.88874 -0.0008333784 -0.00086487705 + 200020 -6245.1395 -6250.3778 5.2383831 3682.2615 625.88607 -10558.525 0 251.05271 -0.00075354836 -0.00077620085 + 200030 -6245.3198 -6250.8279 5.5081514 3682.3451 626.33329 -10559.506 0 263.98152 -0.0006891191 -0.00070837865 + 200040 -6245.4843 -6251.4597 5.9754215 3684.3213 626.69171 -10562.473 0 286.37573 -0.00065473943 -0.00067543236 + 200050 -6245.6811 -6252.1228 6.4416733 3687.9793 626.92639 -10567.029 0 308.72113 -0.00066126273 -0.00068417543 + 200060 -6245.9486 -6252.7218 6.773131 3692.7576 627.01589 -10572.495 0 324.60644 -0.00070900892 -0.00073182743 +Loop time of 2.01568 on 4 procs for 200000 steps with 22 atoms + +Performance: 8.573 ns/day, 2.800 hours/ns, 99221.967 timesteps/s, 2.183 Matom-step/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26442 | 0.68575 | 1.168 | 43.0 | 34.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.41777 | 0.90902 | 1.3357 | 38.8 | 45.10 +Output | 0.1576 | 0.16435 | 0.1838 | 2.8 | 8.15 +Modify | 0.12863 | 0.15904 | 0.18408 | 5.2 | 7.89 +Other | | 0.09753 | | | 4.84 + +Nlocal: 5.5 ave 6 max 5 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 16.5 ave 17 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 57.75 ave 93 max 22 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 new file mode 100644 index 0000000000..2da012be6b --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 @@ -0,0 +1,185 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6 +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 2 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 2 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-5 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425 + 2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721 + 4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697 + 6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737 + 8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287 + 10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891 + 12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153 + 14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247 + 16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559 + 18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272 + 20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681 + 22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534 + 24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479 + 26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375 + 28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899 + 30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232 + 32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929 + 34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914 + 36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618 + 38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375 + 40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737 + 42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522 + 44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842 + 46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115 + 48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486 + 50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028 + 52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311526 -15.311526 + 54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.10049441 -0.10049441 + 56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138433 -0.12138433 + 58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175181 -1.2175181 + 60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979907 -0.80979907 + 62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945578 -0.85945578 + 64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534716 -0.95534716 + 66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220676 -0.89220676 + 68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44630696 -0.44630696 + 70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919073 -0.72919073 + 72 -10.459539 -10.459539 0 6.3202928 0.66056004 -17.440392 0 0 -0.049410442 -0.049410442 + 74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025063323 -0.025063323 + 76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010779864 -0.010779864 + 78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087251782 0.087251782 + 80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822668 -0.13822668 + 82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043786214 -0.043786214 + 84 -10.459539 -10.459539 0 6.32037 0.66054938 -17.440458 0 0 -0.10833476 -0.10833476 + 86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.04772439 -0.04772439 + 88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055815521 -0.055815521 +Loop time of 0.00236996 on 1 procs for 88 steps with 22 atoms + +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8.50109938620961 -10.4595390706544 -10.459539070672 + Force two-norm initial, final = 3.2945156 4.8001667e-06 + Force max component initial, final = 1.8019385 2.1391495e-06 + Final line search alpha, max atom move = 1 2.1391495e-06 + Iterations, force evaluations = 88 127 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0019013 | 0.0019013 | 0.0019013 | 0.0 | 80.23 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.926e-06 | 7.926e-06 | 7.926e-06 | 0.0 | 0.33 +Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 11.64 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001848 | | | 7.80 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 new file mode 100644 index 0000000000..4d5ca5074b --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 @@ -0,0 +1,185 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6 +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 1000.0 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 2 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 2 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-5 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425 + 2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721 + 4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697 + 6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737 + 8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287 + 10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891 + 12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153 + 14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247 + 16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559 + 18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272 + 20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681 + 22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534 + 24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479 + 26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375 + 28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899 + 30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232 + 32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929 + 34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914 + 36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618 + 38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375 + 40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737 + 42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522 + 44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842 + 46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115 + 48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486 + 50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028 + 52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311525 -15.311525 + 54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.1004938 -0.1004938 + 56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138436 -0.12138436 + 58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175176 -1.2175176 + 60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979946 -0.80979946 + 62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945162 -0.85945162 + 64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534903 -0.95534903 + 66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220297 -0.89220297 + 68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44631358 -0.44631358 + 70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919322 -0.72919322 + 72 -10.459539 -10.459539 0 6.3202928 0.66056005 -17.440392 0 0 -0.049401694 -0.049401694 + 74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025056381 -0.025056381 + 76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010774653 -0.010774653 + 78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087250755 0.087250755 + 80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822694 -0.13822694 + 82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043784806 -0.043784806 + 84 -10.459539 -10.459539 0 6.32037 0.66054937 -17.440458 0 0 -0.10833935 -0.10833935 + 86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.047719128 -0.047719128 + 88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055818341 -0.055818341 +Loop time of 0.00213866 on 4 procs for 88 steps with 22 atoms + +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8.50109938620958 -10.4595390706543 -10.459539070672 + Force two-norm initial, final = 3.2945156 4.7997573e-06 + Force max component initial, final = 1.8019385 2.1386971e-06 + Final line search alpha, max atom move = 1 2.1386971e-06 + Iterations, force evaluations = 88 127 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00027642 | 0.00052972 | 0.00096856 | 0.0 | 24.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00035997 | 0.00081245 | 0.0010746 | 0.0 | 37.99 +Output | 0.00037064 | 0.00039193 | 0.00045231 | 0.0 | 18.33 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004046 | | | 18.92 + +Nlocal: 5.5 ave 7 max 3 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 16.5 ave 19 max 15 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 57.75 ave 109 max 29 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electron_stopping/AlCu.eam.alloy b/examples/PACKAGES/electron_stopping/AlCu.eam.alloy new file mode 120000 index 0000000000..c9470b2084 --- /dev/null +++ b/examples/PACKAGES/electron_stopping/AlCu.eam.alloy @@ -0,0 +1 @@ +../../../potentials/AlCu.eam.alloy \ No newline at end of file diff --git a/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl b/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl new file mode 120000 index 0000000000..15740788fd --- /dev/null +++ b/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl @@ -0,0 +1 @@ +../../../potentials/SiC.tersoff.zbl \ No newline at end of file diff --git a/examples/PACKAGES/electron_stopping/in.cascade_AlCu b/examples/PACKAGES/electron_stopping/in.cascade_AlCu index 26a8852f24..cdbe452aa1 100644 --- a/examples/PACKAGES/electron_stopping/in.cascade_AlCu +++ b/examples/PACKAGES/electron_stopping/in.cascade_AlCu @@ -12,8 +12,8 @@ region box block -10 10 -10 10 -10 10 create_box 2 box create_atoms 1 box -pair_style eam/alloy -pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Al Cu mass 1 26.982 mass 2 63.546 diff --git a/examples/PACKAGES/electron_stopping/in.cascade_SiSi b/examples/PACKAGES/electron_stopping/in.cascade_SiSi index 4596f51904..65cabb3890 100644 --- a/examples/PACKAGES/electron_stopping/in.cascade_SiSi +++ b/examples/PACKAGES/electron_stopping/in.cascade_SiSi @@ -13,7 +13,7 @@ create_box 1 box create_atoms 1 box pair_style tersoff/zbl -pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +pair_coeff * * SiC.tersoff.zbl Si mass 1 28.0855 diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm new file mode 120000 index 0000000000..83fe1fed34 --- /dev/null +++ b/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm @@ -0,0 +1 @@ +../../../../potentials/COH.DMC.aip.water.2dm \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water index 9f8e717a7e..7024a82e07 100644 --- a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water @@ -4,26 +4,26 @@ boundary p p p atom_style full processors * * 1 # domain decomposition over x and y read_data ./gra_water.data -mass 1 12.0107 # carbon mass (g/mole) +mass 1 12.0107 # carbon mass (g/mole) mass 2 15.9994 # oxygen mass (g/mole) -mass 3 1.008 # hydrogen mass (g/mole) +mass 3 1.008 # hydrogen mass (g/mole) # Separate atom groups -group gr molecule 1 -group water molecule 2 +group gr molecule 1 +group water molecule 2 ######################## Potential defition ############################## # Interlayer potential pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O -pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw # C-H2O +pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm COH.DMC.aip.water.2dm C Ow Hw # C-H2O # bond and angle -bond_style harmonic -bond_coeff 1 0.0 0.9572 -angle_style harmonic -angle_coeff 1 0.0 104.52 +bond_style harmonic +bond_coeff 1 0.0 0.9572 +angle_style harmonic +angle_coeff 1 0.0 104.52 # define kspace calculation kspace_style pppm/tip4p 1E-5 # Neighbor update settings @@ -31,21 +31,21 @@ neighbor 2.0 bin neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy -compute 1 all pair lj/cut/tip4p/long -compute 2 all pair aip/water/2dm -compute wt water temp -variable TIP4P equal c_1 -variable EILP equal c_2 # total interlayer energy -variable temp_wt equal c_wt +compute 1 all pair lj/cut/tip4p/long +compute 2 all pair aip/water/2dm +compute wt water temp +variable TIP4P equal c_1 +variable EILP equal c_2 # total interlayer energy +variable temp_wt equal c_wt ############# Output ############## thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt index 8494bfcb3e..0ec86ccd85 100644 --- a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt @@ -4,26 +4,26 @@ boundary p p p atom_style full processors * * 1 # domain decomposition over x and y read_data ./gra_water.data -mass 1 12.0107 # carbon mass (g/mole) +mass 1 12.0107 # carbon mass (g/mole) mass 2 15.9994 # oxygen mass (g/mole) -mass 3 1.008 # hydrogen mass (g/mole) +mass 3 1.008 # hydrogen mass (g/mole) # Separate atom groups -group gr molecule 1 -group water molecule 2 +group gr molecule 1 +group water molecule 2 ######################## Potential defition ############################## # Interlayer potential pair_style hybrid/overlay aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O -pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * aip/water/2dm/opt COH.aip.water.2dm C Ow Hw # C-H2O +pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm/opt COH.DMC.aip.water.2dm C Ow Hw # C-H2O # bond and angle -bond_style harmonic -bond_coeff 1 0.0 0.9572 -angle_style harmonic -angle_coeff 1 0.0 104.52 +bond_style harmonic +bond_coeff 1 0.0 0.9572 +angle_style harmonic +angle_coeff 1 0.0 104.52 # define kspace calculation kspace_style pppm/tip4p 1E-5 # Neighbor update settings @@ -31,21 +31,21 @@ neighbor 2.0 bin neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy -compute 1 all pair lj/cut/tip4p/long -compute 2 all pair aip/water/2dm/opt -compute wt water temp -variable TIP4P equal c_1 -variable EILP equal c_2 # total interlayer energy -variable temp_wt equal c_wt +compute 1 all pair lj/cut/tip4p/long +compute 2 all pair aip/water/2dm/opt +compute wt water temp +variable TIP4P equal c_1 +variable EILP equal c_2 # total interlayer energy +variable temp_wt equal c_wt ############# Output ############## thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/pafi/Fe_mm.eam.fs b/examples/PACKAGES/pafi/Fe_mm.eam.fs new file mode 120000 index 0000000000..833ec1dfeb --- /dev/null +++ b/examples/PACKAGES/pafi/Fe_mm.eam.fs @@ -0,0 +1 @@ +../../../potentials/Fe_mm.eam.fs \ No newline at end of file diff --git a/examples/PACKAGES/ti/Cu_mishin1.eam.alloy b/examples/PACKAGES/ti/Cu_mishin1.eam.alloy new file mode 120000 index 0000000000..96df246acf --- /dev/null +++ b/examples/PACKAGES/ti/Cu_mishin1.eam.alloy @@ -0,0 +1 @@ +../../../potentials/Cu_mishin1.eam.alloy \ No newline at end of file diff --git a/examples/multi/data.powerlaw b/examples/multi/data.powerlaw index 2ce54cf4a6..22a4549395 100644 --- a/examples/multi/data.powerlaw +++ b/examples/multi/data.powerlaw @@ -5,7 +5,7 @@ LAMMPS data file via write_data, version 24 Dec 2020, timestep = 400000 9.95143358025075 331.8139610404791 xlo xhi 9.95143358025075 331.8139610404791 ylo yhi -0 1 zlo zhi +-0.5 0.5 zlo zhi 0 0 0 xy xz yz Atoms # sphere diff --git a/examples/template/in.mol-restart-mix b/examples/template/in.mol-restart-mix index f6fe584e0f..c24857d5d2 100644 --- a/examples/template/in.mol-restart-mix +++ b/examples/template/in.mol-restart-mix @@ -1,6 +1,12 @@ # demo for atom style template simulating a cyclohexane methane mixture # part 3: continuing from restart file +# run the first part and write out restart +include in.molecular-mix +write_restart molecular-mix.restart + +# now restart +clear molecule cychex cyclohexane.mol read_restart molecular-mix.restart @@ -9,3 +15,6 @@ thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 + +# clean up +shell rm molecular-mix.restart diff --git a/examples/template/in.tmpl-restart-mix b/examples/template/in.tmpl-restart-mix index cd9ea605a0..5f527ba362 100644 --- a/examples/template/in.tmpl-restart-mix +++ b/examples/template/in.tmpl-restart-mix @@ -1,6 +1,12 @@ # demo for atom style template simulating a cyclohexane methane mixture # part 3: continuing from restart file +# run the first part and write out restart +include in.template-mix +write_restart template-mix.restart + +# now restart +clear molecule cychex cyclohexane.mol read_restart template-mix.restart @@ -9,3 +15,6 @@ thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 + +# clean up +shell rm template-mix.restart diff --git a/examples/template/log.12Aug24.mol-restart-mix.g++.1 b/examples/template/log.12Aug24.mol-restart-mix.g++.1 new file mode 100644 index 0000000000..9e297dec0b --- /dev/null +++ b/examples/template/log.12Aug24.mol-restart-mix.g++.1 @@ -0,0 +1,302 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.molecular-mix +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.004 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8196 457.61266 -5734.2069 4365.4279 +Loop time of 2.5667 on 1 procs for 190 steps with 3872 atoms + +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17409504969 -5734.20694761353 + Force two-norm initial, final = 1.1080994e+15 72.745546 + Force max component initial, final = 4.6607099e+14 17.390179 + Final line search alpha, max atom move = 0.0041638487 0.072410076 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2379 | 2.2379 | 2.2379 | 0.0 | 87.19 +Bond | 0.070658 | 0.070658 | 0.070658 | 0.0 | 2.75 +Neigh | 0.21093 | 0.21093 | 0.21093 | 0.0 | 8.22 +Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 0.47 +Output | 3.0458e-05 | 3.0458e-05 | 3.0458e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03504 | | | 1.37 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8196 457.61266 -4580.3354 4842.371 + 100 106.81292 -5670.2785 921.2043 -3516.5903 5959.4321 + 200 119.24063 -5701.0127 1040.0231 -3285.1059 6755.2619 + 300 127.28216 -5706.3887 1026.2838 -3211.4322 6076.6123 + 400 133.79038 -5734.0279 1113.6088 -3076.65 6583.9393 + 500 138.77685 -5756.2532 1192.1349 -2962.8117 6436.3524 + 600 149.39857 -5730.563 1206.6372 -2800.0582 6357.5889 + 700 155.5825 -5671.0161 929.50406 -2946.2899 7697.5164 + 800 161.24677 -5628.3833 1186.5533 -2581.2493 5840.6503 + 900 172.81747 -5638.6453 1148.683 -2495.8707 8169.3352 + 1000 182.2048 -5579.5767 909.90783 -2567.2594 6270.7354 + 1100 188.95766 -5548.999 1183.6644 -2185.0058 7711.9244 + 1200 195.22147 -5511.6798 1111.3361 -2147.7386 7656.4439 + 1300 205.15867 -5431.6966 1195.8143 -1868.6148 7021.8716 + 1400 211.44641 -5410.5687 1299.0501 -1671.6986 8903.0061 + 1500 223.70124 -5359.4567 1388.4189 -1389.8128 6919.2408 + 1600 231.75318 -5288.3343 1348.829 -1265.3712 9409.2728 + 1700 229.61746 -5259.4318 1194.5663 -1415.375 7387.4923 + 1800 245.62483 -5281.0755 1389.3362 -1057.5441 9421.7241 + 1900 250.69445 -5158.7006 1236.5167 -1029.4919 8649.4835 + 2000 259.50657 -5148.4153 1485.1392 -668.90355 9130.4701 + 2100 270.77108 -5092.6634 1418.7937 -549.51913 9666.5632 + 2200 272.30152 -5079.7585 1514.5708 -423.17779 8568.2546 + 2300 285.20945 -5085.6197 1492.5671 -302.10191 10281.574 + 2400 286.95799 -4979.8608 1544.6159 -124.11819 8797.7435 + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 +Loop time of 17.2353 on 1 procs for 2500 steps with 3872 atoms + +Performance: 12.532 ns/day, 1.915 hours/ns, 145.052 timesteps/s, 561.639 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.936 | 15.936 | 15.936 | 0.0 | 92.46 +Bond | 0.5636 | 0.5636 | 0.5636 | 0.0 | 3.27 +Neigh | 0.51213 | 0.51213 | 0.51213 | 0.0 | 2.97 +Comm | 0.098127 | 0.098127 | 0.098127 | 0.0 | 0.57 +Output | 0.00072478 | 0.00072478 | 0.00072478 | 0.0 | 0.00 +Modify | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.59 +Other | | 0.02248 | | | 0.13 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11821 ave 11821 max 11821 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770416 ave 770416 max 770416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770416 +Ave neighs/atom = 198.97107 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data molecular-mix.data +#write_restart molecular-mix.restart +write_restart molecular-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style molecular from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.003 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.12 | 11.12 | 11.12 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 + 2600 302.98473 -4910.6997 1585.9276 171.28257 9066.357 + 2700 300.75989 -4935.1005 1723.6514 258.9337 10755.67 + 2800 294.26086 -4904.3072 1594.9394 86.02469 9420.9997 + 2900 296.15059 -4961.5041 1594.1004 49.793724 10129.823 + 3000 296.65334 -4934.6622 1596.9704 85.306731 10112.636 + 3100 301.62361 -4975.5261 1671.8512 176.67422 9500.7576 + 3200 297.34385 -5017.986 1603.4388 16.419054 10451.2 + 3300 297.01108 -4882.1137 1651.6426 196.65525 9124.096 + 3400 298.13642 -4983.4532 1742.3589 199.01715 10808.599 + 3500 315.91146 -4952.209 1651.2231 344.22669 8677.2632 + 3600 295.12433 -4950.6158 1721.3273 176.06725 10904.222 + 3700 300.65909 -4967.4001 1770.4243 272.244 9230.4292 + 3800 302.15034 -4991.9549 1644.8366 139.30847 10154.524 + 3900 302.16277 -5017.0117 1672.2353 141.79397 9705.6697 + 4000 303.1458 -4946.2517 1679.8498 231.51137 9527.8793 + 4100 303.54737 -5003.8276 1639.7221 138.44129 10406.442 + 4200 291.62491 -5009.3438 1707.6 63.233087 8645.4116 + 4300 306.17115 -5084.7139 1727.9528 176.0607 10563.216 + 4400 302.65581 -5004.4302 1747.5309 235.36003 8717.1253 + 4500 296.42334 -5014.9791 1723.2084 128.57389 10492.246 +Loop time of 13.288 on 1 procs for 2000 steps with 3872 atoms + +Performance: 13.004 ns/day, 1.846 hours/ns, 150.512 timesteps/s, 582.781 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.191 | 12.191 | 12.191 | 0.0 | 91.74 +Bond | 0.4224 | 0.4224 | 0.4224 | 0.0 | 3.18 +Neigh | 0.50894 | 0.50894 | 0.50894 | 0.0 | 3.83 +Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 0.55 +Output | 0.00057158 | 0.00057158 | 0.00057158 | 0.0 | 0.00 +Modify | 0.077778 | 0.077778 | 0.077778 | 0.0 | 0.59 +Other | | 0.01451 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11685 ave 11685 max 11685 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770346 ave 770346 max 770346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770346 +Ave neighs/atom = 198.953 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 + +# clean up +shell rm molecular-mix.restart +Total wall time: 0:00:33 diff --git a/examples/template/log.12Aug24.mol-restart-mix.g++.4 b/examples/template/log.12Aug24.mol-restart-mix.g++.4 new file mode 100644 index 0000000000..a0157eaaa6 --- /dev/null +++ b/examples/template/log.12Aug24.mol-restart-mix.g++.4 @@ -0,0 +1,303 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.molecular-mix +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.002 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.719 | 10.01 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.1464 -5653.8774 4952.4083 +Loop time of 0.719327 on 4 procs for 204 steps with 3872 atoms + +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822666276 -5653.87742467986 + Force two-norm initial, final = 8.7430661e+18 74.636836 + Force max component initial, final = 4.1468626e+18 8.680078 + Final line search alpha, max atom move = 0.0032186724 0.027938327 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.60273 | 0.60882 | 0.61181 | 0.5 | 84.64 +Bond | 0.018965 | 0.019154 | 0.019363 | 0.1 | 2.66 +Neigh | 0.054004 | 0.054008 | 0.054012 | 0.0 | 7.51 +Comm | 0.022945 | 0.026108 | 0.032071 | 2.2 | 3.63 +Output | 3.4085e-05 | 3.6968e-05 | 4.5055e-05 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0112 | | | 1.56 + +Nlocal: 968 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 8.498 | 8.785 | 8.881 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.1464 -4500.0059 5429.3515 + 100 107.18608 -5623.5468 925.13787 -3461.6193 5640.5922 + 200 119.37771 -5671.054 1050.9081 -3242.6804 7494.8576 + 300 127.21216 -5646.3171 1053.2825 -3125.1696 5661.5841 + 400 133.87894 -5674.4359 1139.3079 -2990.337 7202.7 + 500 138.76354 -5679.3297 1234.4508 -2843.7258 6745.1519 + 600 150.51628 -5665.2143 1210.3078 -2718.142 6301.1312 + 700 152.13291 -5680.6166 979.71444 -2945.4837 8424.0062 + 800 161.60449 -5579.521 1209.1388 -2505.674 5226.3319 + 900 177.80597 -5626.7406 1125.8767 -2449.2113 9035.9218 + 1000 181.98782 -5509.1736 924.24027 -2485.0276 5775.8317 + 1100 189.93412 -5534.8176 1169.5911 -2173.6307 8072.3434 + 1200 194.04459 -5508.0919 1169.0571 -2100.0095 7766.2625 + 1300 203.40621 -5400.0439 1229.5897 -1823.4077 6533.8169 + 1400 211.36099 -5362.2808 1318.5794 -1604.867 9789.8496 + 1500 221.24251 -5263.1861 1410.6972 -1299.6344 6407.5052 + 1600 234.83277 -5316.3854 1299.4287 -1307.2882 10199.28 + 1700 233.61193 -5187.0022 1246.0158 -1245.4048 7482.5096 + 1800 247.00713 -5193.2051 1451.1363 -891.92372 9836.6864 + 1900 250.10386 -5165.7314 1259.876 -1019.978 8648.7513 + 2000 257.7022 -5083.7142 1486.9813 -623.18058 9076.3674 + 2100 273.9293 -5061.7945 1463.3978 -437.60445 10039.49 + 2200 276.40166 -4948.9281 1538.5962 -221.01165 9013.3961 + 2300 287.28669 -5039.6841 1535.7768 -188.98782 10739.853 + 2400 290.35344 -4947.2095 1615.8983 18.994602 8326.4501 + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 +Loop time of 4.32954 on 4 procs for 2500 steps with 3872 atoms + +Performance: 49.890 ns/day, 0.481 hours/ns, 577.429 timesteps/s, 2.236 Matom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8113 | 3.8529 | 3.8893 | 1.7 | 88.99 +Bond | 0.13153 | 0.13433 | 0.13718 | 0.7 | 3.10 +Neigh | 0.13036 | 0.13039 | 0.13042 | 0.0 | 3.01 +Comm | 0.13688 | 0.1751 | 0.21857 | 8.4 | 4.04 +Output | 0.00032606 | 0.00035873 | 0.00045009 | 0.0 | 0.01 +Modify | 0.027754 | 0.028116 | 0.028735 | 0.2 | 0.65 +Other | | 0.008382 | | | 0.19 + +Nlocal: 968 ave 986 max 944 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6379.75 ave 6407 max 6352 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192584 ave 196718 max 188693 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770338 +Ave neighs/atom = 198.95093 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data molecular-mix.data +#write_restart molecular-mix.restart +write_restart molecular-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style molecular from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_restart CPU = 0.004 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.475 | 8.571 | 8.857 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 + 2600 296.63161 -4937.8377 1616.2295 101.13964 8654.8533 + 2700 303.79396 -4951.8442 1732.7298 286.27771 11140.127 + 2800 297.39677 -4879.1242 1642.1355 194.58806 8993.2494 + 2900 299.13542 -4888.1435 1660.1105 223.60558 10716.3 + 3000 298.07888 -4928.2353 1650.6616 161.87369 10088.459 + 3100 304.09536 -4901.4853 1614.3116 221.69625 9505.2057 + 3200 301.51357 -4930.5129 1628.4386 177.00496 11411.933 + 3300 297.45744 -4923.6217 1700.537 209.19205 8189.571 + 3400 298.52831 -5012.7313 1736.6929 168.59495 11673.119 + 3500 295.66767 -4947.4296 1700.0072 164.20283 8222.3067 + 3600 296.7267 -5112.3707 1727.4319 38.906285 10608.481 + 3700 302.92855 -4994.4012 1789.7274 290.73255 8829.4479 + 3800 296.77191 -5034.2589 1657.2635 47.371248 9968.3521 + 3900 299.86962 -4972.7385 1744.2808 231.65266 10076.37 + 4000 304.89527 -5011.2464 1664.6779 171.53137 8926.0386 + 4100 296.81738 -5013.2169 1727.5801 139.25455 10898.733 + 4200 300.67532 -4988.3547 1782.1574 263.20975 8164.1158 + 4300 297.74901 -5023.3433 1784.7361 197.03396 11344.862 + 4400 302.0571 -5033.3547 1723.2662 175.26243 8016.975 + 4500 305.31958 -5062.5597 1767.0048 227.44095 10827.294 +Loop time of 3.58588 on 4 procs for 2000 steps with 3872 atoms + +Performance: 48.189 ns/day, 0.498 hours/ns, 557.743 timesteps/s, 2.160 Matom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0873 | 3.1383 | 3.2136 | 2.7 | 87.52 +Bond | 0.10381 | 0.10769 | 0.11168 | 0.9 | 3.00 +Neigh | 0.13651 | 0.13652 | 0.13654 | 0.0 | 3.81 +Comm | 0.094882 | 0.1741 | 0.22894 | 12.3 | 4.86 +Output | 0.00024683 | 0.00028387 | 0.00038642 | 0.0 | 0.01 +Modify | 0.021974 | 0.022331 | 0.022623 | 0.2 | 0.62 +Other | | 0.006685 | | | 0.19 + +Nlocal: 968 ave 984 max 948 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 6349.5 ave 6370 max 6330 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192457 ave 196654 max 187154 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 769828 +Ave neighs/atom = 198.81921 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 + +# clean up +shell rm molecular-mix.restart +Total wall time: 0:00:08 diff --git a/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 b/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 new file mode 100644 index 0000000000..04c316c02c --- /dev/null +++ b/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 @@ -0,0 +1,295 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.template-mix +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.05 | 8.05 | 8.05 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8196 457.61266 -5734.2069 4365.4279 +Loop time of 2.46574 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17409504969 -5734.20694761353 + Force two-norm initial, final = 1.1080994e+15 72.745546 + Force max component initial, final = 4.6607099e+14 17.390179 + Final line search alpha, max atom move = 0.0041638487 0.072410076 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1376 | 2.1376 | 2.1376 | 0.0 | 86.69 +Bond | 0.068456 | 0.068456 | 0.068456 | 0.0 | 2.78 +Neigh | 0.21212 | 0.21212 | 0.21212 | 0.0 | 8.60 +Comm | 0.012436 | 0.012436 | 0.012436 | 0.0 | 0.50 +Output | 2.9907e-05 | 2.9907e-05 | 2.9907e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03511 | | | 1.42 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.925 | 6.925 | 6.925 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8196 457.61266 -4580.3354 4842.371 + 100 106.81292 -5670.2785 921.2043 -3516.5903 5959.4321 + 200 119.24063 -5701.0127 1040.0231 -3285.1059 6755.2619 + 300 127.28216 -5706.3887 1026.2838 -3211.4322 6076.6123 + 400 133.79038 -5734.0279 1113.6088 -3076.65 6583.9393 + 500 138.77685 -5756.2532 1192.1349 -2962.8117 6436.3524 + 600 149.39857 -5730.563 1206.6372 -2800.0582 6357.5889 + 700 155.5825 -5671.0161 929.50406 -2946.2899 7697.5164 + 800 161.24677 -5628.3833 1186.5533 -2581.2493 5840.6503 + 900 172.81747 -5638.6453 1148.683 -2495.8707 8169.3352 + 1000 182.2048 -5579.5767 909.90783 -2567.2594 6270.7354 + 1100 188.95766 -5548.999 1183.6644 -2185.0058 7711.9244 + 1200 195.22147 -5511.6798 1111.3361 -2147.7386 7656.4439 + 1300 205.15867 -5431.6966 1195.8143 -1868.6148 7021.8716 + 1400 211.44641 -5410.5687 1299.0501 -1671.6986 8903.0061 + 1500 223.70124 -5359.4567 1388.4189 -1389.8128 6919.2408 + 1600 231.75318 -5288.3343 1348.829 -1265.3712 9409.2728 + 1700 229.61746 -5259.4318 1194.5663 -1415.375 7387.4923 + 1800 245.62483 -5281.0755 1389.3362 -1057.5441 9421.7241 + 1900 250.69445 -5158.7006 1236.5167 -1029.4919 8649.4835 + 2000 259.50657 -5148.4153 1485.1392 -668.90355 9130.4701 + 2100 270.77108 -5092.6634 1418.7937 -549.51913 9666.5632 + 2200 272.30152 -5079.7585 1514.5708 -423.17779 8568.2546 + 2300 285.20945 -5085.6197 1492.5671 -302.10191 10281.574 + 2400 286.95799 -4979.8608 1544.6159 -124.11819 8797.7435 + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 +Loop time of 16.1773 on 1 procs for 2500 steps with 3872 atoms + +Performance: 13.352 ns/day, 1.797 hours/ns, 154.537 timesteps/s, 598.368 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.927 | 14.927 | 14.927 | 0.0 | 92.27 +Bond | 0.52161 | 0.52161 | 0.52161 | 0.0 | 3.22 +Neigh | 0.52299 | 0.52299 | 0.52299 | 0.0 | 3.23 +Comm | 0.090871 | 0.090871 | 0.090871 | 0.0 | 0.56 +Output | 0.00059782 | 0.00059782 | 0.00059782 | 0.0 | 0.00 +Modify | 0.096104 | 0.096104 | 0.096104 | 0.0 | 0.59 +Other | | 0.01791 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11821 ave 11821 max 11821 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770416 ave 770416 max 770416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770416 +Ave neighs/atom = 198.97107 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data template-mix.data +#write_restart template-mix.restart +write_restart template-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style template from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.001 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.88 | 6.88 | 6.88 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 + 2600 302.98473 -4910.6997 1585.9276 171.28257 9066.357 + 2700 300.75989 -4935.1005 1723.6514 258.9337 10755.67 + 2800 294.26086 -4904.3072 1594.9394 86.02469 9420.9997 + 2900 296.15059 -4961.5041 1594.1004 49.793724 10129.823 + 3000 296.65334 -4934.6622 1596.9704 85.306731 10112.636 + 3100 301.62361 -4975.5261 1671.8512 176.67422 9500.7576 + 3200 297.34385 -5017.986 1603.4388 16.419054 10451.2 + 3300 297.01108 -4882.1137 1651.6426 196.65525 9124.096 + 3400 298.13642 -4983.4532 1742.3589 199.01715 10808.599 + 3500 315.91146 -4952.209 1651.2231 344.22669 8677.2632 + 3600 295.12433 -4950.6158 1721.3273 176.06725 10904.222 + 3700 300.65909 -4967.4001 1770.4243 272.244 9230.4292 + 3800 302.15034 -4991.9549 1644.8366 139.30847 10154.524 + 3900 302.16277 -5017.0117 1672.2353 141.79397 9705.6697 + 4000 303.1458 -4946.2517 1679.8498 231.51137 9527.8793 + 4100 303.54737 -5003.8276 1639.7221 138.44129 10406.442 + 4200 291.62491 -5009.3438 1707.6 63.233087 8645.4116 + 4300 306.17115 -5084.7139 1727.9528 176.0607 10563.216 + 4400 302.65581 -5004.4302 1747.5309 235.36003 8717.1253 + 4500 296.42334 -5014.9791 1723.2084 128.57389 10492.246 +Loop time of 13.2399 on 1 procs for 2000 steps with 3872 atoms + +Performance: 13.051 ns/day, 1.839 hours/ns, 151.058 timesteps/s, 584.898 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.13 | 12.13 | 12.13 | 0.0 | 91.61 +Bond | 0.42044 | 0.42044 | 0.42044 | 0.0 | 3.18 +Neigh | 0.52469 | 0.52469 | 0.52469 | 0.0 | 3.96 +Comm | 0.072857 | 0.072857 | 0.072857 | 0.0 | 0.55 +Output | 0.00053188 | 0.00053188 | 0.00053188 | 0.0 | 0.00 +Modify | 0.076918 | 0.076918 | 0.076918 | 0.0 | 0.58 +Other | | 0.0148 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11685 ave 11685 max 11685 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770346 ave 770346 max 770346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770346 +Ave neighs/atom = 198.953 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 + +# clean up +shell rm template-mix.restart +Total wall time: 0:00:31 diff --git a/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 b/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 new file mode 100644 index 0000000000..7e4302c722 --- /dev/null +++ b/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 @@ -0,0 +1,296 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.template-mix +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.441 | 5.728 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.1464 -5653.8774 4952.4083 +Loop time of 0.719475 on 4 procs for 204 steps with 3872 atoms + +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822666276 -5653.87742467986 + Force two-norm initial, final = 8.7430661e+18 74.636836 + Force max component initial, final = 4.1468626e+18 8.680078 + Final line search alpha, max atom move = 0.0032186724 0.027938327 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.59281 | 0.6027 | 0.60956 | 0.8 | 83.77 +Bond | 0.018776 | 0.020785 | 0.026388 | 2.2 | 2.89 +Neigh | 0.054209 | 0.054242 | 0.054273 | 0.0 | 7.54 +Comm | 0.018189 | 0.03064 | 0.042206 | 4.9 | 4.26 +Output | 3.3034e-05 | 3.5624e-05 | 4.3263e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01107 | | | 1.54 + +Nlocal: 968 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.22 | 4.507 | 4.603 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.1464 -4500.0059 5429.3515 + 100 107.18608 -5623.5468 925.13787 -3461.6193 5640.5922 + 200 119.37771 -5671.054 1050.9081 -3242.6804 7494.8576 + 300 127.21216 -5646.3171 1053.2825 -3125.1696 5661.5841 + 400 133.87894 -5674.4359 1139.3079 -2990.337 7202.7 + 500 138.76354 -5679.3297 1234.4508 -2843.7258 6745.1519 + 600 150.51628 -5665.2143 1210.3078 -2718.142 6301.1312 + 700 152.13291 -5680.6166 979.71444 -2945.4837 8424.0062 + 800 161.60449 -5579.521 1209.1388 -2505.674 5226.3319 + 900 177.80597 -5626.7406 1125.8767 -2449.2113 9035.9218 + 1000 181.98782 -5509.1736 924.24027 -2485.0276 5775.8317 + 1100 189.93412 -5534.8176 1169.5911 -2173.6307 8072.3434 + 1200 194.04459 -5508.0919 1169.0571 -2100.0095 7766.2625 + 1300 203.40621 -5400.0439 1229.5897 -1823.4077 6533.8169 + 1400 211.36099 -5362.2808 1318.5794 -1604.867 9789.8496 + 1500 221.24251 -5263.1861 1410.6972 -1299.6344 6407.5052 + 1600 234.83277 -5316.3854 1299.4287 -1307.2882 10199.28 + 1700 233.61193 -5187.0022 1246.0158 -1245.4048 7482.5096 + 1800 247.00713 -5193.2051 1451.1363 -891.92372 9836.6864 + 1900 250.10386 -5165.7314 1259.876 -1019.978 8648.7513 + 2000 257.7022 -5083.7142 1486.9813 -623.18058 9076.3674 + 2100 273.9293 -5061.7945 1463.3978 -437.60445 10039.49 + 2200 276.40166 -4948.9281 1538.5962 -221.01165 9013.3961 + 2300 287.28669 -5039.6841 1535.7768 -188.98782 10739.853 + 2400 290.35344 -4947.2095 1615.8983 18.994602 8326.4501 + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 +Loop time of 4.32742 on 4 procs for 2500 steps with 3872 atoms + +Performance: 49.914 ns/day, 0.481 hours/ns, 577.711 timesteps/s, 2.237 Matom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7864 | 3.836 | 3.8948 | 2.2 | 88.64 +Bond | 0.13058 | 0.13362 | 0.13735 | 0.8 | 3.09 +Neigh | 0.13597 | 0.13601 | 0.13605 | 0.0 | 3.14 +Comm | 0.12304 | 0.18542 | 0.23763 | 10.5 | 4.28 +Output | 0.00033524 | 0.00036705 | 0.00045513 | 0.0 | 0.01 +Modify | 0.027504 | 0.027917 | 0.028571 | 0.3 | 0.65 +Other | | 0.008118 | | | 0.19 + +Nlocal: 968 ave 986 max 944 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6379.75 ave 6407 max 6352 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192584 ave 196718 max 188693 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770338 +Ave neighs/atom = 198.95093 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data template-mix.data +#write_restart template-mix.restart +write_restart template-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style template from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.001 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.192 | 4.288 | 4.574 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 + 2600 296.63161 -4937.8377 1616.2295 101.13964 8654.8533 + 2700 303.79396 -4951.8442 1732.7298 286.27771 11140.127 + 2800 297.39677 -4879.1242 1642.1355 194.58806 8993.2494 + 2900 299.13542 -4888.1435 1660.1105 223.60558 10716.3 + 3000 298.07888 -4928.2353 1650.6616 161.87369 10088.459 + 3100 304.09536 -4901.4853 1614.3116 221.69625 9505.2057 + 3200 301.51357 -4930.5129 1628.4386 177.00496 11411.933 + 3300 297.45744 -4923.6217 1700.537 209.19205 8189.571 + 3400 298.52831 -5012.7313 1736.6929 168.59495 11673.119 + 3500 295.66767 -4947.4296 1700.0072 164.20283 8222.3067 + 3600 296.7267 -5112.3707 1727.4319 38.906285 10608.481 + 3700 302.92855 -4994.4012 1789.7274 290.73255 8829.4479 + 3800 296.77191 -5034.2589 1657.2635 47.371248 9968.3521 + 3900 299.86962 -4972.7385 1744.2808 231.65266 10076.37 + 4000 304.89527 -5011.2464 1664.6779 171.53137 8926.0386 + 4100 296.81738 -5013.2169 1727.5801 139.25455 10898.733 + 4200 300.67532 -4988.3547 1782.1574 263.20975 8164.1158 + 4300 297.74901 -5023.3433 1784.7361 197.03396 11344.862 + 4400 302.0571 -5033.3547 1723.2662 175.26243 8016.975 + 4500 305.31958 -5062.5597 1767.0048 227.44095 10827.294 +Loop time of 3.5798 on 4 procs for 2000 steps with 3872 atoms + +Performance: 48.271 ns/day, 0.497 hours/ns, 558.691 timesteps/s, 2.163 Matom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0514 | 3.1162 | 3.2058 | 3.3 | 87.05 +Bond | 0.10377 | 0.10776 | 0.11194 | 1.0 | 3.01 +Neigh | 0.14121 | 0.14125 | 0.1413 | 0.0 | 3.95 +Comm | 0.092144 | 0.18542 | 0.25437 | 14.1 | 5.18 +Output | 0.00025632 | 0.00028151 | 0.00035298 | 0.0 | 0.01 +Modify | 0.02193 | 0.022227 | 0.022584 | 0.2 | 0.62 +Other | | 0.006618 | | | 0.18 + +Nlocal: 968 ave 984 max 948 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 6349.5 ave 6370 max 6330 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192457 ave 196654 max 187154 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 769828 +Ave neighs/atom = 198.81921 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 + +# clean up +shell rm template-mix.restart +Total wall time: 0:00:08 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.1 b/examples/template/log.22Oct20.mol-restart-mix.g++.1 deleted file mode 100644 index 2d5120f678..0000000000 --- a/examples/template/log.22Oct20.mol-restart-mix.g++.1 +++ /dev/null @@ -1,106 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart molecular-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 - restoring atom style molecular from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 1 by 1 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 bonds - 3072 angles - 3072 dihedrals -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0.0 0.0 0.0 - special bond factors coul: 0.0 0.0 0.0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 5 = max # of special neighbors - special bonds CPU = 0.002 seconds - read_restart CPU = 0.008 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 - 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 - 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 - 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 - 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 - 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 - 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 - 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 - 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 - 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 - 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 - 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 - 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 - 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 - 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 - 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 - 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 - 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 - 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 - 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 -Loop time of 15.5879 on 1 procs for 2000 steps with 3872 atoms - -Performance: 11.086 ns/day, 2.165 hours/ns, 128.305 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.116 | 14.116 | 14.116 | 0.0 | 90.56 -Bond | 0.58742 | 0.58742 | 0.58742 | 0.0 | 3.77 -Neigh | 0.68543 | 0.68543 | 0.68543 | 0.0 | 4.40 -Comm | 0.082574 | 0.082574 | 0.082574 | 0.0 | 0.53 -Output | 0.00054698 | 0.00054698 | 0.00054698 | 0.0 | 0.00 -Modify | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.50 -Other | | 0.03761 | | | 0.24 - -Nlocal: 3872.00 ave 3872 max 3872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11633.0 ave 11633 max 11633 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 770365.0 ave 770365 max 770365 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 770365 -Ave neighs/atom = 198.95790 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.4 b/examples/template/log.22Oct20.mol-restart-mix.g++.4 deleted file mode 100644 index 1b900d588a..0000000000 --- a/examples/template/log.22Oct20.mol-restart-mix.g++.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart molecular-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 -WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:697) - restoring atom style molecular from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 bonds - 3072 angles - 3072 dihedrals -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0.0 0.0 0.0 - special bond factors coul: 0.0 0.0 0.0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 5 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_restart CPU = 0.031 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 - 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 - 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 - 400 302 -4951.4895 1664.5419 197.74463 10784.638 - 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 - 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 - 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 - 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 - 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 - 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 - 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 - 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 - 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 - 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 - 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 - 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 - 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 - 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 - 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 - 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 5.2142 on 4 procs for 2000 steps with 3872 atoms - -Performance: 33.140 ns/day, 0.724 hours/ns, 383.568 timesteps/s -94.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.5706 | 3.6724 | 3.7809 | 4.9 | 70.43 -Bond | 0.14654 | 0.1524 | 0.15708 | 1.2 | 2.92 -Neigh | 0.18217 | 0.1822 | 0.18221 | 0.0 | 3.49 -Comm | 0.74346 | 0.8715 | 0.9808 | 10.9 | 16.71 -Output | 0.00034776 | 0.00084716 | 0.0023413 | 0.0 | 0.02 -Modify | 0.12457 | 0.18985 | 0.31013 | 17.4 | 3.64 -Other | | 0.145 | | | 2.78 - -Nlocal: 968.000 ave 979 max 948 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Nghost: 6321.25 ave 6336 max 6309 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 192540.0 ave 195406 max 187182 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 770161 -Ave neighs/atom = 198.90522 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:05 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 deleted file mode 100644 index 3c28834098..0000000000 --- a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart template-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 -WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) - restoring atom style template from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 1 by 1 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 template bonds - 3072 template angles - 3072 template dihedrals - read_restart CPU = 0.002 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes -Step Temp E_pair E_mol TotEng Press - 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 - 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 - 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 - 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 - 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 - 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 - 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 - 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 - 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 - 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 - 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 - 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 - 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 - 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 - 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 - 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 - 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 - 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 - 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 - 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 -Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms - -Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 -Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 -Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 -Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 -Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 -Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 -Other | | 0.03687 | | | 0.24 - -Nlocal: 3872.00 ave 3872 max 3872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11670.0 ave 11670 max 11670 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 770032.0 ave 770032 max 770032 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 770032 -Ave neighs/atom = 198.87190 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 deleted file mode 100644 index 078e7562dc..0000000000 --- a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart template-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 - restoring atom style template from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 template bonds - 3072 template angles - 3072 template dihedrals - read_restart CPU = 0.006 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes -Step Temp E_pair E_mol TotEng Press - 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 - 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 - 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 - 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 - 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 - 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 - 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 - 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 - 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 - 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 - 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 - 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 - 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 - 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 - 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 - 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 - 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 - 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 - 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 - 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 -Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms - -Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 -Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 -Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 -Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 -Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 -Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 -Other | | 0.01937 | | | 0.44 - -Nlocal: 968.000 ave 977 max 956 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 6322.75 ave 6345 max 6308 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 192555.0 ave 195249 max 188636 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 770221 -Ave neighs/atom = 198.92071 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 34 -Dangerous builds = 0 -Total wall time: 0:00:04 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index a70a7e8af4..1617891b92 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -196,6 +196,7 @@ MODULE LIBLAMMPS PROCEDURE, NOPASS :: config_has_jpeg_support => lmp_config_has_jpeg_support PROCEDURE, NOPASS :: config_has_ffmpeg_support & => lmp_config_has_ffmpeg_support + PROCEDURE, NOPASS :: config_has_curl_support => lmp_config_has_curl_support PROCEDURE, NOPASS :: config_has_exceptions => lmp_config_has_exceptions PROCEDURE, NOPASS :: config_has_package => lmp_config_has_package PROCEDURE, NOPASS :: config_package_count => lammps_config_package_count @@ -793,6 +794,12 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_config_has_ffmpeg_support END FUNCTION lammps_config_has_ffmpeg_support + FUNCTION lammps_config_has_curl_support() BIND(C) + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int) :: lammps_config_has_curl_support + END FUNCTION lammps_config_has_curl_support + FUNCTION lammps_config_has_exceptions() BIND(C) IMPORT :: c_int IMPLICIT NONE @@ -2881,6 +2888,14 @@ CONTAINS lmp_config_has_ffmpeg_support = (has_ffmpeg_support /= 0_c_int) END FUNCTION lmp_config_has_ffmpeg_support + ! equivalent function to lammps_config_has_curl_support + LOGICAL FUNCTION lmp_config_has_curl_support() + INTEGER(c_int) :: has_curl_support + + has_curl_support = lammps_config_has_curl_support() + lmp_config_has_curl_support = (has_curl_support /= 0_c_int) + END FUNCTION lmp_config_has_curl_support + ! equivalent function to lammps_config_has_exceptions LOGICAL FUNCTION lmp_config_has_exceptions() INTEGER(c_int) :: has_exceptions diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index 9e7be12958..f0282b8caf 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -25,6 +25,7 @@ COLVARS_INCFLAGS = -DCOLVARS_LAMMPS $(COLVARS_DEBUG_INCFLAGS) $(COLVARS_PYTHON_I COLVARS_SRCS = \ colvaratoms.cpp \ colvarbias_abf.cpp \ + colvarbias_abmd.cpp \ colvarbias_alb.cpp \ colvarbias.cpp \ colvarbias_histogram.cpp \ @@ -59,6 +60,7 @@ COLVARS_SRCS = \ colvarscript_commands.cpp \ colvarscript_commands_bias.cpp \ colvarscript_commands_colvar.cpp \ + colvars_memstream.cpp \ colvartypes.cpp \ colvarvalue.cpp \ colvar_neuralnetworkcompute.cpp diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index 6bf5171710..61f0b1a335 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -1,201 +1,230 @@ -$(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ +$(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvardeps.h \ + colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ + colvartypes.h ../../src/math_eigen_impl.h colvarparams.h colvarproxy.h \ colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvarparse.h colvarparams.h colvaratoms.h \ - colvardeps.h + colvarproxy_volmaps.h colvaratoms.h colvar_rotation_derivative.h $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \ - colvars_version.h colvar.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvardeps.h colvarbias_abf.h colvarproxy.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvarbias.h colvargrid.h colvar_UIestimator.h + colvars_version.h colvar.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvarbias_abf.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarbias.h colvargrid.h \ + colvar_UIestimator.h colvars_memstream.h +$(COLVARS_OBJ_DIR)colvarbias_abmd.o: colvarbias_abmd.cpp \ + colvarbias_abmd.h colvarbias_restraint.h colvarbias.h colvar.h \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \ - colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvardeps.h colvarbias_alb.h + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarbias.h colvar.h \ + colvarvalue.h colvarparse.h colvarparams.h colvardeps.h colvarbias_alb.h $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvarbias.h colvar.h colvarparse.h colvarparams.h \ - colvardeps.h colvargrid.h + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h colvarbias.h \ + colvar.h colvarparse.h colvarparams.h colvardeps.h colvargrid.h \ + colvars_memstream.h $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ - colvarvalue.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar.h colvarparse.h colvarparams.h colvardeps.h \ - colvarbias_histogram.h colvarbias.h colvargrid.h + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvar.h colvarvalue.h \ + colvarparse.h colvarparams.h colvardeps.h colvarbias_histogram.h \ + colvarbias.h colvargrid.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvarbias_histogram_reweight_amd.o: \ colvarbias_histogram_reweight_amd.cpp \ colvarbias_histogram_reweight_amd.h colvarbias_histogram.h colvarbias.h \ colvar.h colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvardeps.h colvargrid.h colvarproxy.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvargrid.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar.h colvarparse.h colvarparams.h colvardeps.h \ - colvarbias_meta.h colvarbias.h colvargrid.h + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvar.h colvarvalue.h \ + colvarparse.h colvarparams.h colvardeps.h colvarbias_meta.h colvarbias.h \ + colvargrid.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ - colvarvalue.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvarbias_restraint.h colvarbias.h colvar.h \ - colvarparse.h colvarparams.h colvardeps.h + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h \ + colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ + colvarparams.h colvardeps.h $(COLVARS_OBJ_DIR)colvarcomp_alchlambda.o: colvarcomp_alchlambda.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar_arithmeticpath.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \ colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ - colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ - colvartypes.h colvarparams.h colvaratoms.h colvarproxy.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvardeps.h colvar.h colvarcomp.h \ - colvar_arithmeticpath.h colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \ - colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ - colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar_arithmeticpath.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_neuralnetwork.o: \ - colvarcomp_neuralnetwork.cpp colvarmodule.h colvars_version.h \ - colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ +$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp colvarvalue.h \ + colvarmodule.h colvars_version.h colvartypes.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvar_arithmeticpath.h colvar_geometricpath.h \ + colvar_geometricpath.h colvar_arithmeticpath.h +$(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ + colvarmodule.h colvars_version.h colvaratoms.h colvarproxy.h \ + colvartypes.h ../../src/math_eigen_impl.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvarparse.h colvarvalue.h colvarparams.h colvardeps.h colvar.h \ + colvarcomp.h colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_geometricpath.h colvar_rotation_derivative.h +$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_neuralnetwork.o: \ + colvarcomp_neuralnetwork.cpp colvarmodule.h colvars_version.h \ + colvarvalue.h colvartypes.h ../../src/math_eigen_impl.h colvar.h \ + colvarparse.h colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h colvar_geometricpath.h \ colvar_neuralnetworkcompute.h $(COLVARS_OBJ_DIR)colvarcomp_combination.o: colvarcomp_combination.cpp \ - colvarcomp.h colvarmodule.h colvars_version.h colvar.h colvarvalue.h \ - colvartypes.h colvarparse.h colvarparams.h colvardeps.h colvaratoms.h \ - colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + colvarcomp.h colvarmodule.h colvars_version.h colvaratoms.h \ + colvarproxy.h colvartypes.h ../../src/math_eigen_impl.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvarparse.h colvarvalue.h colvarparams.h colvardeps.h colvar.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar_arithmeticpath.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar_arithmeticpath.h \ - colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvarcomp_volmaps.o: colvarcomp_volmaps.cpp \ - colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar_arithmeticpath.h \ - colvar_geometricpath.h -$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ - colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvar_arithmeticpath.h colvar_geometricpath.h colvarscript.h \ - colvarbias.h colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + colvar_geometricpath.h colvar_rotation_derivative.h +$(COLVARS_OBJ_DIR)colvarcomp_volmaps.o: colvarcomp_volmaps.cpp \ + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ + colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ + colvarvalue.h colvartypes.h ../../src/math_eigen_impl.h colvarparse.h \ + colvarparams.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvardeps.h colvar.h colvar_geometricpath.h colvarbias.h \ + colvars_memstream.h $(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvardeps.h colvarparse.h colvarparams.h + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h colvarparse.h \ + colvarvalue.h colvarparams.h $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h \ - colvargrid.h colvargrid_def.h + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvar.h \ + colvardeps.h colvargrid.h colvargrid_def.h colvarproxy.h \ + colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ - colvarparams.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ - colvarproxy_tcl.h colvarproxy_volmaps.h colvar.h colvardeps.h \ - colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \ - colvarbias_alb.h colvarbias_histogram.h \ - colvarbias_histogram_reweight_amd.h colvarbias_meta.h \ - colvarbias_restraint.h colvarscript.h colvarscript_commands.h \ - colvarscript_commands_colvar.h colvarscript_commands_bias.h \ - colvaratoms.h colvarcomp.h colvar_arithmeticpath.h \ - colvar_geometricpath.h colvarmodule_refs.h -$(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvarparams.h -$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h -$(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ + ../../src/math_eigen_impl.h colvarparams.h colvarproxy.h \ colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvarscript.h colvarbias.h colvar.h colvarparse.h \ - colvarparams.h colvardeps.h colvarscript_commands.h \ - colvarscript_commands_colvar.h colvarscript_commands_bias.h \ - colvaratoms.h colvarmodule_utils.h + colvarproxy_volmaps.h colvar.h colvardeps.h colvarbias.h \ + colvarbias_abf.h colvargrid.h colvar_UIestimator.h colvarbias_abmd.h \ + colvarbias_restraint.h colvarbias_alb.h colvarbias_histogram.h \ + colvarbias_histogram_reweight_amd.h colvarbias_meta.h colvarscript.h \ + colvarscript_commands.h colvarscript_commands_colvar.h \ + colvarscript_commands_bias.h colvaratoms.h colvarcomp.h \ + colvar_geometricpath.h colvars_memstream.h colvarmodule_refs.h +$(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparams.h +$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h \ + colvars_memstream.h +$(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvar.h colvarvalue.h \ + colvarparse.h colvarparams.h colvardeps.h colvarbias.h colvarscript.h \ + colvarscript_commands.h colvarscript_commands_colvar.h \ + colvarscript_commands_bias.h colvarmodule_utils.h $(COLVARS_OBJ_DIR)colvarproxy_io.o: colvarproxy_io.cpp colvarmodule.h \ colvars_version.h colvarproxy_io.h $(COLVARS_OBJ_DIR)colvarproxy_replicas.o: colvarproxy_replicas.cpp \ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ - colvarvalue.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h $(COLVARS_OBJ_DIR)colvarproxy_system.o: colvarproxy_system.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy_system.h + colvarmodule.h colvars_version.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_system.h $(COLVARS_OBJ_DIR)colvarproxy_tcl.o: colvarproxy_tcl.cpp colvarmodule.h \ - colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvaratoms.h colvarparse.h colvarparams.h \ - colvardeps.h + colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvaratoms.h colvarparse.h \ + colvarvalue.h colvarparams.h colvardeps.h $(COLVARS_OBJ_DIR)colvarproxy_volmaps.o: colvarproxy_volmaps.cpp \ colvarmodule.h colvars_version.h colvarproxy_volmaps.h \ colvarmodule_utils.h $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarproxy.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarvalue.h \ - colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvardeps.h colvarparse.h colvarparams.h \ - colvarscript.h colvarbias.h colvar.h colvarscript_commands.h \ + colvarmodule.h colvars_version.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h colvarparse.h \ + colvarvalue.h colvarparams.h colvarscript.h colvarscript_commands.h \ colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands.o: colvarscript_commands.cpp \ - colvarproxy.h colvarmodule.h colvars_version.h colvartypes.h \ - colvarvalue.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvardeps.h colvarparse.h colvarparams.h \ - colvarscript.h colvarbias.h colvar.h colvarscript_commands.h \ - colvarscript_commands_colvar.h colvarscript_commands_bias.h + colvar.h colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvarbias.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarscript.h \ + colvarscript_commands.h colvarscript_commands_colvar.h \ + colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands_bias.o: \ colvarscript_commands_bias.cpp colvarproxy.h colvarmodule.h \ - colvars_version.h colvartypes.h colvarvalue.h colvarproxy_io.h \ - colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvardeps.h colvarparse.h colvarparams.h colvarscript.h colvarbias.h \ - colvar.h colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + colvars_version.h colvartypes.h ../../src/math_eigen_impl.h \ + colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h colvarbias.h colvar.h colvarvalue.h colvarparse.h \ + colvarparams.h colvardeps.h colvarscript.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands_colvar.o: \ - colvarscript_commands_colvar.cpp colvarproxy.h colvarmodule.h \ - colvars_version.h colvartypes.h colvarvalue.h colvarproxy_io.h \ - colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvardeps.h colvarparse.h colvarparams.h colvarscript.h colvarbias.h \ - colvar.h colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + colvarscript_commands_colvar.cpp colvar.h colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarparse.h colvarparams.h colvardeps.h \ + colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h colvarscript.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h +$(COLVARS_OBJ_DIR)colvars_memstream.o: colvars_memstream.cpp \ + colvarmodule.h colvars_version.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarvalue.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarparse.h colvarvalue.h \ - colvarparams.h ../../src/math_eigen_impl.h + colvars_version.h colvartypes.h ../../src/math_eigen_impl.h \ + colvaratoms.h colvarproxy.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarparse.h colvarvalue.h \ + colvarparams.h colvardeps.h colvar_rotation_derivative.h $(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \ - colvars_version.h colvarvalue.h colvartypes.h + colvars_version.h colvarvalue.h colvartypes.h \ + ../../src/math_eigen_impl.h colvars_memstream.h $(COLVARS_OBJ_DIR)colvar_neuralnetworkcompute.o: \ colvar_neuralnetworkcompute.cpp colvar_neuralnetworkcompute.h \ colvarparse.h colvarmodule.h colvars_version.h colvarvalue.h \ - colvartypes.h colvarparams.h colvarproxy.h colvarproxy_io.h \ - colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h + colvartypes.h ../../src/math_eigen_impl.h colvarparams.h colvarproxy.h \ + colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ + colvarproxy_volmaps.h diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 0cb5c1ebdb..58eb87fd0e 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -16,13 +16,18 @@ #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" -#include "colvar.h" #include "colvarcomp.h" -#include "colvarscript.h" +#include "colvar.h" +#include "colvarbias.h" +#include "colvars_memstream.h" + + +std::map> colvar::global_cvc_map = + std::map>(); + +std::map colvar::global_cvc_desc_map = + std::map(); -#if (__cplusplus >= 201103L) -std::map> colvar::global_cvc_map = std::map>(); -#endif colvar::colvar() { @@ -36,6 +41,8 @@ colvar::colvar() dev_null = 0.0; #endif + matching_state = false; + expand_boundaries = false; description = "uninitialized colvar"; @@ -131,7 +138,14 @@ int colvar::init(std::string const &conf) // Sort array of cvcs based on their names // Note: default CVC names are in input order for same type of CVC - std::sort(cvcs.begin(), cvcs.end(), colvar::compare_cvc); + std::sort(cvcs.begin(), cvcs.end(), + [](std::shared_ptr const &cvc1, + std::shared_ptr const &cvc2) -> bool { + if (cvc1 && cvc2) { + return cvc1->name < cvc2->name; + } + return false; + }); if(cvcs.size() > 1) { cvm::log("Sorted list of components for this scripted colvar:\n"); @@ -186,9 +200,9 @@ int colvar::init(std::string const &conf) if ((cvcs[i])->sup_np < 0) { cvm::log("Warning: you chose a negative exponent in the combination; " - "if you apply forces, the simulation may become unstable " - "when the component \""+ - (cvcs[i])->function_type+"\" approaches zero.\n"); + "if you apply forces, the simulation may become unstable " + "when the component \""+ + (cvcs[i])->function_type()+"\" approaches zero.\n"); } } } @@ -295,7 +309,7 @@ int colvar::init(std::string const &conf) error_code |= init_grid_parameters(conf); // Detect if we have a single component that is an alchemical lambda - if (is_enabled(f_cv_single_cvc) && cvcs[0]->function_type == "alchLambda") { + if (is_enabled(f_cv_single_cvc) && cvcs[0]->function_type() == "alchLambda") { enable(f_cv_external); } @@ -468,13 +482,6 @@ int colvar::init_custom_function(std::string const &conf) size_t pos = 0; if (key_lookup(conf, "customFunction", &expr, &pos)) { std::string msg("Error: customFunction requires the Lepton library."); -#if (__cplusplus < 201103L) - // NOTE: this is not ideal; testing for the Lepton library's version would - // be more accurate, but also less portable - msg += - std::string(" Note also that recent versions of Lepton require C++11: " - "please see https://colvars.github.io/README-c++11.html."); -#endif return cvm::error(msg, COLVARS_NOT_IMPLEMENTED); } @@ -697,9 +704,14 @@ int colvar::init_extended_Lagrangian(std::string const &conf) } if (ext_gamma != 0.0) { enable(f_cv_Langevin); + cvm::main()->cite_feature("BAOA integrator"); ext_gamma *= 1.0e-3; // correct as long as input is required in ps-1 and cvm::dt() is in fs // Adjust Langevin sigma for slow time step if time_step_factor != 1 - ext_sigma = cvm::sqrt(2.0 * proxy->boltzmann() * temp * ext_gamma * ext_mass / (cvm::dt() * cvm::real(time_step_factor))); + // Eq. (6a) in https://doi.org/10.1021/acs.jctc.2c00585 + ext_sigma = cvm::sqrt((1.0 - cvm::exp(-2.0 * ext_gamma * cvm::dt() * cvm::real(time_step_factor))) + * ext_mass * proxy->boltzmann() * temp); + } else { + ext_sigma = 0.0; } get_keyval_feature(this, conf, "reflectingLowerBoundary", f_cv_reflecting_lower_boundary, false); @@ -744,75 +756,56 @@ int colvar::init_output_flags(std::string const &conf) return COLVARS_OK; } -#if (__cplusplus >= 201103L) -// C++11 -template int colvar::init_components_type(std::string const &, - char const * /* def_desc */, - char const *def_config_key) { - // global_cvc_map is only supported in the C++11 case - global_cvc_map[def_config_key] = [](const std::string& cvc_conf){return new def_class_name(cvc_conf);}; - // TODO: maybe it is better to do more check to avoid duplication in the map? - return COLVARS_OK; + +template +void colvar::add_component_type(char const *def_description, char const *def_config_key) +{ + if (global_cvc_map.count(def_config_key) == 0) { + global_cvc_map[def_config_key] = []() { + return new def_class_name(); + }; + global_cvc_desc_map[def_config_key] = std::string(def_description); + } } -int colvar::init_components_type_from_global_map(const std::string& conf, - const char* def_config_key) { -#else -template int colvar::init_components_type(std::string const & conf, - char const * /* def_desc */, - char const *def_config_key) { -#endif + +int colvar::init_components_type(const std::string& conf, const char* def_config_key) { size_t def_count = 0; std::string def_conf = ""; size_t pos = 0; + int error_code = COLVARS_OK; while ( this->key_lookup(conf, def_config_key, &def_conf, &pos) ) { - if (!def_conf.size()) continue; + cvm::log("Initializing " "a new \""+std::string(def_config_key)+"\" component"+ (cvm::debug() ? ", with configuration:\n"+def_conf : ".\n")); + cvc *cvcp = global_cvc_map[def_config_key](); + if (!cvcp) { + return cvm::error("Error: in creating object of type \"" + std::string(def_config_key) + + "\".\n", + COLVARS_MEMORY_ERROR); + } + cvcs.push_back(std::shared_ptr(cvcp)); + cvm::increase_depth(); - // only the following line is different from init_components_type - // in the non-C++11 case -#if (__cplusplus >= 201103L) - cvc *cvcp = global_cvc_map.at(def_config_key)(def_conf); -#else - cvc *cvcp = new def_class_name(def_conf); -#endif - if (cvcp != NULL) { - cvcs.push_back(cvcp); - cvcp->check_keywords(def_conf, def_config_key); - cvcp->set_function_type(def_config_key); - if (cvm::get_error()) { - cvm::error("Error: in setting up component \""+ - std::string(def_config_key)+"\".\n", COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; - } - cvm::decrease_depth(); - } else { - cvm::decrease_depth(); - cvm::error("Error: in allocating component \""+ - std::string(def_config_key)+"\".\n", - COLVARS_MEMORY_ERROR); - return COLVARS_MEMORY_ERROR; - } - - if ( (cvcp->period != 0.0) || (cvcp->wrap_center != 0.0) ) { - if (! cvcp->is_enabled(f_cvc_periodic)) { - cvm::error("Error: invalid use of period and/or " - "wrapAround in a \""+ - std::string(def_config_key)+ - "\" component.\n"+ - "Period: "+cvm::to_str(cvcp->period) + - " wrapAround: "+cvm::to_str(cvcp->wrap_center), - COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; - } + int error_code_this = cvcp->init(def_conf); + if (error_code_this == COLVARS_OK) { + // Checking for invalid keywords only if the parsing was successful, otherwise any + // early-returns due to errors would raise false positives + error_code_this |= cvcp->check_keywords(def_conf, def_config_key); + } + cvm::decrease_depth(); + if (error_code_this != COLVARS_OK) { + error_code |= + cvm::error("Error: in setting up component \"" + std::string(def_config_key) + "\".\n", + COLVARS_INPUT_ERROR); } + // Set default name if it doesn't have one if ( ! cvcs.back()->name.size()) { std::ostringstream s; s << def_config_key << std::setfill('0') << std::setw(4) << ++def_count; @@ -822,135 +815,138 @@ template int colvar::init_components_type(std::string c cvcs.back()->setup(); if (cvm::debug()) { - cvm::log("Done initializing a \""+ - std::string(def_config_key)+ - "\" component"+ - (cvm::debug() ? - ", named \""+cvcs.back()->name+"\"" - : "")+".\n"); + cvm::log("Done initializing a \"" + std::string(def_config_key) + "\" component" + + (cvm::debug() ? ", named \"" + cvcs.back()->name + "\"" : "") + ".\n"); } + def_conf = ""; if (cvm::debug()) { - cvm::log("Parsed "+cvm::to_str(cvcs.size())+ - " components at this time.\n"); + cvm::log("Parsed " + cvm::to_str(cvcs.size()) + " components at this time.\n"); } } - return COLVARS_OK; + return error_code; } + +void colvar::define_component_types() +{ + colvarproxy *proxy = cvm::main()->proxy; + + add_component_type("distance", "distance"); + add_component_type("distance vector", "distanceVec"); + add_component_type("Cartesian coordinates", "cartesian"); + add_component_type("distance vector direction", "distanceDir"); + add_component_type("distance projection on an axis", "distanceZ"); + add_component_type("distance projection on a plane", "distanceXY"); + add_component_type("spherical polar angle theta", "polarTheta"); + add_component_type("spherical azimuthal angle phi", "polarPhi"); + add_component_type("average distance weighted by inverse power", "distanceInv"); + add_component_type("N1xN2-long vector of pairwise distances", "distancePairs"); + add_component_type("dipole magnitude", "dipoleMagnitude"); + add_component_type("coordination number", "coordNum"); + add_component_type("self-coordination number", "selfCoordNum"); + add_component_type("group-coordination number", "groupCoord"); + add_component_type("angle", "angle"); + add_component_type("dipole angle", "dipoleAngle"); + add_component_type("dihedral", "dihedral"); + add_component_type("hydrogen bond", "hBond"); + + if (proxy->check_atom_name_selections_available() == COLVARS_OK) { + add_component_type("alpha helix", "alpha"); + add_component_type("dihedral principal component", "dihedralPC"); + } + + add_component_type("orientation", "orientation"); + add_component_type("orientation angle", "orientationAngle"); + add_component_type("orientation projection", "orientationProj"); + add_component_type("tilt", "tilt"); + add_component_type("spin angle", "spinAngle"); + add_component_type("RMSD", "rmsd"); + add_component_type("radius of gyration", "gyration"); + add_component_type("moment of inertia", "inertia"); + add_component_type("moment of inertia around an axis", "inertiaZ"); + add_component_type("eigenvector", "eigenvector"); + add_component_type("alchemical coupling parameter", "alchLambda"); + add_component_type("force on alchemical coupling parameter", "alchFLambda"); + add_component_type("arithmetic path collective variables (s)", "aspath"); + add_component_type("arithmetic path collective variables (z)", "azpath"); + add_component_type("geometrical path collective variables (s)", "gspath"); + add_component_type("geometrical path collective variables (z)", "gzpath"); + add_component_type("linear combination of other collective variables", "linearCombination"); + add_component_type("geometrical path collective variables (s) for other CVs", "gspathCV"); + add_component_type("geometrical path collective variables (z) for other CVs", "gzpathCV"); + add_component_type("arithmetic path collective variables (s) for other CVs", "aspathCV"); + add_component_type("arithmetic path collective variables (s) for other CVs", "azpathCV"); + add_component_type("euler phi angle of the optimal orientation", "eulerPhi"); + add_component_type("euler psi angle of the optimal orientation", "eulerPsi"); + add_component_type("euler theta angle of the optimal orientation", "eulerTheta"); + +#ifdef LEPTON + add_component_type("CV with support of the Lepton custom function", "customColvar"); +#endif + + add_component_type("neural network CV for other CVs", "neuralNetwork"); + + if (proxy->check_volmaps_available() == COLVARS_OK) { + add_component_type("total value of atomic map", "mapTotal"); + } +} + + int colvar::init_components(std::string const &conf) { int error_code = COLVARS_OK; size_t i = 0, j = 0; - // in the non-C++11 case, the components are initialized directly by init_components_type; - // in the C++11 case, the components are stored in the global_cvc_map at first - // by init_components_type, and then the map is iterated to initialize all components. - error_code |= init_components_type(conf, "distance", "distance"); - error_code |= init_components_type(conf, "distance vector", "distanceVec"); - error_code |= init_components_type(conf, "Cartesian coordinates", "cartesian"); - error_code |= init_components_type(conf, "distance vector " - "direction", "distanceDir"); - error_code |= init_components_type(conf, "distance projection " - "on an axis", "distanceZ"); - error_code |= init_components_type(conf, "distance projection " - "on a plane", "distanceXY"); - error_code |= init_components_type(conf, "spherical polar angle theta", - "polarTheta"); - error_code |= init_components_type(conf, "spherical azimuthal angle phi", - "polarPhi"); - error_code |= init_components_type(conf, "average distance " - "weighted by inverse power", "distanceInv"); - error_code |= init_components_type(conf, "N1xN2-long vector " - "of pairwise distances", "distancePairs"); - error_code |= init_components_type(conf, "dipole magnitude", - "dipoleMagnitude"); - error_code |= init_components_type(conf, "coordination " - "number", "coordNum"); - error_code |= init_components_type(conf, "self-coordination " - "number", "selfCoordNum"); - error_code |= init_components_type(conf, "group-coordination " - "number", "groupCoord"); - error_code |= init_components_type(conf, "angle", "angle"); - error_code |= init_components_type(conf, "dipole angle", "dipoleAngle"); - error_code |= init_components_type(conf, "dihedral", "dihedral"); - error_code |= init_components_type(conf, "hydrogen bond", "hBond"); - error_code |= init_components_type(conf, "alpha helix", "alpha"); - error_code |= init_components_type(conf, "dihedral " - "principal component", "dihedralPC"); - error_code |= init_components_type(conf, "orientation", "orientation"); - error_code |= init_components_type(conf, "orientation " - "angle", "orientationAngle"); - error_code |= init_components_type(conf, "orientation " - "projection", "orientationProj"); - error_code |= init_components_type(conf, "tilt", "tilt"); - error_code |= init_components_type(conf, "spin angle", "spinAngle"); - error_code |= init_components_type(conf, "RMSD", "rmsd"); - error_code |= init_components_type(conf, "radius of " - "gyration", "gyration"); - error_code |= init_components_type(conf, "moment of " - "inertia", "inertia"); - error_code |= init_components_type(conf, "moment of inertia around an axis", "inertiaZ"); - error_code |= init_components_type(conf, "eigenvector", "eigenvector"); - error_code |= init_components_type(conf, "alchemical coupling parameter", "alchLambda"); - error_code |= init_components_type(conf, "force on alchemical coupling parameter", "alchFLambda"); - error_code |= init_components_type(conf, "geometrical path collective variables (s)", "gspath"); - error_code |= init_components_type(conf, "geometrical path collective variables (z)", "gzpath"); - error_code |= init_components_type(conf, "linear combination of other collective variables", "linearCombination"); - error_code |= init_components_type(conf, "geometrical path collective variables (s) for other CVs", "gspathCV"); - error_code |= init_components_type(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV"); - error_code |= init_components_type(conf, "arithmetic path collective variables (s) for other CVs", "aspathCV"); - error_code |= init_components_type(conf, "arithmetic path collective variables (s) for other CVs", "azpathCV"); - error_code |= init_components_type(conf, "euler phi angle of the optimal orientation", "eulerPhi"); - error_code |= init_components_type(conf, "euler psi angle of the optimal orientation", "eulerPsi"); - error_code |= init_components_type(conf, "euler theta angle of the optimal orientation", "eulerTheta"); -#ifdef LEPTON - error_code |= init_components_type(conf, "CV with support of the lepton custom function", "customColvar"); -#endif - error_code |= init_components_type(conf, "neural network CV for other CVs", "NeuralNetwork"); + if (global_cvc_map.empty()) { + define_component_types(); + } - error_code |= init_components_type(conf, "total value of atomic map", "mapTotal"); -#if (__cplusplus >= 201103L) // iterate over all available CVC in the map for (auto it = global_cvc_map.begin(); it != global_cvc_map.end(); ++it) { - error_code |= init_components_type_from_global_map(conf, it->first.c_str()); + error_code |= init_components_type(conf, it->first.c_str()); // TODO: is it better to check the error code here? if (error_code != COLVARS_OK) { cvm::log("Failed to initialize " + it->first + " with the following configuration:\n"); cvm::log(conf); // TODO: should it stop here? + break; } } -#endif - if (!cvcs.size() || (error_code != COLVARS_OK)) { - cvm::error("Error: no valid components were provided " - "for this collective variable.\n", - COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; + + if (!cvcs.size()) { + std::string msg("Error: no valid components were provided for this collective variable.\n"); + msg += "Currently available component types are: \n"; + for (auto it = global_cvc_desc_map.begin(); it != global_cvc_desc_map.end(); ++it) { + msg += " " + it->first + " -- " + it->second + "\n"; + } + msg += "\nPlease note that some of the above types may still be unavailable, irrespective of this error.\n"; + error_code |= cvm::error(msg, COLVARS_INPUT_ERROR); } // Check for uniqueness of CVC names (esp. if user-provided) for (i = 0; i < cvcs.size(); i++) { - for (j = i+1; j < cvcs.size(); j++) { + for (j = i + 1; j < cvcs.size(); j++) { if (cvcs[i]->name == cvcs[j]->name) { - cvm::error("Components " + cvm::to_str(i) + " and " + cvm::to_str(j) +\ - " cannot have the same name \"" + cvcs[i]->name+ "\".\n", COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; + error_code |= cvm::error("Components " + cvm::to_str(i) + " and " + cvm::to_str(j) + + " cannot have the same name \"" + cvcs[i]->name + "\".\n", + COLVARS_INPUT_ERROR); } } } - n_active_cvcs = cvcs.size(); - - // Store list of children cvcs for dependency checking purposes - for (i = 0; i < cvcs.size(); i++) { - add_child(cvcs[i]); + if (error_code == COLVARS_OK) { + // Store list of children cvcs for dependency checking purposes + for (i = 0; i < cvcs.size(); i++) { + add_child(cvcs[i].get()); + } + // By default all CVCs are active at the start + n_active_cvcs = cvcs.size(); + cvm::log("All components initialized.\n"); } - cvm::log("All components initialized.\n"); - - return COLVARS_OK; + return error_code; } @@ -1220,7 +1216,7 @@ int colvar::init_dependencies() { // Initialize feature_states for each instance feature_states.reserve(f_cv_ntot); - for (i = 0; i < f_cv_ntot; i++) { + for (i = feature_states.size(); i < f_cv_ntot; i++) { feature_states.push_back(feature_state(true, false)); // Most features are available, so we set them so // and list exceptions below @@ -1283,14 +1279,10 @@ colvar::~colvar() // for dependency purposes remove_all_children(); - for (std::vector::reverse_iterator ci = cvcs.rbegin(); - ci != cvcs.rend(); - ++ci) { - // clear all children of this cvc (i.e. its atom groups) - // because the cvc base class destructor can't do it early enough - // and we don't want to have each cvc derived class do it separately + for (auto ci = cvcs.rbegin(); ci != cvcs.rend(); ++ci) { + // Clear all children of this cvc (i.e. its atom groups), because the cvc base class destructor + // can't do it early enough and we don't want to have each cvc derived class do it separately (*ci)->remove_all_children(); - delete *ci; } cvcs.clear(); @@ -1512,6 +1504,7 @@ int colvar::collect_cvc_values() cvm::to_str(x, cvm::cv_width, cvm::cv_prec)+".\n"); if (after_restart) { + x_old = x_restart; if (cvm::proxy->simulation_running()) { cvm::real const jump2 = dist2(x, x_restart) / (width*width); if (jump2 > 0.25) { @@ -1555,12 +1548,12 @@ int colvar::calc_cvc_gradients(int first_cvc, size_t num_cvcs) (cvcs[i])->debug_gradients(); } - cvm::decrease_depth(); - if (cvm::debug()) cvm::log("Done calculating gradients of colvar \""+this->name+"\".\n"); } + cvm::decrease_depth(); + return COLVARS_OK; } @@ -1706,12 +1699,13 @@ int colvar::calc_colvar_properties() // Do the same if no simulation is running (eg. VMD postprocessing) if ((cvm::step_relative() == 0 && !after_restart) || x_ext.type() == colvarvalue::type_notset || !cvm::proxy->simulation_running()) { x_ext = x; + cvm::log("Initializing extended coordinate to colvar value.\n"); if (is_enabled(f_cv_reflecting_lower_boundary) && x_ext < lower_boundary) { - cvm::log("Warning: initializing extended coordinate to reflective lower boundary, as colvar value is below."); + cvm::log("Warning: initializing extended coordinate to reflective lower boundary, as colvar value is below.\n"); x_ext = lower_boundary; } if (is_enabled(f_cv_reflecting_upper_boundary) && x_ext > upper_boundary) { - cvm::log("Warning: initializing extended coordinate to reflective upper boundary, as colvar value is above."); + cvm::log("Warning: initializing extended coordinate to reflective upper boundary, as colvar value is above.\n"); x_ext = upper_boundary; } @@ -1721,8 +1715,18 @@ int colvar::calc_colvar_properties() // Special case of a repeated timestep (eg. multiple NAMD "run" statements) // revert values of the extended coordinate and velocity prior to latest integration if (cvm::proxy->simulation_running() && cvm::step_relative() == prev_timestep) { - x_ext = prev_x_ext; - v_ext = prev_v_ext; + // Detect jumps due to discrete changes in coordinates (eg. in replica exchange schemes) + cvm::real const jump2 = dist2(x, x_old) / (width*width); + if (jump2 > 0.25) { + cvm::log("Detected discrete jump in colvar value from " + + cvm::to_str(x_old) + " to " + cvm::to_str(x) + ".\n"); + cvm::log("Reinitializing extended coordinate to colvar value.\n"); + x_ext = x; + } else { + cvm::log("Reinitializing extended coordinate to last value.\n"); + x_ext = prev_x_ext; + v_ext = prev_v_ext; + } } // report the restraint center as "value" // These position and velocities come from integration at the _previous timestep_ in update_forces_energy() @@ -1830,9 +1834,11 @@ void colvar::update_extended_Lagrangian() f += fb_actual; } - fr = f; - // External force has been scaled for a 1-timestep impulse, scale it back because we will - // integrate it with the colvar's own timestep factor + // fr: bias force on extended variable (without harmonic spring), for output in trajectory + fr = f; + + // External force has been scaled for an inner-timestep impulse (for the back-end integrator) + // here we scale it back because this integrator uses only the outer (long) timestep f_ext = f / cvm::real(time_step_factor); colvarvalue f_system(fr.type()); // force exterted by the system on the extended DOF @@ -1845,15 +1851,14 @@ void colvar::update_extended_Lagrangian() } else { // the total force is applied to the fictitious mass, while the // atoms only feel the harmonic force + wall force - // fr: bias force on extended variable (without harmonic spring), for output in trajectory // f_ext: total force on extended variable (including harmonic spring) // f: - initially, external biasing force // - after this code block, colvar force to be applied to atomic coordinates // ie. spring force (fb_actual will be added just below) f_system = (-0.5 * ext_force_k) * this->dist2_lgrad(x_ext, x); f = -1.0 * f_system; - // Coupling force is a slow force, to be applied to atomic coords impulse-style - // over a single MD timestep + // Coupling force will be applied to atomic coords impulse-style + // over an inner timestep of the back-end integrator f *= cvm::real(time_step_factor); } f_ext += f_system; @@ -1873,34 +1878,57 @@ void colvar::update_extended_Lagrangian() prev_x_ext = x_ext; prev_v_ext = v_ext; - // leapfrog: starting from x_i, f_i, v_(i-1/2) - v_ext += (0.5 * dt) * f_ext / ext_mass; - // Because of leapfrog, kinetic energy at time i is approximate + // BAOA (GSD) integrator as formulated in https://doi.org/10.1021/acs.jctc.2c00585 + // starting from x_t, f_t, v_(t-1/2) + // Variation: the velocity step is split in two to estimate the kinetic energy at time t + // so this is more of a "BBAOA" scheme: a rearranged BAOAB where the second B is deferred + // to the next time step for implementation reasons (waiting for the force calculation) + + // [B] Eq. (10a) split into two half-steps + // would reduce to leapfrog when gamma = 0 if this was the reported velocity + v_ext += 0.5 * dt * f_ext / ext_mass; + + // Kinetic energy at t kinetic_energy = 0.5 * ext_mass * v_ext * v_ext; + + // Potential energy at t potential_energy = 0.5 * ext_force_k * this->dist2(x_ext, x); - // leap to v_(i+1/2) + + // Total energy will lag behind position by one timestep + // (current kinetic energy is not accessible before the next force calculation) + + v_ext += 0.5 * dt * f_ext / ext_mass; + // Final v_ext lags behind x_ext by half a timestep + + // [A] Half step in position (10b) + x_ext += dt * v_ext / 2.0; + + // [O] leap to v_(i+1/2) (10c) if (is_enabled(f_cv_Langevin)) { - v_ext -= dt * ext_gamma * v_ext; colvarvalue rnd(x); rnd.set_random(); - v_ext += dt * ext_sigma * rnd / ext_mass; + // ext_sigma has been computed at init time according to (10c) + v_ext = cvm::exp(- 1.0 * dt * ext_gamma) * v_ext + ext_sigma * rnd / ext_mass; } - v_ext += (0.5 * dt) * f_ext / ext_mass; - x_ext += dt * v_ext; + // [A] Second half step in position (10d) + x_ext += dt * v_ext / 2.0; cvm::real delta = 0; // Length of overshoot past either reflecting boundary if ((is_enabled(f_cv_reflecting_lower_boundary) && (delta = x_ext - lower_boundary) < 0) || (is_enabled(f_cv_reflecting_upper_boundary) && (delta = x_ext - upper_boundary) > 0)) { + // Reflect arrival position x_ext -= 2.0 * delta; - v_ext *= -1.0; - if ((is_enabled(f_cv_reflecting_lower_boundary) && (delta = x_ext - lower_boundary) < 0) || - (is_enabled(f_cv_reflecting_upper_boundary) && (delta = x_ext - upper_boundary) > 0)) { + // Bounce happened on average at t+1/2 -> reflect velocity at t+1/2 + v_ext = -0.5 * (prev_v_ext + v_ext); + if ((is_enabled(f_cv_reflecting_lower_boundary) && (x_ext - lower_boundary) < 0.0) || + (is_enabled(f_cv_reflecting_upper_boundary) && (x_ext - upper_boundary) > 0.0)) { cvm::error("Error: extended coordinate value " + cvm::to_str(x_ext) + " is still outside boundaries after reflection.\n"); } } x_ext.apply_constraints(); this->wrap(x_ext); + if (is_enabled(f_cv_external)) { // Colvar value is constrained to the extended value x = x_ext; @@ -1914,9 +1942,8 @@ int colvar::end_of_step() if (cvm::debug()) cvm::log("End of step for colvar \""+this->name+"\".\n"); - if (is_enabled(f_cv_fdiff_velocity)) { - x_old = x; - } + // Used for fdiff_velocity and for detecting jumps for extended Lagrangian colvars + x_old = x; if (is_enabled(f_cv_subtract_applied_force)) { f_old = f; @@ -2256,44 +2283,65 @@ void colvar::wrap(colvarvalue &x_unwrapped) const std::istream & colvar::read_state(std::istream &is) { - std::streampos const start_pos = is.tellg(); + auto const start_pos = is.tellg(); std::string conf; - if ( !(is >> colvarparse::read_block("colvar", &conf)) ) { + if ( !(is >> colvarparse::read_block("colvar", &conf)) || + (check_matching_state(conf) != COLVARS_OK) ) { // this is not a colvar block is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } - { - std::string check_name = ""; - get_keyval(conf, "name", check_name, - std::string(""), colvarparse::parse_silent); - if (check_name.size() == 0) { - cvm::error("Error: Collective variable in the " - "restart file without any identifier.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } - - if (check_name != name) { - if (cvm::debug()) { - cvm::log("Ignoring state of colvar \""+check_name+ - "\": this colvar is named \""+name+"\".\n"); - } - is.seekg(start_pos, std::ios::beg); - return is; - } + if (!matching_state) { + // No errors reading, but this state is not for this colvar; rewind + is.seekg(start_pos); + return is; } + if (set_state_params(conf) != COLVARS_OK) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + + return is; +} + + +int colvar::check_matching_state(std::string const &conf) +{ + std::string check_name = ""; + get_keyval(conf, "name", check_name, std::string(""), colvarparse::parse_silent); + + if (check_name.size() == 0) { + return cvm::error("Error: Collective variable in the " + "state file without any identifier.\n", COLVARS_INPUT_ERROR); + } + + if (check_name != name) { + if (cvm::debug()) { + cvm::log("Ignoring state of colvar \""+check_name+ + "\": this colvar is named \""+name+"\".\n"); + } + matching_state = false; + } else { + matching_state = true; + } + + return COLVARS_OK; +} + + +int colvar::set_state_params(std::string const &conf) +{ + int error_code = COLVARS_OK; if ( !(get_keyval(conf, "x", x, x, colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "the value of the colvar \""+ - name+"\" .\n"); + error_code |= cvm::error("Error: restart file does not contain " + "the value of the colvar \""+ + name+"\" .\n", COLVARS_INPUT_ERROR); } else { cvm::log("Restarting collective variable \""+name+"\" from value: "+ cvm::to_str(x)+"\n"); @@ -2306,9 +2354,10 @@ std::istream & colvar::read_state(std::istream &is) colvarvalue(x.type()), colvarparse::parse_silent)) || !(get_keyval(conf, "extended_v", v_ext, colvarvalue(x.type()), colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "\"extended_x\" or \"extended_v\" for the colvar \""+ - name+"\", but you requested \"extendedLagrangian\".\n"); + error_code |= cvm::error("Error: restart file does not contain " + "\"extended_x\" or \"extended_v\" for the colvar \""+ + name+"\", but you requested \"extendedLagrangian\".\n", + COLVARS_INPUT_ERROR); } x_reported = x_ext; } else { @@ -2319,9 +2368,10 @@ std::istream & colvar::read_state(std::istream &is) if ( !(get_keyval(conf, "v", v_fdiff, colvarvalue(x.type()), colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "the velocity for the colvar \""+ - name+"\", but you requested \"outputVelocity\".\n"); + error_code |= cvm::error("Error: restart file does not contain " + "the velocity for the colvar \""+ + name+"\", but you requested \"outputVelocity\".\n", + COLVARS_INPUT_ERROR); } if (is_enabled(f_cv_extended_Lagrangian)) { @@ -2331,6 +2381,41 @@ std::istream & colvar::read_state(std::istream &is) } } + return error_code; +} + + +cvm::memory_stream &colvar::read_state(cvm::memory_stream &is) +{ + auto const start_pos = is.tellg(); + std::string key, data; + if (is >> key) { + if (key == "colvar") { + // Read a formatted config string, then read the state parameters from it + if (is >> data) { + if (set_state_params(data) == COLVARS_OK) { + return is; + } + } + } + } + + auto const error_pos = is.tellg(); + + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + + std::string error_msg("Error: in reading state data for colvar \"" + name + " at position " + + cvm::to_str(error_pos) + " in unformatted stream.\n"); + if (key.size() && key != "colvar") { + error_msg += "; the keyword read was \"" + key + "\", but \"colvar\" was expected"; + } + if (data.size()) { + error_msg += "; the configuration string read was not recognized"; + } + error_msg += ".\n"; + cvm::error(error_msg, COLVARS_INPUT_ERROR); return is; } @@ -2345,7 +2430,7 @@ std::istream & colvar::read_traj(std::istream &is) cvm::log("Error: in reading the value of colvar \""+ this->name+"\" from trajectory.\n"); is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } @@ -2385,10 +2470,23 @@ std::istream & colvar::read_traj(std::istream &is) // ******************** OUTPUT FUNCTIONS ******************** -std::ostream & colvar::write_state(std::ostream &os) { +std::ostream & colvar::write_state(std::ostream &os) const +{ + os << "colvar {\n" << get_state_params() << "}\n\n"; - os << "colvar {\n" - << " name " << name << "\n" + if (runave_outfile.size() > 0) { + cvm::main()->proxy->flush_output_stream(runave_outfile); + } + + return os; +} + + +std::string const colvar::get_state_params() const +{ + std::ostringstream os; + + os << " name " << name << "\n" << " x " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) @@ -2412,7 +2510,13 @@ std::ostream & colvar::write_state(std::ostream &os) { << v_reported << "\n"; } - os << "}\n\n"; + return os.str(); +} + + +cvm::memory_stream & colvar::write_state(cvm::memory_stream &os) const +{ + os << std::string("colvar") << get_state_params(); if (runave_outfile.size() > 0) { cvm::main()->proxy->flush_output_stream(runave_outfile); @@ -2875,14 +2979,11 @@ int colvar::calc_runave() runave_variance *= 1.0 / cvm::real(runave_length-1); if (runave_outfile.size() > 0) { - std::ostream &runave_os = proxy->output_stream(runave_outfile); - runave_os << std::setw(cvm::it_width) << cvm::step_relative() - << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << runave << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) + std::ostream &runave_os = + proxy->output_stream(runave_outfile, "running average output file"); + runave_os << std::setw(cvm::it_width) << cvm::step_relative() << " " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << runave << " " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << cvm::sqrt(runave_variance) << "\n"; } } diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 9af26dedd3..443e1e4bdd 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -10,12 +10,11 @@ #ifndef COLVAR_H #define COLVAR_H -#include - -#if (__cplusplus >= 201103L) -#include #include -#endif +#include +#include +#include +#include #include "colvarmodule.h" #include "colvarvalue.h" @@ -91,7 +90,7 @@ public: /// calculations, \link colvarbias_abf \endlink, it is used to /// calculate the grid spacing in the direction of this collective /// variable. - cvm::real width; + cvm::real width = 1.0; /// \brief Implementation of the feature list for colvar static std::vector cv_features; @@ -184,13 +183,13 @@ protected: /// Previous velocity of the restraint center colvarvalue prev_v_ext; /// Mass of the restraint center - cvm::real ext_mass; + cvm::real ext_mass = 0.0; /// Restraint force constant - cvm::real ext_force_k; + cvm::real ext_force_k = 0.0; /// Friction coefficient for Langevin extended dynamics - cvm::real ext_gamma; + cvm::real ext_gamma = 0.0; /// Amplitude of Gaussian white noise for Langevin extended dynamics - cvm::real ext_sigma; + cvm::real ext_sigma = 0.0; /// \brief Applied force on extended DOF, for output (unscaled if using MTS) colvarvalue fr; @@ -224,14 +223,14 @@ public: colvarvalue ft; /// Period, if this variable is periodic - cvm::real period; + cvm::real period = 0.0; /// Center of wrapping, if this variable is periodic - cvm::real wrap_center; + cvm::real wrap_center = 0.0; /// \brief Expand the boundaries of multiples of width, to keep the /// value always within range - bool expand_boundaries; + bool expand_boundaries = false; /// \brief Location of the lower boundary colvarvalue lower_boundary; @@ -252,6 +251,9 @@ public: /// Main init function int init(std::string const &conf); + /// Populate the map of available CVC types + void define_component_types(); + /// Parse the CVC configuration and allocate their data int init_components(std::string const &conf); @@ -271,17 +273,13 @@ public: virtual int init_dependencies(); private: - /// Parse the CVC configuration for all components of a certain type - template int init_components_type(std::string const & conf, - char const *def_desc, - char const *def_config_key); -#if (__cplusplus >= 201103L) - /// For the C++11 case, the names of all available components are - /// registered in the global map at first, and then the CVC configuration - /// is parsed by this function - int init_components_type_from_global_map(const std::string& conf, - const char* def_config_key); -#endif + + /// Declare an available CVC type and its description, register them in the global map + template + void add_component_type(char const *description, char const *config_key); + + /// Initialize any CVC objects matching the given key + int init_components_type(const std::string &conf, const char *config_key); public: @@ -387,10 +385,10 @@ public: protected: /// \brief Number of CVC objects with an active flag - size_t n_active_cvcs; + size_t n_active_cvcs = 0; /// Sum of square coefficients for active cvcs - cvm::real active_cvc_square_norm; + cvm::real active_cvc_square_norm = 0.0; /// Update the sum of square coefficients for active cvcs void update_active_cvc_square_norm(); @@ -460,16 +458,35 @@ public: /// Write a label to the trajectory file (comment line) std::ostream & write_traj_label(std::ostream &os); - /// Read the collective variable from a restart file + /// Read the colvar's state from a formatted input stream std::istream & read_state(std::istream &is); - /// Write the collective variable to a restart file - std::ostream & write_state(std::ostream &os); + + /// Read the colvar's state from an unformatted input stream + cvm::memory_stream & read_state(cvm::memory_stream &is); + + /// Check the name of the bias vs. the given string, set the matching_state flag accordingly + int check_matching_state(std::string const &state_conf); + + /// Read the values of colvar mutable data from a string (used by both versions of read_state()) + int set_state_params(std::string const &state_conf); + + /// Write the state information of this colvar in a block of text, suitable for later parsing + std::string const get_state_params() const; + + /// Write the colvar's state to a formatted output stream + std::ostream & write_state(std::ostream &os) const; + + /// Write the colvar's state to an unformatted output stream + cvm::memory_stream & write_state(cvm::memory_stream &os) const; /// Write output files (if defined, e.g. in analysis mode) int write_output_files(); protected: + /// Flag used to tell if the state string being read is for this colvar + bool matching_state; + /// Previous value (to calculate velocities during analysis) colvarvalue x_old; @@ -554,15 +571,15 @@ protected: /// Current value of the running average colvarvalue runave; /// Current value of the square deviation from the running average - cvm::real runave_variance; + cvm::real runave_variance = 0.0; /// Calculate the running average and its standard deviation int calc_runave(); /// If extended Lagrangian active: colvar kinetic energy - cvm::real kinetic_energy; + cvm::real kinetic_energy = 0.0; /// If extended Lagrangian active: colvar harmonic potential - cvm::real potential_energy; + cvm::real potential_energy = 0.0; public: @@ -601,8 +618,9 @@ public: class dihedPC; class alch_lambda; class alch_Flambda; - class componentDisabled; class CartesianBasedPath; + class aspath; + class azpath; class gspath; class gzpath; class linearCombination; @@ -626,21 +644,19 @@ public: // components that do not handle any atoms directly class map_total; - /// getter of the global cvc map -#if (__cplusplus >= 201103L) /// A global mapping of cvc names to the cvc constructors - static const std::map>& get_global_cvc_map() { - return global_cvc_map; + static const std::map> &get_global_cvc_map() + { + return global_cvc_map; } -#endif /// \brief function for sorting cvcs by their names static bool compare_cvc(const colvar::cvc* const i, const colvar::cvc* const j); protected: - /// \brief Array of \link colvar::cvc \endlink objects - std::vector cvcs; + /// Array of components objects + std::vector> cvcs; /// \brief Flags to enable or disable cvcs at next colvar evaluation std::vector cvc_flags; @@ -671,10 +687,11 @@ protected: double dev_null; #endif -#if (__cplusplus >= 201103L) /// A global mapping of cvc names to the cvc constructors - static std::map> global_cvc_map; -#endif + static std::map> global_cvc_map; + + /// A global mapping of cvc names to the corresponding descriptions + static std::map global_cvc_desc_map; /// Volmap numeric IDs, one for each CVC (-1 if not available) std::vector volmap_ids_; @@ -762,4 +779,3 @@ inline void colvar::reset_bias_force() { } #endif - diff --git a/lib/colvars/colvar_arithmeticpath.h b/lib/colvars/colvar_arithmeticpath.h index bea86a1014..ee97390dfc 100644 --- a/lib/colvars/colvar_arithmeticpath.h +++ b/lib/colvars/colvar_arithmeticpath.h @@ -7,126 +7,84 @@ #include #include #include +#include namespace ArithmeticPathCV { using std::vector; -enum path_sz {S, Z}; - -template +template class ArithmeticPathBase { public: ArithmeticPathBase() {} - virtual ~ArithmeticPathBase() {} - virtual void initialize(size_t p_num_elements, size_t p_total_frames, double p_lambda, const vector& p_element, const vector& p_weights); - virtual void updateDistanceToReferenceFrames() = 0; - virtual void computeValue(); - virtual void computeDerivatives(); - virtual void compute(); - virtual void reComputeLambda(const vector& rmsd_between_refs); + ~ArithmeticPathBase() {} + void initialize(size_t p_num_elements, size_t p_total_frames, scalar_type p_lambda, const vector& p_weights); + void reComputeLambda(const vector& rmsd_between_refs); + template + void computeValue(const vector>& frame_element_distances, scalar_type *s = nullptr, scalar_type *z = nullptr); + // can only be called after computeValue() for element-wise derivatives and store derivatives of i-th frame to dsdx and dzdx + template + void computeDerivatives(const vector>& frame_element_distances, vector> *dsdx = nullptr, vector> *dzdx = nullptr); protected: scalar_type lambda; - vector weights; + vector squared_weights; size_t num_elements; size_t total_frames; - vector< vector > frame_element_distances; - scalar_type s; - scalar_type z; - vector dsdx; - vector dzdx; -private: - // intermediate variables - vector s_numerator_frame; - vector s_denominator_frame; - scalar_type numerator_s; - scalar_type denominator_s; + vector exponents; + scalar_type max_exponent; + scalar_type saved_exponent_sum; scalar_type normalization_factor; + scalar_type saved_s; }; -template -void ArithmeticPathBase::initialize(size_t p_num_elements, size_t p_total_frames, double p_lambda, const vector& p_element, const vector& p_weights) { +template +void ArithmeticPathBase::initialize(size_t p_num_elements, size_t p_total_frames, scalar_type p_lambda, const vector& p_weights) { lambda = p_lambda; - weights = p_weights; + for (size_t i = 0; i < p_weights.size(); ++i) squared_weights.push_back(p_weights[i] * p_weights[i]); num_elements = p_num_elements; total_frames = p_total_frames; - frame_element_distances.resize(total_frames, p_element); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - frame_element_distances[i_frame][j_elem].reset(); - } - } - s = scalar_type(0); - z = scalar_type(0); - dsdx = p_element; - dzdx = p_element; - s_numerator_frame.resize(total_frames, scalar_type(0)); - s_denominator_frame.resize(total_frames, scalar_type(0)); - numerator_s = scalar_type(0); - denominator_s = scalar_type(0); + exponents.resize(total_frames); normalization_factor = 1.0 / static_cast(total_frames - 1); + saved_s = scalar_type(); + saved_exponent_sum = scalar_type(); + max_exponent = scalar_type(); } -template -void ArithmeticPathBase::computeValue() { - updateDistanceToReferenceFrames(); - numerator_s = scalar_type(0); - denominator_s = scalar_type(0); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - scalar_type exponent_tmp = scalar_type(0); +template +template +void ArithmeticPathBase::computeValue( + const vector>& frame_element_distances, + scalar_type *s, scalar_type *z) +{ + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + scalar_type exponent_tmp = scalar_type(); for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - exponent_tmp += weights[j_elem] * frame_element_distances[i_frame][j_elem] * weights[j_elem] * frame_element_distances[i_frame][j_elem]; + exponent_tmp += squared_weights[j_elem] * frame_element_distances[i_frame][j_elem] * frame_element_distances[i_frame][j_elem]; } - exponent_tmp = exponent_tmp * -1.0 * lambda; - // prevent underflow if the argument of cvm::exp is less than -708.4 - if (exponent_tmp > -708.4) { - exponent_tmp = cvm::exp(exponent_tmp); - } else { - exponent_tmp = 0; - } - numerator_s += static_cast(i_frame) * exponent_tmp; - denominator_s += exponent_tmp; - s_numerator_frame[i_frame] = static_cast(i_frame) * exponent_tmp; - s_denominator_frame[i_frame] = exponent_tmp; + exponents[i_frame] = exponent_tmp * -1.0 * lambda; + if (i_frame == 0 || exponents[i_frame] > max_exponent) max_exponent = exponents[i_frame]; } - s = numerator_s / denominator_s * normalization_factor; - z = -1.0 / lambda * cvm::logn(denominator_s); -} - -template -void ArithmeticPathBase::compute() { - computeValue(); - computeDerivatives(); -} - -template -void ArithmeticPathBase::computeDerivatives() { - for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - element_type dsdxj_numerator_part1(dsdx[j_elem]); - element_type dsdxj_numerator_part2(dsdx[j_elem]); - element_type dzdxj_numerator(dsdx[j_elem]); - dsdxj_numerator_part1.reset(); - dsdxj_numerator_part2.reset(); - dzdxj_numerator.reset(); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - element_type derivative_tmp = -2.0 * lambda * weights[j_elem] * weights[j_elem] * frame_element_distances[i_frame][j_elem]; - dsdxj_numerator_part1 += s_numerator_frame[i_frame] * derivative_tmp; - dsdxj_numerator_part2 += s_denominator_frame[i_frame] * derivative_tmp; - dzdxj_numerator += s_denominator_frame[i_frame] * derivative_tmp; - } - dsdxj_numerator_part1 *= denominator_s; - dsdxj_numerator_part2 *= numerator_s; - if ((dsdxj_numerator_part1 - dsdxj_numerator_part2).norm() < std::numeric_limits::min()) { - dsdx[j_elem] = 0; - } else { - dsdx[j_elem] = (dsdxj_numerator_part1 - dsdxj_numerator_part2) / (denominator_s * denominator_s) * normalization_factor; - } - dzdx[j_elem] = -1.0 / lambda * dzdxj_numerator / denominator_s; + scalar_type log_sum_exp_0 = scalar_type(); + scalar_type log_sum_exp_1 = scalar_type(); + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + exponents[i_frame] = cvm::exp(exponents[i_frame] - max_exponent); + log_sum_exp_0 += exponents[i_frame]; + log_sum_exp_1 += i_frame * exponents[i_frame]; + } + saved_exponent_sum = log_sum_exp_0; + log_sum_exp_0 = max_exponent + cvm::logn(log_sum_exp_0); + log_sum_exp_1 = max_exponent + cvm::logn(log_sum_exp_1); + saved_s = normalization_factor * cvm::exp(log_sum_exp_1 - log_sum_exp_0); + if (s != nullptr) { + *s = saved_s; + } + if (z != nullptr) { + *z = -1.0 / lambda * log_sum_exp_0; } } -template -void ArithmeticPathBase::reComputeLambda(const vector& rmsd_between_refs) { +template +void ArithmeticPathBase::reComputeLambda(const vector& rmsd_between_refs) { scalar_type mean_square_displacements = 0.0; for (size_t i_frame = 1; i_frame < total_frames; ++i_frame) { cvm::log(std::string("Distance between frame ") + cvm::to_str(i_frame) + " and " + cvm::to_str(i_frame + 1) + " is " + cvm::to_str(rmsd_between_refs[i_frame - 1]) + std::string("\n")); @@ -135,6 +93,45 @@ void ArithmeticPathBase::reComputeLambda(c mean_square_displacements /= scalar_type(total_frames - 1); lambda = 1.0 / mean_square_displacements; } + +// frame-wise derivatives for frames using optimal rotation +template +template +void ArithmeticPathBase::computeDerivatives( + const vector>& frame_element_distances, + vector> *dsdx, + vector> *dzdx) +{ + vector softmax_out, tmps; + softmax_out.reserve(total_frames); + tmps.reserve(total_frames); + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + softmax_out.push_back(exponents[i_frame] / saved_exponent_sum); + tmps.push_back( + (static_cast(i_frame) - + static_cast(total_frames - 1) * saved_s) * + normalization_factor); + } + if (dsdx != nullptr) { + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { + (*dsdx)[i_frame][j_elem] = + -2.0 * squared_weights[j_elem] * lambda * + frame_element_distances[i_frame][j_elem] * + softmax_out[i_frame] * tmps[i_frame]; + } + } + } + if (dzdx != nullptr) { + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { + (*dzdx)[i_frame][j_elem] = + 2.0 * squared_weights[j_elem] * softmax_out[i_frame] * + frame_element_distances[i_frame][j_elem]; + } + } + } +} } #endif // ARITHMETICPATHCV_H diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h index 9ff78261f2..51f97bb675 100644 --- a/lib/colvars/colvar_geometricpath.h +++ b/lib/colvars/colvar_geometricpath.h @@ -8,12 +8,13 @@ // Colvars repository at GitHub. +#include +#include +#include +#include + #include "colvarmodule.h" -#include -#include -#include -#include namespace GeometricPathCV { @@ -171,10 +172,14 @@ void GeometricPathBase::determineClosestFr sign = -1; } if (cvm::fabs(static_cast(frame_index[0]) - static_cast(frame_index[1])) > 1) { - std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n"; - std::cout << " Please check your configuration or increase restraint on z(σ)\n"; + std::string message( + "Warning: Geometrical pathCV relies on the assumption that the second closest frame is " + "the neighbouring frame\n" + " Please check your configuration or increase restraint on z(σ)\n"); for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { - std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n"; + message += "Frame index: " + cvm::to_str(frame_index[i_frame]) + + " ; optimal RMSD = " + cvm::to_str(frame_distances[frame_index[i_frame]]) + + "\n"; } } min_frame_index_1 = frame_index[0]; // s_m diff --git a/lib/colvars/colvar_neuralnetworkcompute.cpp b/lib/colvars/colvar_neuralnetworkcompute.cpp index a1ad717946..b77db0cfa3 100644 --- a/lib/colvars/colvar_neuralnetworkcompute.cpp +++ b/lib/colvars/colvar_neuralnetworkcompute.cpp @@ -10,7 +10,6 @@ #include #include -#if (__cplusplus >= 201103L) #include "colvar_neuralnetworkcompute.h" #include "colvarparse.h" #include "colvarproxy.h" @@ -272,9 +271,12 @@ std::vector> neuralNetworkCompute::multiply_matrix(const std const size_t t = B[0].size(); std::vector> C(m, std::vector(t, 0.0)); for (size_t i = 0; i < m; ++i) { - for (size_t j = 0; j < t; ++j) { - for (size_t k = 0; k < n; ++k) { - C[i][j] += A[i][k] * B[k][j]; + for (size_t k = 0; k < n; ++k) { + const auto tmp = A[i][k]; + auto& C_i = C[i]; + auto& B_k = B[k]; + for (size_t j = 0; j < t; ++j) { + C_i[j] += tmp * B_k[j]; } } } @@ -306,5 +308,3 @@ void neuralNetworkCompute::compute() { } } } - -#endif diff --git a/lib/colvars/colvar_neuralnetworkcompute.h b/lib/colvars/colvar_neuralnetworkcompute.h index 5a56887431..575ce3b40b 100644 --- a/lib/colvars/colvar_neuralnetworkcompute.h +++ b/lib/colvars/colvar_neuralnetworkcompute.h @@ -7,7 +7,6 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#if (__cplusplus >= 201103L) #ifndef NEURALNETWORKCOMPUTE_H #define NEURALNETWORKCOMPUTE_H @@ -145,4 +144,3 @@ public: } #endif -#endif diff --git a/lib/colvars/colvar_rotation_derivative.h b/lib/colvars/colvar_rotation_derivative.h new file mode 100644 index 0000000000..50f4f1aa97 --- /dev/null +++ b/lib/colvars/colvar_rotation_derivative.h @@ -0,0 +1,627 @@ +#ifndef COLVAR_ROTATION_DERIVATIVE +#define COLVAR_ROTATION_DERIVATIVE + +#include "colvartypes.h" +#include +#include + +/// \brief Helper function for loading the ia-th atom in the vector pos to x, y and z (C++11 SFINAE is used) +template ::value, bool>::type = true> +inline void read_atom_coord( + size_t ia, const std::vector& pos, + cvm::real* x, cvm::real* y, cvm::real* z) { + *x = pos[ia].x; + *y = pos[ia].y; + *z = pos[ia].z; +} + +template ::value, bool>::type = true> +inline void read_atom_coord( + size_t ia, const std::vector& pos, + cvm::real* x, cvm::real* y, cvm::real* z) { + *x = pos[ia].pos.x; + *y = pos[ia].pos.y; + *z = pos[ia].pos.z; +} + +/// \brief Helper enum class for specifying options in rotation_derivative::prepare_derivative +enum class rotation_derivative_dldq { + /// Require the derivative of the leading eigenvalue with respect to the atom coordinats + use_dl = 1 << 0, + /// Require the derivative of the leading eigenvector with respect to the atom coordinats + use_dq = 1 << 1 +}; + +inline constexpr rotation_derivative_dldq operator|(rotation_derivative_dldq Lhs, rotation_derivative_dldq Rhs) { + return static_cast( + static_cast::type>(Lhs) | + static_cast::type>(Rhs)); +} + +inline constexpr bool operator&(rotation_derivative_dldq Lhs, rotation_derivative_dldq Rhs) +{ + return (static_cast::type>(Lhs) & + static_cast::type>(Rhs)); +} + +/// \brief Helper class for calculating the derivative of rotation +template +struct rotation_derivative { + static_assert(std::is_same::value || std::is_same::value, + "class template rotation_derivative only supports cvm::atom_pos or cvm::atom types."); + static_assert(std::is_same::value || std::is_same::value, + "class template rotation_derivative only supports cvm::atom_pos or cvm::atom types."); + /// \brief Reference to the rotation + const cvm::rotation &m_rot; + /// \brief Reference to the atom positions of group 1 + const std::vector &m_pos1; + /// \brief Reference to the atom positions of group 2 + const std::vector &m_pos2; + /// \brief Temporary variable that will be updated if prepare_derivative called + cvm::real tmp_Q0Q0[4][4]; + cvm::real tmp_Q0Q0_L[4][4][4]; + /*! @brief Constructor of the cvm::rotation::derivative class + * @param[in] rot The cvm::rotation object (must have called + * `calc_optimal_rotation` before calling + * `calc_derivative_wrt_group1` and + * `calc_derivative_wrt_group2`) + * @param[in] pos1 The atom positions of group 1 + * @param[in] pos2 The atom positions of group 2 + */ + rotation_derivative( + const cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2): + m_rot(rot), m_pos1(pos1), m_pos2(pos2) {}; + /*! @brief This function must be called before `calc_derivative_wrt_group1` + * and `calc_derivative_wrt_group2` in order to prepare the tmp_Q0Q0 + * and tmp_Q0Q0_L. + * @param[in] require_dl_dq Require the calculation of the derivatives of L or/and Q + * with respect to atoms. + */ + void prepare_derivative(rotation_derivative_dldq require_dl_dq) { + if (require_dl_dq & rotation_derivative_dldq::use_dl) { + const auto &Q0 = m_rot.S_eigvec[0]; + tmp_Q0Q0[0][0] = Q0[0] * Q0[0]; + tmp_Q0Q0[0][1] = Q0[0] * Q0[1]; + tmp_Q0Q0[0][2] = Q0[0] * Q0[2]; + tmp_Q0Q0[0][3] = Q0[0] * Q0[3]; + tmp_Q0Q0[1][0] = Q0[1] * Q0[0]; + tmp_Q0Q0[1][1] = Q0[1] * Q0[1]; + tmp_Q0Q0[1][2] = Q0[1] * Q0[2]; + tmp_Q0Q0[1][3] = Q0[1] * Q0[3]; + tmp_Q0Q0[2][0] = Q0[2] * Q0[0]; + tmp_Q0Q0[2][1] = Q0[2] * Q0[1]; + tmp_Q0Q0[2][2] = Q0[2] * Q0[2]; + tmp_Q0Q0[2][3] = Q0[2] * Q0[3]; + tmp_Q0Q0[3][0] = Q0[3] * Q0[0]; + tmp_Q0Q0[3][1] = Q0[3] * Q0[1]; + tmp_Q0Q0[3][2] = Q0[3] * Q0[2]; + tmp_Q0Q0[3][3] = Q0[3] * Q0[3]; + } + if (require_dl_dq & rotation_derivative_dldq::use_dq) { + const auto &Q0 = m_rot.S_eigvec[0]; + const auto &Q1 = m_rot.S_eigvec[1]; + const auto &Q2 = m_rot.S_eigvec[2]; + const auto &Q3 = m_rot.S_eigvec[3]; + cvm::real const L0 = m_rot.S_eigval[0]; + cvm::real const L1 = m_rot.S_eigval[1]; + cvm::real const L2 = m_rot.S_eigval[2]; + cvm::real const L3 = m_rot.S_eigval[3]; + + tmp_Q0Q0_L[0][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[3]; + + + tmp_Q0Q0_L[0][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[3]; + + + tmp_Q0Q0_L[0][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[3]; + } + } + /*! @brief Actual implementation of the derivative calculation + * @param[in] ds The derivative of matrix S with respect to an atom of + * either group 1 or group 2 + * @param[out] dl0_out The output of derivative of L + * @param[out] dq0_out The output of derivative of Q + * @param[out] ds_out The output of derivative of overlap matrix S + */ + void calc_derivative_impl( + const cvm::rvector (&ds)[4][4], + cvm::rvector* const dl0_out, + cvm::vector1d* const dq0_out, + cvm::matrix2d* const ds_out) const { + if (ds_out != nullptr) { + // this code path is for debug_gradients, so not necessary to unroll the loop + *ds_out = cvm::matrix2d(4, 4); + for (int i = 0; i < 4; ++i) { + for (int j = 0; j < 4; ++j) { + (*ds_out)[i][j] = ds[i][j]; + } + } + } + if (dl0_out != nullptr) { + /* manually loop unrolling of the following loop: + dl0_1.reset(); + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + dl0_1 += Q0[i] * ds_1[i][j] * Q0[j]; + } + } + */ + *dl0_out = tmp_Q0Q0[0][0] * ds[0][0] + + tmp_Q0Q0[0][1] * ds[0][1] + + tmp_Q0Q0[0][2] * ds[0][2] + + tmp_Q0Q0[0][3] * ds[0][3] + + tmp_Q0Q0[1][0] * ds[1][0] + + tmp_Q0Q0[1][1] * ds[1][1] + + tmp_Q0Q0[1][2] * ds[1][2] + + tmp_Q0Q0[1][3] * ds[1][3] + + tmp_Q0Q0[2][0] * ds[2][0] + + tmp_Q0Q0[2][1] * ds[2][1] + + tmp_Q0Q0[2][2] * ds[2][2] + + tmp_Q0Q0[2][3] * ds[2][3] + + tmp_Q0Q0[3][0] * ds[3][0] + + tmp_Q0Q0[3][1] * ds[3][1] + + tmp_Q0Q0[3][2] * ds[3][2] + + tmp_Q0Q0[3][3] * ds[3][3]; + } + if (dq0_out != nullptr) { + // we can skip this check if a fixed-size array is used + if (dq0_out->size() != 4) dq0_out->resize(4); + /* manually loop unrolling of the following loop: + dq0_1.reset(); + for (size_t p = 0; p < 4; p++) { + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + dq0_1[p] += + (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + + (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + + (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p]; + } + } + } + */ + (*dq0_out)[0] = tmp_Q0Q0_L[0][0][0] * ds[0][0] + + tmp_Q0Q0_L[0][0][1] * ds[0][1] + + tmp_Q0Q0_L[0][0][2] * ds[0][2] + + tmp_Q0Q0_L[0][0][3] * ds[0][3] + + tmp_Q0Q0_L[0][1][0] * ds[1][0] + + tmp_Q0Q0_L[0][1][1] * ds[1][1] + + tmp_Q0Q0_L[0][1][2] * ds[1][2] + + tmp_Q0Q0_L[0][1][3] * ds[1][3] + + tmp_Q0Q0_L[0][2][0] * ds[2][0] + + tmp_Q0Q0_L[0][2][1] * ds[2][1] + + tmp_Q0Q0_L[0][2][2] * ds[2][2] + + tmp_Q0Q0_L[0][2][3] * ds[2][3] + + tmp_Q0Q0_L[0][3][0] * ds[3][0] + + tmp_Q0Q0_L[0][3][1] * ds[3][1] + + tmp_Q0Q0_L[0][3][2] * ds[3][2] + + tmp_Q0Q0_L[0][3][3] * ds[3][3]; + + (*dq0_out)[1] = tmp_Q0Q0_L[1][0][0] * ds[0][0] + + tmp_Q0Q0_L[1][0][1] * ds[0][1] + + tmp_Q0Q0_L[1][0][2] * ds[0][2] + + tmp_Q0Q0_L[1][0][3] * ds[0][3] + + tmp_Q0Q0_L[1][1][0] * ds[1][0] + + tmp_Q0Q0_L[1][1][1] * ds[1][1] + + tmp_Q0Q0_L[1][1][2] * ds[1][2] + + tmp_Q0Q0_L[1][1][3] * ds[1][3] + + tmp_Q0Q0_L[1][2][0] * ds[2][0] + + tmp_Q0Q0_L[1][2][1] * ds[2][1] + + tmp_Q0Q0_L[1][2][2] * ds[2][2] + + tmp_Q0Q0_L[1][2][3] * ds[2][3] + + tmp_Q0Q0_L[1][3][0] * ds[3][0] + + tmp_Q0Q0_L[1][3][1] * ds[3][1] + + tmp_Q0Q0_L[1][3][2] * ds[3][2] + + tmp_Q0Q0_L[1][3][3] * ds[3][3]; + + (*dq0_out)[2] = tmp_Q0Q0_L[2][0][0] * ds[0][0] + + tmp_Q0Q0_L[2][0][1] * ds[0][1] + + tmp_Q0Q0_L[2][0][2] * ds[0][2] + + tmp_Q0Q0_L[2][0][3] * ds[0][3] + + tmp_Q0Q0_L[2][1][0] * ds[1][0] + + tmp_Q0Q0_L[2][1][1] * ds[1][1] + + tmp_Q0Q0_L[2][1][2] * ds[1][2] + + tmp_Q0Q0_L[2][1][3] * ds[1][3] + + tmp_Q0Q0_L[2][2][0] * ds[2][0] + + tmp_Q0Q0_L[2][2][1] * ds[2][1] + + tmp_Q0Q0_L[2][2][2] * ds[2][2] + + tmp_Q0Q0_L[2][2][3] * ds[2][3] + + tmp_Q0Q0_L[2][3][0] * ds[3][0] + + tmp_Q0Q0_L[2][3][1] * ds[3][1] + + tmp_Q0Q0_L[2][3][2] * ds[3][2] + + tmp_Q0Q0_L[2][3][3] * ds[3][3]; + + (*dq0_out)[3] = tmp_Q0Q0_L[3][0][0] * ds[0][0] + + tmp_Q0Q0_L[3][0][1] * ds[0][1] + + tmp_Q0Q0_L[3][0][2] * ds[0][2] + + tmp_Q0Q0_L[3][0][3] * ds[0][3] + + tmp_Q0Q0_L[3][1][0] * ds[1][0] + + tmp_Q0Q0_L[3][1][1] * ds[1][1] + + tmp_Q0Q0_L[3][1][2] * ds[1][2] + + tmp_Q0Q0_L[3][1][3] * ds[1][3] + + tmp_Q0Q0_L[3][2][0] * ds[2][0] + + tmp_Q0Q0_L[3][2][1] * ds[2][1] + + tmp_Q0Q0_L[3][2][2] * ds[2][2] + + tmp_Q0Q0_L[3][2][3] * ds[2][3] + + tmp_Q0Q0_L[3][3][0] * ds[3][0] + + tmp_Q0Q0_L[3][3][1] * ds[3][1] + + tmp_Q0Q0_L[3][3][2] * ds[3][2] + + tmp_Q0Q0_L[3][3][3] * ds[3][3]; + } + } + /*! @brief Calculate the derivatives of S, the leading eigenvalue L and + * the leading eigenvector Q with respect to `m_pos1` + * @param[in] ia The index the of atom + * @param[out] dl0_1_out The output of derivative of L with respect to + * ia-th atom of group 1 + * @param[out] dq0_1_out The output of derivative of Q with respect to + * ia-th atom of group 1 + * @param[out] ds_1_out The output of derivative of overlap matrix S with + * respect to ia-th atom of group 1 + */ + void calc_derivative_wrt_group1( + size_t ia, cvm::rvector* const dl0_1_out = nullptr, + cvm::vector1d* const dq0_1_out = nullptr, + cvm::matrix2d* const ds_1_out = nullptr) const { + if (dl0_1_out == nullptr && dq0_1_out == nullptr) return; + cvm::real a2x, a2y, a2z; + // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available + read_atom_coord(ia, m_pos2, &a2x, &a2y, &a2z); + cvm::rvector ds_1[4][4]; + ds_1[0][0].set( a2x, a2y, a2z); + ds_1[1][0].set( 0.0, a2z, -a2y); + ds_1[0][1] = ds_1[1][0]; + ds_1[2][0].set(-a2z, 0.0, a2x); + ds_1[0][2] = ds_1[2][0]; + ds_1[3][0].set( a2y, -a2x, 0.0); + ds_1[0][3] = ds_1[3][0]; + ds_1[1][1].set( a2x, -a2y, -a2z); + ds_1[2][1].set( a2y, a2x, 0.0); + ds_1[1][2] = ds_1[2][1]; + ds_1[3][1].set( a2z, 0.0, a2x); + ds_1[1][3] = ds_1[3][1]; + ds_1[2][2].set(-a2x, a2y, -a2z); + ds_1[3][2].set( 0.0, a2z, a2y); + ds_1[2][3] = ds_1[3][2]; + ds_1[3][3].set(-a2x, -a2y, a2z); + calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out); + } + /*! @brief Calculate the derivatives of S, the leading eigenvalue L and + * the leading eigenvector Q with respect to `m_pos2` + * @param[in] ia The index the of atom + * @param[out] dl0_2_out The output of derivative of L with respect to + * ia-th atom of group 2 + * @param[out] dq0_2_out The output of derivative of Q with respect to + * ia-th atom of group 2 + * @param[out] ds_2_out The output of derivative of overlap matrix S with + * respect to ia-th atom of group 2 + */ + void calc_derivative_wrt_group2( + size_t ia, cvm::rvector* const dl0_2_out = nullptr, + cvm::vector1d* const dq0_2_out = nullptr, + cvm::matrix2d* const ds_2_out = nullptr) const { + if (dl0_2_out == nullptr && dq0_2_out == nullptr) return; + cvm::real a1x, a1y, a1z; + // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available + read_atom_coord(ia, m_pos1, &a1x, &a1y, &a1z); + cvm::rvector ds_2[4][4]; + ds_2[0][0].set( a1x, a1y, a1z); + ds_2[1][0].set( 0.0, -a1z, a1y); + ds_2[0][1] = ds_2[1][0]; + ds_2[2][0].set( a1z, 0.0, -a1x); + ds_2[0][2] = ds_2[2][0]; + ds_2[3][0].set(-a1y, a1x, 0.0); + ds_2[0][3] = ds_2[3][0]; + ds_2[1][1].set( a1x, -a1y, -a1z); + ds_2[2][1].set( a1y, a1x, 0.0); + ds_2[1][2] = ds_2[2][1]; + ds_2[3][1].set( a1z, 0.0, a1x); + ds_2[1][3] = ds_2[3][1]; + ds_2[2][2].set(-a1x, a1y, -a1z); + ds_2[3][2].set( 0.0, a1z, a1y); + ds_2[2][3] = ds_2[3][2]; + ds_2[3][3].set(-a1x, -a1y, a1z); + calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out); + } +}; + +/*! @brief Function for debugging gradients (allow using either + * std::vector or std::vector for + * pos1 and pos2) + * @param[in] pos1 Atom positions of group 1 + * @param[in] pos2 Atom positions of group 2 + */ +template +void debug_gradients( + cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2) { + static_assert(std::is_same::value || std::is_same::value, ""); + static_assert(std::is_same::value || std::is_same::value, ""); + // eigenvalues and eigenvectors + cvm::real const L0 = rot.S_eigval[0]; + cvm::real const L1 = rot.S_eigval[1]; + cvm::real const L2 = rot.S_eigval[2]; + cvm::real const L3 = rot.S_eigval[3]; + cvm::quaternion const Q0(rot.S_eigvec[0]); + cvm::quaternion const Q1(rot.S_eigvec[1]); + cvm::quaternion const Q2(rot.S_eigvec[2]); + cvm::quaternion const Q3(rot.S_eigvec[3]); + + cvm::log("L0 = "+cvm::to_str(L0, cvm::cv_width, cvm::cv_prec)+ + ", Q0 = "+cvm::to_str(Q0, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q0 = "+cvm::to_str(Q0.inner(Q0), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L1 = "+cvm::to_str(L1, cvm::cv_width, cvm::cv_prec)+ + ", Q1 = "+cvm::to_str(Q1, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q1 = "+cvm::to_str(Q0.inner(Q1), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L2 = "+cvm::to_str(L2, cvm::cv_width, cvm::cv_prec)+ + ", Q2 = "+cvm::to_str(Q2, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q2 = "+cvm::to_str(Q0.inner(Q2), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L3 = "+cvm::to_str(L3, cvm::cv_width, cvm::cv_prec)+ + ", Q3 = "+cvm::to_str(Q3, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q3 = "+cvm::to_str(Q0.inner(Q3), cvm::cv_width, cvm::cv_prec)+ + "\n"); + + rotation_derivative deriv(rot, pos1, pos2); + cvm::rvector dl0_2; + cvm::vector1d dq0_2(4); + cvm::matrix2d ds_2; +#ifdef COLVARS_LAMMPS + MathEigen::Jacobi *ecalc = + reinterpret_cast *>(rot.jacobi); +#endif + deriv.prepare_derivative(rotation_derivative_dldq::use_dl | rotation_derivative_dldq::use_dq); + cvm::real S_new[4][4]; + cvm::real S_new_eigval[4]; + cvm::real S_new_eigvec[4][4]; + for (size_t ia = 0; ia < pos2.size(); ++ia) { + // cvm::real const &a1x = pos1[ia].x; + // cvm::real const &a1y = pos1[ia].y; + // cvm::real const &a1z = pos1[ia].z; + deriv.calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2); + // make an infitesimal move along each cartesian coordinate of + // this atom, and solve again the eigenvector problem + for (size_t comp = 0; comp < 3; comp++) { + std::memcpy(S_new, rot.S_backup, sizeof(cvm::real) * 4 * 4); + std::memset(S_new_eigval, 0, sizeof(cvm::real) * 4); + std::memset(S_new_eigvec, 0, sizeof(cvm::real) * 4 * 4); + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + S_new[i][j] += + colvarmodule::debug_gradients_step_size * ds_2[i][j][comp]; + } + } +#ifdef COLVARS_LAMMPS + ecalc->Diagonalize(S_new, S_new_eigval, S_new_eigvec); +#else + NR::diagonalize_matrix(S_new, S_new_eigval, S_new_eigvec); +#endif + cvm::real const &L0_new = S_new_eigval[0]; + cvm::quaternion const Q0_new(S_new_eigvec[0]); + + cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size; + cvm::quaternion const DQ0(dq0_2[0][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[1][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[2][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[3][comp] * colvarmodule::debug_gradients_step_size); + + cvm::log( "|(l_0+dl_0) - l_0^new|/l_0 = "+ + cvm::to_str(cvm::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+ + ", |(q_0+dq_0) - q_0^new| = "+ + cvm::to_str((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+ + "\n"); + } + } +} + +#endif // COLVAR_ROTATION_DERIVATIVE diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index e31041ea6b..e15b9301a1 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -13,10 +13,12 @@ #include #include +#include "colvardeps.h" #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarparse.h" #include "colvaratoms.h" +#include "colvar_rotation_derivative.h" cvm::atom::atom() @@ -118,6 +120,11 @@ cvm::atom_group::~atom_group() fitting_group = NULL; } + if (rot_deriv != nullptr) { + delete rot_deriv; + rot_deriv = nullptr; + } + cvm::main()->unregister_named_atom_group(this); } @@ -226,6 +233,7 @@ int cvm::atom_group::init() b_dummy = false; b_user_defined_fit = false; fitting_group = NULL; + rot_deriv = nullptr; noforce = false; @@ -278,7 +286,7 @@ int cvm::atom_group::init_dependencies() { // Initialize feature_states for each instance // default as unavailable, not enabled feature_states.reserve(f_ag_ntot); - for (i = 0; i < colvardeps::f_ag_ntot; i++) { + for (i = feature_states.size(); i < colvardeps::f_ag_ntot; i++) { feature_states.push_back(feature_state(false, false)); } @@ -317,6 +325,13 @@ int cvm::atom_group::setup() return COLVARS_OK; } +void cvm::atom_group::setup_rotation_derivative() { + if (rot_deriv != nullptr) delete rot_deriv; + rot_deriv = new rotation_derivative( + rot, fitting_group ? fitting_group->atoms : this->atoms, ref_pos + ); +} + void cvm::atom_group::update_total_mass() { @@ -383,7 +398,7 @@ int cvm::atom_group::parse(std::string const &group_conf) // } // colvarparse::Parse_Mode mode = parse_normal; - int parse_error = COLVARS_OK; + int error_code = COLVARS_OK; // Optional group name will let other groups reuse atom definition if (get_keyval(group_conf, "name", name)) { @@ -433,7 +448,7 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: cannot find atom group with name " + atoms_of + ".\n"); return COLVARS_ERROR; } - parse_error |= add_atoms_of_group(ag); + error_code |= add_atoms_of_group(ag); } } @@ -447,7 +462,7 @@ int cvm::atom_group::parse(std::string const &group_conf) std::string numbers_conf = ""; size_t pos = 0; while (key_lookup(group_conf, "atomNumbers", &numbers_conf, &pos)) { - parse_error |= add_atom_numbers(numbers_conf); + error_code |= add_atom_numbers(numbers_conf); numbers_conf = ""; } } @@ -456,7 +471,7 @@ int cvm::atom_group::parse(std::string const &group_conf) std::string index_group_name; if (get_keyval(group_conf, "indexGroup", index_group_name)) { // use an index group from the index file read globally - parse_error |= add_index_group(index_group_name); + error_code |= add_index_group(index_group_name); } } @@ -465,7 +480,7 @@ int cvm::atom_group::parse(std::string const &group_conf) size_t pos = 0; while (key_lookup(group_conf, "atomNumbersRange", &range_conf, &pos)) { - parse_error |= add_atom_numbers_range(range_conf); + error_code |= add_atom_numbers_range(range_conf); range_conf = ""; } } @@ -492,7 +507,7 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: more instances of \"atomNameResidueRange\" than " "values of \"psfSegID\".\n", COLVARS_INPUT_ERROR); } else { - parse_error |= add_atom_name_residue_range(psf_segids.size() ? + error_code |= add_atom_name_residue_range(psf_segids.size() ? *psii : std::string(""), range_conf); if (psf_segids.size()) psii++; } @@ -517,26 +532,26 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: atomsColValue, if provided, must be non-zero.\n", COLVARS_INPUT_ERROR); } - // NOTE: calls to add_atom() and/or add_atom_id() are in the proxy-implemented function - parse_error |= cvm::load_atoms(atoms_file_name.c_str(), *this, atoms_col, atoms_col_value); + error_code |= cvm::main()->proxy->load_atoms_pdb(atoms_file_name.c_str(), *this, atoms_col, + atoms_col_value); } } // Catch any errors from all the initialization steps above - if (parse_error || cvm::get_error()) return (parse_error || cvm::get_error()); + if (error_code || cvm::get_error()) return (error_code || cvm::get_error()); // checks of doubly-counted atoms have been handled by add_atom() already if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) { - parse_error |= set_dummy(); - parse_error |= set_dummy_pos(dummy_atom_pos); + error_code |= set_dummy(); + error_code |= set_dummy_pos(dummy_atom_pos); } else { if (!(atoms_ids.size())) { - parse_error |= cvm::error("Error: no atoms defined for atom group \""+ - key+"\".\n", COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: no atoms defined for atom group \"" + key + "\".\n", + COLVARS_INPUT_ERROR); } // whether these atoms will ever receive forces or not @@ -546,7 +561,7 @@ int cvm::atom_group::parse(std::string const &group_conf) } // Now that atoms are defined we can parse the detailed fitting options - parse_error |= parse_fitting_options(group_conf); + error_code |= parse_fitting_options(group_conf); if (is_enabled(f_ag_scalable) && !b_dummy) { cvm::log("Enabling scalable calculation for group \""+this->key+"\".\n"); @@ -583,7 +598,9 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::log(print_atom_ids()); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + if (is_enabled(f_ag_rotate)) setup_rotation_derivative(); + + return error_code; } @@ -883,8 +900,6 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) "to its radius of gyration), the optimal rotation and its gradients may become discontinuous. " "If that happens, use fittingGroup (or a different definition for it if already defined) " "to align the coordinates.\n"); - // initialize rot member data - rot.request_group1_gradients(group_for_fit->size()); } } @@ -912,7 +927,6 @@ void cvm::atom_group::do_feature_side_effects(int id) if (is_enabled(f_ag_center) || is_enabled(f_ag_rotate)) { atom_group *group_for_fit = fitting_group ? fitting_group : this; group_for_fit->fit_gradients.assign(group_for_fit->size(), cvm::atom_pos(0.0, 0.0, 0.0)); - rot.request_group1_gradients(group_for_fit->size()); } break; } @@ -1045,17 +1059,18 @@ void cvm::atom_group::calc_apply_roto_translation() // rotate the group (around the center of geometry if f_ag_center is // enabled, around the origin otherwise) rot.calc_optimal_rotation(fitting_group ? - fitting_group->positions() : - this->positions(), + fitting_group->atoms: + this->atoms, ref_pos); + const auto rot_mat = rot.matrix(); cvm::atom_iter ai; for (ai = this->begin(); ai != this->end(); ai++) { - ai->pos = rot.rotate(ai->pos); + ai->pos = rot_mat * ai->pos; } if (fitting_group) { for (ai = fitting_group->begin(); ai != fitting_group->end(); ai++) { - ai->pos = rot.rotate(ai->pos); + ai->pos = rot_mat * ai->pos; } } } @@ -1095,9 +1110,10 @@ void cvm::atom_group::read_velocities() if (is_enabled(f_ag_rotate)) { + const auto rot_mat = rot.matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { ai->read_velocity(); - ai->vel = rot.rotate(ai->vel); + ai->vel = rot_mat * ai->vel; } } else { @@ -1116,9 +1132,10 @@ void cvm::atom_group::read_total_forces() if (is_enabled(f_ag_rotate)) { + const auto rot_mat = rot.matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { ai->read_total_force(); - ai->total_force = rot.rotate(ai->total_force); + ai->total_force = rot_mat * ai->total_force; } } else { @@ -1200,52 +1217,71 @@ void cvm::atom_group::calc_fit_gradients() if (cvm::debug()) cvm::log("Calculating fit gradients.\n"); - cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; - - if (is_enabled(f_ag_center)) { - // add the center of geometry contribution to the gradients - cvm::rvector atom_grad; - - for (size_t i = 0; i < this->size(); i++) { - atom_grad += atoms[i].grad; - } - if (is_enabled(f_ag_rotate)) atom_grad = (rot.inverse()).rotate(atom_grad); - atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); - - for (size_t j = 0; j < group_for_fit->size(); j++) { - group_for_fit->fit_gradients[j] = atom_grad; - } - } - - if (is_enabled(f_ag_rotate)) { - - // add the rotation matrix contribution to the gradients - cvm::rotation const rot_inv = rot.inverse(); - - for (size_t i = 0; i < this->size(); i++) { - - // compute centered, unrotated position - cvm::atom_pos const pos_orig = - rot_inv.rotate((is_enabled(f_ag_center) ? (atoms[i].pos - ref_pos_cog) : (atoms[i].pos))); - - // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i - cvm::quaternion const dxdq = - rot.q.position_derivative_inner(pos_orig, atoms[i].grad); - - for (size_t j = 0; j < group_for_fit->size(); j++) { - // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients - for (size_t iq = 0; iq < 4; iq++) { - group_for_fit->fit_gradients[j] += dxdq[iq] * rot.dQ0_1[j][iq]; - } - } - } - } + if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); if (cvm::debug()) cvm::log("Done calculating fit gradients.\n"); } +template +void cvm::atom_group::calc_fit_gradients_impl() { + cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; + // the center of geometry contribution to the gradients + cvm::rvector atom_grad; + // the rotation matrix contribution to the gradients + const auto rot_inv = rot.inverse().matrix(); + // temporary variables for computing and summing derivatives + cvm::real sum_dxdq[4] = {0, 0, 0, 0}; + cvm::vector1d dq0_1(4); + // loop 1: iterate over the current atom group + for (size_t i = 0; i < size(); i++) { + cvm::atom_pos pos_orig; + if (B_ag_center) { + atom_grad += atoms[i].grad; + if (B_ag_rotate) pos_orig = rot_inv * (atoms[i].pos - ref_pos_cog); + } else { + if (B_ag_rotate) pos_orig = atoms[i].pos; + } + if (B_ag_rotate) { + // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i + cvm::quaternion const dxdq = + rot.q.position_derivative_inner(pos_orig, atoms[i].grad); + sum_dxdq[0] += dxdq[0]; + sum_dxdq[1] += dxdq[1]; + sum_dxdq[2] += dxdq[2]; + sum_dxdq[3] += dxdq[3]; + } + } + if (B_ag_center) { + if (B_ag_rotate) atom_grad = rot.inverse().matrix() * atom_grad; + atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); + } + // loop 2: iterate over the fitting group + if (B_ag_rotate) rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); + for (size_t j = 0; j < group_for_fit->size(); j++) { + if (B_ag_center) { + group_for_fit->fit_gradients[j] = atom_grad; + } + if (B_ag_rotate) { + rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1); + // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients + group_for_fit->fit_gradients[j] += sum_dxdq[0] * dq0_1[0] + + sum_dxdq[1] * dq0_1[1] + + sum_dxdq[2] * dq0_1[2] + + sum_dxdq[3] * dq0_1[3]; + } + } +} + + std::vector cvm::atom_group::positions() const { if (b_dummy) { @@ -1373,9 +1409,9 @@ void cvm::atom_group::apply_colvar_force(cvm::real const &force) if (is_enabled(f_ag_rotate)) { // rotate forces back to the original frame - cvm::rotation const rot_inv = rot.inverse(); + const auto rot_inv = rot.inverse().matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force(rot_inv.rotate(force * ai->grad)); + ai->apply_force(rot_inv * (force * ai->grad)); } } else { @@ -1418,9 +1454,9 @@ void cvm::atom_group::apply_force(cvm::rvector const &force) if (is_enabled(f_ag_rotate)) { - cvm::rotation const rot_inv = rot.inverse(); + const auto rot_inv = rot.inverse().matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force(rot_inv.rotate((ai->mass/total_mass) * force)); + ai->apply_force(rot_inv * ((ai->mass/total_mass) * force)); } } else { diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 84c5ee137e..d16ca7bd56 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -15,6 +15,9 @@ #include "colvarparse.h" #include "colvardeps.h" +template +struct rotation_derivative; + /// \brief Stores numeric id, mass and all mutable data for an atom, /// mostly used by a \link colvar::cvc \endlink @@ -167,7 +170,7 @@ public: atom_group(std::vector const &atoms_in); /// \brief Destructor - ~atom_group(); + ~atom_group() override; /// \brief Optional name to reuse properties of this in other groups std::string name; @@ -180,7 +183,7 @@ public: int init(); /// \brief Initialize dependency tree - virtual int init_dependencies(); + int init_dependencies() override; /// \brief Update data required to calculate cvc's int setup(); @@ -221,16 +224,13 @@ public: static std::vector ag_features; /// \brief Implementation of the feature list accessor for atom group - virtual const std::vector &features() const + const std::vector &features() const override { return ag_features; } + + std::vector &modify_features() override { return ag_features; } + + static void delete_features() { - return ag_features; - } - virtual std::vector &modify_features() - { - return ag_features; - } - static void delete_features() { - for (size_t i=0; i < ag_features.size(); i++) { + for (size_t i = 0; i < ag_features.size(); i++) { delete ag_features[i]; } ag_features.clear(); @@ -330,6 +330,9 @@ public: /// The rotation calculated automatically if f_ag_rotate is defined cvm::rotation rot; + /// Rotation derivative; + rotation_derivative* rot_deriv; + /// \brief Indicates that the user has explicitly set centerToReference or /// rotateReference, and the corresponding reference: /// cvc's (eg rmsd, eigenvector) will not override the user's choice @@ -369,6 +372,8 @@ public: /// \brief (Re)calculate the optimal roto-translation void calc_apply_roto_translation(); + void setup_rotation_derivative(); + /// \brief Save aside the center of geometry of the reference positions, /// then subtract it from them /// @@ -492,6 +497,16 @@ public: /// \brief Calculate the derivatives of the fitting transformation void calc_fit_gradients(); +/*! @brief Actual implementation of `calc_fit_gradients`. The template is + * used to avoid branching inside the loops in case that the CPU + * branch prediction is broken (or further migration to GPU code). + * @tparam B_ag_center Centered the reference to origin? This should follow + * the value of `is_enabled(f_ag_center)`. + * @tparam B_ag_rotate Calculate the optimal rotation? This should follow + * the value of `is_enabled(f_ag_rotate)`. + */ + template void calc_fit_gradients_impl(); + /// \brief Derivatives of the fitting transformation std::vector fit_gradients; @@ -525,7 +540,7 @@ public: /// Implements possible actions to be carried out /// when a given feature is enabled /// This overloads the base function in colvardeps - void do_feature_side_effects(int id); + void do_feature_side_effects(int id) override; }; diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index 18969fc531..fdffdc1794 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -15,6 +15,7 @@ #include "colvarvalue.h" #include "colvarbias.h" #include "colvargrid.h" +#include "colvars_memstream.h" colvarbias::colvarbias(char const *key) @@ -166,6 +167,10 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_get_total_force, "obtain_total_force", f_type_dynamic); require_feature_children(f_cvb_get_total_force, f_cv_total_force); + // Depending on back-end, we may not obtain total force at step 0 + if (!cvm::main()->proxy->total_forces_same_step()) { + exclude_feature_self(f_cvb_get_total_force, f_cvb_step_zero_data); + } init_feature(f_cvb_output_acc_work, "output_accumulated_work", f_type_user); require_feature_self(f_cvb_output_acc_work, f_cvb_apply_force); @@ -192,6 +197,8 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_scale_biasing_force, "scale_biasing_force", f_type_user); require_feature_children(f_cvb_scale_biasing_force, f_cv_grid); + init_feature(f_cvb_extended, "Bias on extended-Lagrangian variables", f_type_static); + // check that everything is initialized for (i = 0; i < colvardeps::f_cvb_ntot; i++) { if (is_not_set(i)) { @@ -202,7 +209,7 @@ int colvarbias::init_dependencies() { // Initialize feature_states for each instance feature_states.reserve(f_cvb_ntot); - for (i = 0; i < f_cvb_ntot; i++) { + for (i = feature_states.size(); i < f_cvb_ntot; i++) { feature_states.push_back(feature_state(true, false)); // Most features are available, so we set them so // and list exceptions below @@ -436,43 +443,55 @@ int colvarbias::bin_num() cvm::error("Error: bin_num() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + int colvarbias::current_bin() { cvm::error("Error: current_bin() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + int colvarbias::bin_count(int /* bin_index */) { cvm::error("Error: bin_count() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + +int colvarbias::local_sample_count(int /* radius */) +{ + cvm::error("Error: local_sample_count() not implemented.\n"); + return COLVARS_NOT_IMPLEMENTED; +} + int colvarbias::replica_share() { cvm::error("Error: replica_share() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } +size_t colvarbias::replica_share_freq() const +{ + return 0; +} + std::string const colvarbias::get_state_params() const { std::ostringstream os; - os << "step " << cvm::step_absolute() << "\n" - << "name " << this->name << "\n"; + os << " step " << cvm::step_absolute() << "\n" + << " name " << this->name << "\n"; return os.str(); } -int colvarbias::set_state_params(std::string const &conf) +int colvarbias::check_matching_state(std::string const &conf) { - matching_state = false; - std::string check_name = ""; colvarparse::get_keyval(conf, "name", check_name, std::string(""), colvarparse::parse_silent); if (check_name.size() == 0) { - cvm::error("Error: \""+bias_type+"\" block within the restart file " - "has no identifiers.\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: \""+bias_type+"\" block within the state file " + "has no identifiers.\n", COLVARS_INPUT_ERROR); } if (check_name != this->name) { @@ -480,11 +499,17 @@ int colvarbias::set_state_params(std::string const &conf) cvm::log("Ignoring state of bias \""+check_name+ "\": this bias is named \""+name+"\".\n"); } - return COLVARS_OK; + matching_state = false; + } else { + matching_state = true; } - matching_state = true; + return COLVARS_OK; +} + +int colvarbias::set_state_params(std::string const &conf) +{ colvarparse::get_keyval(conf, "step", state_file_step, cvm::step_absolute(), colvarparse::parse_silent); @@ -495,76 +520,119 @@ int colvarbias::set_state_params(std::string const &conf) std::ostream & colvarbias::write_state(std::ostream &os) { if (cvm::debug()) { - cvm::log("Writing state file for bias \""+name+"\"\n"); + cvm::log("Writing formatted state for bias \""+name+"\"\n"); } os.setf(std::ios::scientific, std::ios::floatfield); os.precision(cvm::cv_prec); os << state_keyword << " {\n" - << " configuration {\n"; - std::istringstream is(get_state_params()); - std::string line; - while (std::getline(is, line)) { - os << " " << line << "\n"; - } - os << " }\n"; + << " configuration {\n" + << get_state_params() + << " }\n"; write_state_data(os); os << "}\n\n"; return os; } -std::istream & colvarbias::read_state(std::istream &is) +cvm::memory_stream & colvarbias::write_state(cvm::memory_stream &os) { - std::streampos const start_pos = is.tellg(); + if (cvm::debug()) { + cvm::log("Writing unformatted state for bias \""+name+"\"\n"); + } + os << state_keyword << std::string("configuration") << get_state_params(); + write_state_data(os); + return os; +} + + +template +void raise_error_rewind(IST &is, SPT start_pos, std::string const &bias_type, + std::string const &bias_name, std::string const added_msg = "") +{ + auto state = is.rdstate(); + is.clear(); + is.seekg(start_pos); + is.setstate(state | std::ios::failbit); + cvm::error("Error: in reading state for \"" + bias_type + "\" bias \"" + bias_name + + "\" at position " + cvm::to_str(static_cast(is.tellg())) + " in stream." + + added_msg + "\n", + COLVARS_INPUT_ERROR); +} + + +template IST & colvarbias::read_state_template_(IST &is) +{ + auto const start_pos = is.tellg(); std::string key, brace, conf; - if ( !(is >> key) || !(key == state_keyword || key == bias_type) || - !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", &conf)) || - (set_state_params(conf) != COLVARS_OK) ) { - cvm::error("Error: in reading state configuration for \""+bias_type+ - "\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + if (is >> key) { + if (key == state_keyword || key == bias_type) { + + if (! std::is_same::value) { + // Formatted input only + if (!(is >> brace) || !(brace == "{") ) { + raise_error_rewind(is, start_pos, bias_type, name); + return is; + } + } + + if (!(is >> colvarparse::read_block("configuration", &conf)) || + (check_matching_state(conf) != COLVARS_OK)) { + raise_error_rewind(is, start_pos, bias_type, name); + return is; + } + + } else { + // Not a match for this bias type, rewind without error + is.seekg(start_pos); + return is; + } + + } else { + raise_error_rewind(is, start_pos, bias_type, name); return is; } - if (matching_state == false) { - // This state is not for this bias - is.seekg(start_pos, std::ios::beg); + if (!matching_state) { + // No errors, but not a match for this bias instance; rewind + is.seekg(start_pos); return is; } - cvm::log("Restarting "+bias_type+" bias \""+name+"\" from step number "+ - cvm::to_str(state_file_step)+".\n"); - - if (!read_state_data(is)) { - cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + if ((set_state_params(conf) != COLVARS_OK) || !read_state_data(is)) { + raise_error_rewind(is, start_pos, bias_type, name); } - is >> brace; - if (brace != "}") { - cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ - this->name+"\": no matching brace at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n"); - is.setstate(std::ios::failbit); + if (! std::is_same::value) { + is >> brace; + if (brace != "}") { + cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ + this->name+"\": no matching brace at position "+ + cvm::to_str(static_cast(is.tellg()))+ + " in stream.\n"); + raise_error_rewind(is, start_pos, bias_type, name); + } } + cvm::log("Restarted " + bias_type + " bias \"" + name + "\" with step number " + + cvm::to_str(state_file_step) + ".\n"); + return is; } +std::istream &colvarbias::read_state(std::istream &is) +{ + return read_state_template_(is); +} + + +cvm::memory_stream &colvarbias::read_state(cvm::memory_stream &is) +{ + return read_state_template_(is); +} + + int colvarbias::write_state_prefix(std::string const &prefix) { std::string const filename = @@ -635,25 +703,51 @@ int colvarbias::read_state_string(char const *buffer) } -std::istream & colvarbias::read_state_data_key(std::istream &is, char const *key) +std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string const &key, + bool header) { - std::streampos const start_pos = is.tellg(); + os << (header ? "\n" : "") << key << (header ? "\n" : " "); + return os; +} + + +cvm::memory_stream &colvarbias::write_state_data_key(cvm::memory_stream &os, std::string const &key, + bool /* header */) +{ + os << std::string(key); + return os; +} + + +template +IST &colvarbias::read_state_data_key_template_(IST &is, std::string const &key) +{ + auto const start_pos = is.tellg(); std::string key_in; - if ( !(is >> key_in) || - !(to_lower_cppstr(key_in) == to_lower_cppstr(std::string(key))) ) { - cvm::error("Error: in reading restart configuration for "+ - bias_type+" bias \""+this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; + if (is >> key_in) { + if (key_in != key) { + raise_error_rewind(is, start_pos, bias_type, name, + " Expected keyword \"" + std::string(key) + "\", found \"" + key_in + + "\"."); + } + } else { + raise_error_rewind(is, start_pos, bias_type, name); } return is; } +std::istream & colvarbias::read_state_data_key(std::istream &is, std::string const &key) +{ + return read_state_data_key_template_(is, key); +} + + +cvm::memory_stream & colvarbias::read_state_data_key(cvm::memory_stream &is, std::string const &key) +{ + return read_state_data_key_template_(is, key); +} + std::ostream & colvarbias::write_traj_label(std::ostream &os) { @@ -686,28 +780,11 @@ colvarbias_ti::colvarbias_ti(char const *key) // Samples at step zero can not be collected feature_states[f_cvb_step_zero_data].available = false; } - ti_avg_forces = NULL; - ti_count = NULL; } colvarbias_ti::~colvarbias_ti() { - colvarbias_ti::clear_state_data(); -} - - -int colvarbias_ti::clear_state_data() -{ - if (ti_avg_forces != NULL) { - delete ti_avg_forces; - ti_avg_forces = NULL; - } - if (ti_count != NULL) { - delete ti_count; - ti_count = NULL; - } - return COLVARS_OK; } @@ -765,7 +842,7 @@ int colvarbias_ti::init(std::string const &conf) int colvarbias_ti::init_grids() { if (is_enabled(f_cvb_calc_ti_samples)) { - if (ti_avg_forces == NULL) { + if (!ti_avg_forces) { ti_bin.resize(num_variables()); ti_system_forces.resize(num_variables()); for (size_t icv = 0; icv < num_variables(); icv++) { @@ -773,8 +850,8 @@ int colvarbias_ti::init_grids() ti_system_forces[icv].is_derivative(); ti_system_forces[icv].reset(); } - ti_avg_forces = new colvar_grid_gradient(colvars); - ti_count = new colvar_grid_count(colvars); + ti_avg_forces.reset(new colvar_grid_gradient(colvars)); + ti_count.reset(new colvar_grid_count(colvars)); ti_avg_forces->samples = ti_count; ti_count->has_parent_data = true; } @@ -860,9 +937,22 @@ std::ostream & colvarbias_ti::write_state_data(std::ostream &os) if (! is_enabled(f_cvb_calc_ti_samples)) { return os; } - os << "\nhistogram\n"; + write_state_data_key(os, "histogram"); ti_count->write_raw(os); - os << "\nsystem_forces\n"; + write_state_data_key(os, "system_forces"); + ti_avg_forces->write_raw(os); + return os; +} + + +cvm::memory_stream & colvarbias_ti::write_state_data(cvm::memory_stream &os) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return os; + } + write_state_data_key(os, "histogram"); + ti_count->write_raw(os); + write_state_data_key(os, "system_forces"); ti_avg_forces->write_raw(os); return os; } @@ -895,6 +985,33 @@ std::istream & colvarbias_ti::read_state_data(std::istream &is) } +cvm::memory_stream & colvarbias_ti::read_state_data(cvm::memory_stream &is) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return is; + } + if (cvm::debug()) { + cvm::log("Reading state data for the TI estimator.\n"); + } + if (! read_state_data_key(is, "histogram")) { + return is; + } + if (! ti_count->read_raw(is)) { + return is; + } + if (! read_state_data_key(is, "system_forces")) { + return is; + } + if (! ti_avg_forces->read_raw(is)) { + return is; + } + if (cvm::debug()) { + cvm::log("Done reading state data for the TI estimator.\n"); + } + return is; +} + + int colvarbias_ti::write_output_files() { int error_code = COLVARS_OK; diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index e865902be6..03f93f4315 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -10,6 +10,8 @@ #ifndef COLVARBIAS_H #define COLVARBIAS_H +#include + #include "colvar.h" #include "colvarparse.h" #include "colvardeps.h" @@ -91,11 +93,16 @@ public: // FIXME this is currently 1D only virtual int current_bin(); //// Give the count at a given bin index. - // FIXME this is currently 1D only virtual int bin_count(int bin_index); + /// Return the average number of samples in a given "radius" around current bin + virtual int local_sample_count(int radius); + //// Share information between replicas, whatever it may be. virtual int replica_share(); + /// Report the frequency at which this bias needs to communicate with replicas + virtual size_t replica_share_freq() const; + /// Perform analysis tasks virtual void analyze() {} @@ -133,32 +140,87 @@ public: /// Write the values of specific mutable properties to a string virtual std::string const get_state_params() const; + /// Check the name of the bias vs. the given string, set the matching_state flag accordingly + int check_matching_state(std::string const &conf); + /// Read the values of specific mutable properties from a string virtual int set_state_params(std::string const &state_conf); - /// Write all mutable data not already written by get_state_params() + /// Write all mutable data not already written by get_state_params() to a formatted stream virtual std::ostream & write_state_data(std::ostream &os) { return os; } - /// Read all mutable data not already set by set_state_params() + /// Write all mutable data not already written by get_state_params() to an unformatted stream + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os) + { + return os; + } + + /// Read all mutable data not already set by set_state_params() from a formatted stream virtual std::istream & read_state_data(std::istream &is) { return is; } - /// Read a keyword from the state data (typically a header) - /// \param Input stream - /// \param Keyword labeling the header block - std::istream & read_state_data_key(std::istream &is, char const *key); + /// Read all mutable data not already set by set_state_params() from an unformatted stream + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is) + { + return is; + } - /// Write the bias configuration to a state file or other stream - std::ostream & write_state(std::ostream &os); + /// Write a keyword header for a data sequence to a formatted stream + /// \param[in,out] os Output stream + /// \param[in] key Keyword labeling the header block + /// \param[in] header Whether this is the header of a multi-line segment vs a single line + std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true); - /// Read the bias configuration from a restart file or other stream + /// Write a keyword header for a data sequence to an unformatted stream + /// \param[in,out] os Output stream + /// \param[in] key Keyword labeling the header block + /// \param[in] header Ignored + cvm::memory_stream &write_state_data_key(cvm::memory_stream &os, std::string const &key, + bool header = true); + +private: + + /// Read a keyword header for a data sequence from a stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + template IST &read_state_data_key_template_(IST &is, std::string const &key); + +public: + + /// Read a keyword header for a data sequence from a formatted stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + std::istream & read_state_data_key(std::istream &is, std::string const &key); + + /// Read a keyword header for a data sequence from an unformatted stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + cvm::memory_stream & read_state_data_key(cvm::memory_stream &is, std::string const &key); + +private: + + /// Generic stream reading function (formatted and not) + template IST & read_state_template_(IST &is); + +public: + + /// Write the bias configuration to a formatted stream + std::ostream &write_state(std::ostream &os); + + /// Write the bias configuration to an unformatted stream + cvm::memory_stream & write_state(cvm::memory_stream &os); + + /// Read the bias configuration from a formatted stream std::istream & read_state(std::istream &is); + /// Read the bias configuration from an unformatted stream + cvm::memory_stream & read_state(cvm::memory_stream &is); + /// Write the bias state to a file with the given prefix int write_state_prefix(std::string const &prefix); @@ -274,8 +336,6 @@ public: colvarbias_ti(char const *key); virtual ~colvarbias_ti(); - virtual int clear_state_data(); - virtual int init(std::string const &conf); virtual int init_grids(); virtual int update(); @@ -288,7 +348,9 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &state_conf); virtual std::ostream & write_state_data(std::ostream &os); + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os); virtual std::istream & read_state_data(std::istream &is); + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is); virtual int write_output_files(); protected: @@ -297,10 +359,10 @@ protected: std::vector ti_system_forces; /// Averaged system forces - colvar_grid_gradient *ti_avg_forces; + std::shared_ptr ti_avg_forces; /// Histogram of sampled data - colvar_grid_count *ti_count; + std::shared_ptr ti_count; /// Because total forces may be from the last simulation step, /// store the index of the variables then diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 7d6b7b7fef..6327650863 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -12,29 +12,15 @@ #include "colvarmodule.h" #include "colvar.h" #include "colvarbias_abf.h" - +#include "colvars_memstream.h" colvarbias_abf::colvarbias_abf(char const *key) : colvarbias(key), b_UI_estimator(false), b_CZAR_estimator(false), pabf_freq(0), - system_force(NULL), - gradients(NULL), - samples(NULL), - pmf(NULL), - z_gradients(NULL), - z_samples(NULL), - czar_gradients(NULL), - czar_pmf(NULL), - last_gradients(NULL), - last_samples(NULL) + system_force(NULL) { - colvarproxy *proxy = cvm::main()->proxy; - if (!proxy->total_forces_same_step()) { - // Samples at step zero can not be collected - feature_states[f_cvb_step_zero_data].available = false; - } } @@ -42,7 +28,10 @@ int colvarbias_abf::init(std::string const &conf) { colvarproxy *proxy = cvm::main()->proxy; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("ABF colvar bias implementation"); enable(f_cvb_scalar_variables); @@ -54,18 +43,11 @@ int colvarbias_abf::init(std::string const &conf) // ************* parsing general ABF options *********************** - get_keyval_feature((colvarparse *)this, conf, "applyBias", f_cvb_apply_force, true); + get_keyval_feature(this, conf, "applyBias", f_cvb_apply_force, true); if (!is_enabled(f_cvb_apply_force)){ cvm::log("WARNING: ABF biases will *not* be applied!\n"); } - get_keyval(conf, "updateBias", update_bias, true); - if (update_bias) { - enable(f_cvb_history_dependent); - } else { - cvm::log("WARNING: ABF biases will *not* be updated!\n"); - } - get_keyval(conf, "hideJacobian", hide_Jacobian, false); if (hide_Jacobian) { cvm::log("Jacobian (geometric) forces will be handled internally.\n"); @@ -73,13 +55,21 @@ int colvarbias_abf::init(std::string const &conf) cvm::log("Jacobian (geometric) forces will be included in reported free energy gradients.\n"); } - get_keyval(conf, "fullSamples", full_samples, 200); - if ( full_samples <= 1 ) full_samples = 1; - min_samples = full_samples / 2; - // full_samples - min_samples >= 1 is guaranteed + full_samples = 200; + get_keyval(conf, "fullSamples", full_samples, full_samples); + get_keyval(conf, "minSamples", min_samples, full_samples / 2); + + if (full_samples <= 1 ) { + full_samples = 1; + min_samples = 0; + } + if (min_samples >= full_samples) { + return cvm::error("Error: minSamples must be lower than fullSamples\n"); + } get_keyval(conf, "inputPrefix", input_prefix, std::vector()); + history_last_step = -1; get_keyval(conf, "historyFreq", history_freq, 0); if (history_freq != 0) { if (output_freq == 0) { @@ -92,7 +82,6 @@ int colvarbias_abf::init(std::string const &conf) } } } - b_history_files = (history_freq > 0); // shared ABF get_keyval(conf, "shared", shared_on, false); @@ -105,30 +94,25 @@ int colvarbias_abf::init(std::string const &conf) } cvm::log("shared ABF will be applied among "+ cvm::to_str(proxy->num_replicas()) + " replicas.\n"); - if (cvm::proxy->smp_enabled() == COLVARS_OK) { - cvm::error("Error: shared ABF is currently not available with SMP parallelism; " - "please set \"SMP off\" at the top of the Colvars configuration file.\n", - COLVARS_NOT_IMPLEMENTED); - return COLVARS_NOT_IMPLEMENTED; - } // If shared_freq is not set, we default to output_freq get_keyval(conf, "sharedFreq", shared_freq, output_freq); + if ( shared_freq && output_freq % shared_freq ) { + return cvm::error("Error: outputFreq must be a multiple of sharedFreq.\n"); + } + + // Allocate these at init time if possible + local_samples.reset(new colvar_grid_count(colvars)); + local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); + local_pmf.reset(new integrate_potential(colvars, local_gradients)); } // ************* checking the associated colvars ******************* if (num_variables() == 0) { - cvm::error("Error: no collective variables specified for the ABF bias.\n"); - return COLVARS_ERROR; + return cvm::error("Error: no collective variables specified for the ABF bias.\n"); } - if (update_bias) { - // Request calculation of total force - if(enable(f_cvb_get_total_force)) return cvm::get_error(); - } - - bool b_extended = false; size_t i; for (i = 0; i < num_variables(); i++) { @@ -140,11 +124,10 @@ int colvarbias_abf::init(std::string const &conf) colvars[i]->enable(f_cv_hide_Jacobian); } - // If any colvar is extended-system (restrained style, not external with constraint), we are running eABF - if (colvars[i]->is_enabled(f_cv_extended_Lagrangian) - && !colvars[i]->is_enabled(f_cv_external)) { - b_extended = true; - } + // If any colvar is extended-system, we need to collect the extended + // system gradient + if (colvars[i]->is_enabled(f_cv_extended_Lagrangian)) + enable(f_cvb_extended); // Cannot mix and match coarse time steps with ABF because it gives // wrong total force averages - total force needs to be averaged over @@ -160,7 +143,15 @@ int colvarbias_abf::init(std::string const &conf) // and make it just a warning if some parameter is set? } - if (b_extended) { + get_keyval(conf, "updateBias", update_bias, true); + if (update_bias) { + enable(f_cvb_history_dependent); + enable(f_cvb_get_total_force); + } else { + cvm::log("WARNING: ABF biases will *not* be updated!\n"); + } + + if (is_enabled(f_cvb_extended)) { cvm::main()->cite_feature("eABF implementation"); } else { cvm::main()->cite_feature("Internal-forces free energy estimator"); @@ -190,13 +181,14 @@ int colvarbias_abf::init(std::string const &conf) cvm::log("Allocating count and free energy gradient grids.\n"); } - samples = new colvar_grid_count(colvars); - gradients = new colvar_grid_gradient(colvars); - gradients->samples = samples; - samples->has_parent_data = true; + samples.reset(new colvar_grid_count(colvars)); + gradients.reset(new colvar_grid_gradient(colvars, samples)); - // Data for eAB F z-based estimator - if ( b_extended ) { + gradients->full_samples = full_samples; + gradients->min_samples = min_samples; + + // Data for eABF z-based estimator + if (is_enabled(f_cvb_extended)) { get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); if ( b_CZAR_estimator ) { cvm::main()->cite_feature("CZAR eABF estimator"); @@ -206,13 +198,11 @@ int colvarbias_abf::init(std::string const &conf) colvarparse::parse_silent); z_bin.assign(num_variables(), 0); - z_samples = new colvar_grid_count(colvars); + z_samples.reset(new colvar_grid_count(colvars)); z_samples->request_actual_value(); - z_gradients = new colvar_grid_gradient(colvars); + z_gradients.reset(new colvar_grid_gradient(colvars, z_samples)); z_gradients->request_actual_value(); - z_gradients->samples = z_samples; - z_samples->has_parent_data = true; - czar_gradients = new colvar_grid_gradient(colvars); + czar_gradients.reset(new colvar_grid_gradient(colvars)); } get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3 @@ -222,9 +212,9 @@ int colvarbias_abf::init(std::string const &conf) cvm::error("Error: cannot integrate free energy in dimension > 3.\n"); return COLVARS_ERROR; } - pmf = new integrate_potential(colvars, gradients); - if ( b_CZAR_estimator ) { - czar_pmf = new integrate_potential(colvars, czar_gradients); + pmf.reset(new integrate_potential(colvars, gradients)); + if (b_CZAR_estimator) { + czar_pmf.reset(new integrate_potential(colvars, czar_gradients)); } // Parameters for integrating initial (and final) gradient data get_keyval(conf, "integrateMaxIterations", integrate_iterations, 10000, colvarparse::parse_silent); @@ -235,16 +225,34 @@ int colvarbias_abf::init(std::string const &conf) get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent); } + if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) { + // The pointers below are used for outputting CZAR data + // Allocate grids for collected global data, on replica 0 only + global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); + } else { + // otherwise they are just aliases for the local CZAR grids + global_z_samples = z_samples; + global_z_gradients = z_gradients; + global_czar_gradients = czar_gradients; + global_czar_pmf = czar_pmf; + } + // For shared ABF, we store a second set of grids. // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). - last_samples = new colvar_grid_count(colvars); - last_gradients = new colvar_grid_gradient(colvars); - last_gradients->samples = last_samples; - last_samples->has_parent_data = true; - shared_last_step = -1; + if (b_CZAR_estimator) { + z_samples_in.reset(new colvar_grid_count(colvars)); + z_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples_in)); + } + last_samples.reset(new colvar_grid_count(colvars)); + last_gradients.reset(new colvar_grid_gradient(colvars, last_samples)); + // Any data collected after now is new for shared ABF purposes + shared_last_step = cvm::step_absolute(); - // If custom grids are provided, read them + // Read any custom input ABF data if ( input_prefix.size() > 0 ) { read_gradients_samples(); // Update divergence to account for input data @@ -252,11 +260,15 @@ int colvarbias_abf::init(std::string const &conf) } // if extendedLangrangian is on, then call UI estimator - if (b_extended) { + if (is_enabled(f_cvb_extended)) { get_keyval(conf, "UIestimator", b_UI_estimator, false); if (b_UI_estimator) { - + if (shared_on) { + cvm::error("Error: UI estimator is not available for multiple-walker (shared) ABF.\n"); + b_UI_estimator = false; + return COLVARS_ERROR; + } cvm::main()->cite_feature("Umbrella-integration eABF estimator"); std::vector UI_lowerboundary; std::vector UI_upperboundary; @@ -290,63 +302,11 @@ int colvarbias_abf::init(std::string const &conf) /// Destructor colvarbias_abf::~colvarbias_abf() { - if (samples) { - delete samples; - samples = NULL; - } - - if (gradients) { - delete gradients; - gradients = NULL; - } - - if (pmf) { - delete pmf; - pmf = NULL; - } - - if (z_samples) { - delete z_samples; - z_samples = NULL; - } - - if (z_gradients) { - delete z_gradients; - z_gradients = NULL; - } - - if (czar_gradients) { - delete czar_gradients; - czar_gradients = NULL; - } - - if (czar_pmf) { - delete czar_pmf; - czar_pmf = NULL; - } - - // shared ABF - // We used to only do this if "shared" was defined, - // but now we can call shared externally - if (last_samples) { - delete last_samples; - last_samples = NULL; - } - - if (last_gradients) { - delete last_gradients; - last_gradients = NULL; - } - - if (system_force) { - delete [] system_force; - system_force = NULL; - } + if (system_force) delete[] system_force; } /// Update the FE gradient, compute and apply biasing force -/// also output data to disk if needed int colvarbias_abf::update() { @@ -356,68 +316,79 @@ int colvarbias_abf::update() for (i = 0; i < num_variables(); i++) { bin[i] = samples->current_bin_scalar(i); } + + + // *********************************************************** + // ****** ABF Part I: update the FE gradient estimate ****** + // *********************************************************** + + if (cvm::proxy->total_forces_same_step()) { // e.g. in LAMMPS, total forces are current force_bin = bin; } - if (cvm::step_relative() > 0 || is_enabled(f_cvb_step_zero_data)) { + if (can_accumulate_data() && is_enabled(f_cvb_history_dependent)) { - if (update_bias) { -// if (b_adiabatic_reweighting) { -// // Update gradients non-locally based on conditional distribution of -// // fictitious variable TODO -// -// } else + if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { if (samples->index_ok(force_bin)) { // Only if requested and within bounds of the grid... - for (i = 0; i < num_variables(); i++) { - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary - update_system_force(i); - } - gradients->acc_force(force_bin, system_force); - if ( b_integrate ) { - pmf->update_div_neighbors(force_bin); - } - } - } + // get total forces (lagging by 1 timestep) from colvars + // and subtract previous ABF force if necessary + update_system_force(); - if ( z_gradients && update_bias ) { - for (i = 0; i < num_variables(); i++) { - z_bin[i] = z_samples->current_bin_scalar(i); + gradients->acc_force(force_bin, system_force); + if ( b_integrate ) { + pmf->update_div_neighbors(force_bin); + } } - if ( z_samples->index_ok(z_bin) ) { + + if ( z_gradients ) { for (i = 0; i < num_variables(); i++) { - // If we are outside the range of xi, the force has not been obtained above + z_bin[i] = z_samples->current_bin_scalar(i); + } + if ( z_samples->index_ok(z_bin) ) { + // If we are outside the range of z, the force has not been obtained above // the function is just an accessor, so cheap to call again anyway - update_system_force(i); + update_system_force(); + z_gradients->acc_force(z_bin, system_force); } - z_gradients->acc_force(z_bin, system_force); } - } - if ( b_integrate ) { if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { cvm::real err; - int iter = pmf->integrate(pabf_integrate_iterations, pabf_integrate_tol, err); - if ( iter == pabf_integrate_iterations ) { - cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(pabf_integrate_tol) - + " in " + cvm::to_str(pabf_integrate_iterations) + int iter = pmf->integrate(integrate_iterations, integrate_tol, err); + if ( iter == integrate_iterations ) { + cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol) + + " in " + cvm::to_str(integrate_iterations) + " steps. Residual error: " + cvm::to_str(err)); } - pmf->set_zero_minimum(); // TODO: do this only when necessary } } } - if (!cvm::proxy->total_forces_same_step()) { + if (!(cvm::proxy->total_forces_same_step())) { // e.g. in NAMD, total forces will be available for next timestep // hence we store the current colvar bin force_bin = bin; } + // Share data after force sample is collected for this time step + // shared_on can be true with shared_freq 0 if we are sharing via script + if (shared_on && shared_freq && + cvm::step_absolute() > shared_last_step && // time has passed since the last sharing timestep + // (avoid re-sharing at last and first ts of successive run statements) + cvm::step_absolute() % shared_freq == 0) { + // Share gradients and samples for shared ABF. + replica_share(); + } + + // ****************************************************************** + // ****** ABF Part II: calculate and apply the biasing force ****** + // ****************************************************************** + + // Reset biasing forces from previous timestep for (i = 0; i < num_variables(); i++) { colvar_forces[i].reset(); @@ -426,51 +397,20 @@ int colvarbias_abf::update() // Compute and apply the new bias, if applicable if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) { - cvm::real count = cvm::real(samples->value(bin)); - cvm::real fact = 1.0; + std::vector force(num_variables()); + calc_biasing_force(force); - // Factor that ensures smooth introduction of the force - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - - std::vector grad(num_variables()); - - if ( pabf_freq ) { - // In projected ABF, the force is the PMF gradient estimate - pmf->vector_gradient_finite_diff(bin, grad); - } else { - // Normal ABF - gradients->vector_value(bin, grad); - } - -// if ( b_adiabatic_reweighting) { -// // Average of force according to conditional distribution of fictitious variable -// // need freshly integrated PMF, gradient TODO -// } else - if ( fact != 0.0 ) { - if ( (num_variables() == 1) && colvars[0]->periodic_boundaries() ) { - // Enforce a zero-mean bias on periodic, 1D coordinates - // in other words: boundary condition is that the biasing potential is periodic - // This is enforced naturally if using integrated PMF - colvar_forces[0].real_value = fact * (grad[0] - gradients->average ()); - } else { - for (i = 0; i < num_variables(); i++) { - // subtracting the mean force (opposite of the FE gradient) means adding the gradient - colvar_forces[i].real_value = fact * grad[i]; - } - } - if (cap_force) { - for (i = 0; i < num_variables(); i++) { - if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) { - colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); - } - } - } + for (size_t i = 0; i < num_variables(); i++) { + colvar_forces[i].real_value = force[i]; } } + + // ********************************* + // ****** End of ABF proper ****** + // ********************************* + + // update the output prefix; TODO: move later to setup_output() function if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) { // This is the only bias computing PMFs @@ -479,19 +419,6 @@ int colvarbias_abf::update() output_prefix = cvm::output_prefix() + "." + this->name; } - if (shared_on && shared_last_step >= 0 && cvm::step_absolute() % shared_freq == 0) { - // Share gradients and samples for shared ABF. - replica_share(); - } - - // Prepare for the first sharing. - if (shared_last_step < 0) { - // Copy the current gradient and count values into last. - last_gradients->copy_grid(*gradients); - last_samples->copy_grid(*samples); - shared_last_step = cvm::step_absolute(); - cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".\n"); - } // update UI estimator every step if (b_UI_estimator) @@ -514,6 +441,86 @@ int colvarbias_abf::update() } + // **************************************** + // ****** Helper functions for ABF ****** + // **************************************** + + +int colvarbias_abf::update_system_force() +{ + size_t i; + // System force from atomic forces (or extended Lagrangian if applicable) + + for (i = 0; i < num_variables(); i++) { + if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) { + // this colvar is already subtracting the ABF force + system_force[i] = colvars[i]->total_force().real_value; + } else { + system_force[i] = colvars[i]->total_force().real_value + - colvar_forces[i].real_value; + } + } + return COLVARS_OK; +} + + +cvm::real colvarbias_abf::smoothing_factor(cvm::real weight) +{ + cvm::real fact = 1.0; + if ( weight < full_samples ) { + if ( weight < min_samples) { + fact = 0.0; + } else { + fact = (weight - min_samples) / cvm::real(full_samples - min_samples); + } + } + return fact; +} + + +int colvarbias_abf::calc_biasing_force(std::vector &force) +{ + size_t i; + + // Pick between different types of biasing force + if ( pabf_freq ) { + // In projected ABF, the force is the PMF gradient estimate + pmf->vector_gradient_finite_diff(bin, force); + // Calculate ramp factor that ensures smooth introduction of the force + const cvm::real count = samples->value(bin); + const cvm::real fact = smoothing_factor(count); + for (i = 0; i < num_variables(); i++) { + force[i] *= fact; + } + } else { + // Normal ABF or eABF: use accumulated gradient average + gradients->vector_value_smoothed(bin, &force[0], true); + if ( (num_variables() == 1) && gradients->periodic[0] ) { + // Enforce a zero-mean bias on periodic, 1D coordinates + // in other words: boundary condition is that the biasing potential is periodic + // Only plain ABF needs this + force[0] = force[0] - gradients->average(); + } + } + + if (cap_force) { + for (i = 0; i < num_variables(); i++) { + if ( force[i] * force[i] > max_force[i] * max_force[i] ) { + force[i] = (force[i] > 0 ? max_force[i] : -1.0 * max_force[i]); + } + } + } + + return COLVARS_OK; +} + + + // ************************************ + // ****** Shared ABF functions ****** + // ************************************ + + + int colvarbias_abf::replica_share() { colvarproxy *proxy = cvm::main()->proxy; @@ -527,53 +534,82 @@ int colvarbias_abf::replica_share() { cvm::error("Error: shared ABF: Tried to apply shared ABF before any sampling had occurred.\n"); return COLVARS_ERROR; } + shared_on = true; // If called by a script, inform the rest of the code that we're sharing, eg. CZAR // Share gradients for shared ABF. cvm::log("shared ABF: Sharing gradient and samples among replicas at step "+cvm::to_str(cvm::step_absolute()) ); + if (!local_samples) { + // We arrive here if sharing has just been enabled by a script + // in which case local arrays have not been initialized yet + local_samples.reset(new colvar_grid_count(colvars)); + local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); + local_pmf.reset(new integrate_potential(colvars, local_gradients)); + } + // Calculate the delta gradient and count for the local replica + last_gradients->delta_grid(*gradients); + // Add the delta gradient and count to the accumulated local data + local_gradients->add_grid(*last_gradients); + + last_samples->delta_grid(*samples); + local_samples->add_grid(*last_samples); + + // Count of data items. - size_t data_n = gradients->raw_data_num(); - size_t samp_start = data_n*sizeof(cvm::real); - size_t msg_total = data_n*sizeof(size_t) + samp_start; + size_t samples_n = samples->raw_data_num(); + size_t gradients_n = gradients->raw_data_num(); + + size_t samp_start = gradients_n * sizeof(cvm::real); + int msg_total = samples_n * sizeof(size_t) + samp_start; char* msg_data = new char[msg_total]; - if (proxy->replica_index() == 0) { + if (cvm::main()->proxy->replica_index() == 0) { int p; // Replica 0 collects the delta gradient and count from the others. for (p = 1; p < proxy->num_replicas(); p++) { // Receive the deltas. - proxy->replica_comm_recv(msg_data, msg_total, p); + if (proxy->replica_comm_recv(msg_data, msg_total, p) != msg_total) { + cvm::error("Error getting shared ABF data from replica."); + return COLVARS_ERROR; + } // Map the deltas from the others into the grids. + // Re-use last_gradients as temp array, erasing its contents each time last_gradients->raw_data_in((cvm::real*)(&msg_data[0])); - last_samples->raw_data_in((size_t*)(&msg_data[samp_start])); - // Combine the delta gradient and count of the other replicas // with Replica 0's current state (including its delta). - gradients->add_grid( *last_gradients ); - samples->add_grid( *last_samples ); + gradients->add_grid(*last_gradients); + + last_samples->raw_data_in((size_t*)(&msg_data[samp_start])); + samples->add_grid(*last_samples); } // Now we must send the combined gradient to the other replicas. gradients->raw_data_out((cvm::real*)(&msg_data[0])); samples->raw_data_out((size_t*)(&msg_data[samp_start])); + for (p = 1; p < proxy->num_replicas(); p++) { - proxy->replica_comm_send(msg_data, msg_total, p); + if (proxy->replica_comm_send(msg_data, msg_total, p) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } } } else { // All other replicas send their delta gradient and count. - // Calculate the delta gradient and count. - last_gradients->delta_grid(*gradients); - last_samples->delta_grid(*samples); - // Cast the raw char data to the gradient and samples. last_gradients->raw_data_out((cvm::real*)(&msg_data[0])); last_samples->raw_data_out((size_t*)(&msg_data[samp_start])); - proxy->replica_comm_send(msg_data, msg_total, 0); + if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } // We now receive the combined gradient from Replica 0. - proxy->replica_comm_recv(msg_data, msg_total, 0); + if (proxy->replica_comm_recv(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error getting shared ABF data from replica 0."); + return COLVARS_ERROR; + } // We sync to the combined gradient computed by Replica 0. gradients->raw_data_in((cvm::real*)(&msg_data[0])); samples->raw_data_in((size_t*)(&msg_data[samp_start])); @@ -590,18 +626,105 @@ int colvarbias_abf::replica_share() { last_samples->copy_grid(*samples); shared_last_step = cvm::step_absolute(); + cvm::log("RMSD btw. local and global ABF gradients: " + cvm::to_str(gradients->grid_rmsd(*local_gradients))); + if (b_integrate) { - // Update divergence to account for newly shared gradients + cvm::real err; + + // Update whole divergence field to account for newly shared gradients pmf->set_div(); + pmf->integrate(integrate_iterations, integrate_tol, err); + pmf->set_zero_minimum(); + local_pmf->set_div(); + local_pmf->integrate(integrate_iterations, integrate_tol, err); + local_pmf->set_zero_minimum(); + cvm::log("RMSD btw. local and global ABF FES: " + cvm::to_str(pmf->grid_rmsd(*local_pmf))); } return COLVARS_OK; } +int colvarbias_abf::replica_share_CZAR() { + colvarproxy *proxy = cvm::main()->proxy; + + cvm::log("shared eABF: Gathering CZAR gradient and samples from replicas at step "+cvm::to_str(cvm::step_absolute()) ); + + // Count of data items. + size_t samples_n = z_samples->raw_data_num(); + size_t gradients_n = z_gradients->raw_data_num(); + + size_t samp_start = gradients_n*sizeof(cvm::real); + int msg_total = samples_n*sizeof(size_t) + samp_start; + char* msg_data = new char[msg_total]; + + if (cvm::main()->proxy->replica_index() == 0) { + if (!global_z_samples) { + // We arrive here if sharing has just been enabled by a script + // Allocate grids for collective data, on replica 0 only + // overriding CZAR grids that are equal to local ones by default + global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); + } + + // Start with data from replica 0 + global_z_gradients->copy_grid(*z_gradients); + global_z_samples->copy_grid(*z_samples); + + int p; + // Replica 0 collects the gradient and count from the others. + for (p = 1; p < proxy->num_replicas(); p++) { + if (proxy->replica_comm_recv(msg_data, msg_total, p) != msg_total) { + cvm::error("Error getting shared ABF data from replica."); + return COLVARS_ERROR; + } + + // Map the deltas from the others into the grids. + // Re-use z_gradients_in, erasing its contents each time + z_gradients_in->raw_data_in((cvm::real*)(&msg_data[0])); + z_samples_in->raw_data_in((size_t*)(&msg_data[samp_start])); + + // Combine the new gradient and count of the other replicas + // with Replica 0's current state + global_z_gradients->add_grid(*z_gradients_in); + global_z_samples->add_grid(*z_samples_in); + } + } else { + // All other replicas send their current z gradient and z count. + z_gradients->raw_data_out((cvm::real*)(&msg_data[0])); + z_samples->raw_data_out((size_t*)(&msg_data[samp_start])); + if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } + } + + // Without a barrier it's possible that one replica starts + // share 2 when other replicas haven't finished share 1. + proxy->replica_comm_barrier(); + // Done syncing the replicas. + delete[] msg_data; + + return COLVARS_OK; +} + + + // ***************************** + // ****** I/O functions ****** + // ***************************** + + +size_t colvarbias_abf::replica_share_freq() const +{ + return shared_freq; +} + + template int colvarbias_abf::write_grid_to_file(T const *grid, std::string const &filename, bool close) { - std::ostream &os = cvm::proxy->output_stream(filename); + std::ostream &os = cvm::proxy->output_stream(filename, "multicolumn grid file"); if (!os) { return cvm::error("Error opening file " + filename + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR); } @@ -619,7 +742,7 @@ template int colvarbias_abf::write_grid_to_file(T const *grid, // (could be implemented as multiple dx files) if (num_variables() > 2 && close) { std::string dx = filename + ".dx"; - std::ostream &dx_os = cvm::proxy->output_stream(dx); + std::ostream &dx_os = cvm::proxy->output_stream(dx, "OpenDX grid file"); if (!dx_os) { return cvm::error("Error opening file " + dx + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR); } @@ -637,45 +760,77 @@ template int colvarbias_abf::write_grid_to_file(T const *grid, } -void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close) +void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close, bool local) { colvarproxy *proxy = cvm::main()->proxy; - write_grid_to_file(samples, prefix + ".count", close); - write_grid_to_file(gradients, prefix + ".grad", close); + // The following are local aliases for the class' unique pointers + colvar_grid_count *samples_out, *z_samples_out; + colvar_grid_gradient *gradients_out, *z_gradients_out, *czar_gradients_out; + integrate_potential *pmf_out, *czar_pmf_out; + + // In shared ABF, write grids containing local data only if requested + if (local) { + samples_out = local_samples.get(); + gradients_out = local_gradients.get(); + pmf_out = local_pmf.get(); + // Update the divergence before integrating the local PMF below + // only needs to happen here, just before output + local_pmf->set_div(); + z_samples_out = z_samples.get(); + z_gradients_out = z_gradients.get(); + czar_gradients_out = czar_gradients.get(); + czar_pmf_out = czar_pmf.get(); + } else { + samples_out = samples.get(); + gradients_out = gradients.get(); + pmf_out = pmf.get(); + // Note: outside of shared ABF, "global" CZAR grids are just the local ones + z_samples_out = global_z_samples.get(); + z_gradients_out = global_z_gradients.get(); + czar_gradients_out = global_czar_gradients.get(); + czar_pmf_out = global_czar_pmf.get(); + } + + write_grid_to_file(samples_out, prefix + ".count", close); + write_grid_to_file(gradients_out, prefix + ".grad", close); if (b_integrate) { // Do numerical integration (to high precision) and output a PMF cvm::real err; - pmf->integrate(integrate_iterations, integrate_tol, err); - pmf->set_zero_minimum(); - write_grid_to_file(pmf, prefix + ".pmf", close); + // Divergence has already been updated on the fly for the global PMF (member data 'pmf') + pmf_out->integrate(integrate_iterations, integrate_tol, err); + pmf_out->set_zero_minimum(); + write_grid_to_file(pmf_out, prefix + ".pmf", close); } if (b_CZAR_estimator) { // Write eABF CZAR-related quantities - write_grid_to_file(z_samples, prefix + ".zcount", close); + write_grid_to_file(z_samples_out, prefix + ".zcount", close); if (b_czar_window_file) { - write_grid_to_file(z_gradients, prefix + ".zgrad", close); + write_grid_to_file(z_gradients_out, prefix + ".zgrad", close); } - // Calculate CZAR estimator of gradients - for (std::vector ix = czar_gradients->new_index(); - czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { - for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { - czar_gradients->set_value(ix, z_gradients->value_output(ix, n) - - proxy->target_temperature() * proxy->boltzmann() * z_samples->log_gradient_finite_diff(ix, n), n); + // Update the CZAR estimator of gradients, except at step 0 + // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF) + if (cvm::step_relative() > 0) { + for (std::vector iz_bin = czar_gradients_out->new_index(); + czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) { + for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) { + czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n) + - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n), n); + } } } - write_grid_to_file(czar_gradients, prefix + ".czar.grad", close); + write_grid_to_file(czar_gradients_out, prefix + ".czar.grad", close); if (b_integrate) { // Do numerical integration (to high precision) and output a PMF cvm::real err; - czar_pmf->set_div(); - czar_pmf->integrate(integrate_iterations, integrate_tol, err); - czar_pmf->set_zero_minimum(); - write_grid_to_file(czar_pmf, prefix + ".czar.pmf", close); + czar_pmf_out->set_div(); + czar_pmf_out->integrate(integrate_iterations, integrate_tol, err); + czar_pmf_out->set_zero_minimum(); + write_grid_to_file(czar_pmf_out, prefix + ".czar.pmf", close); } } return; @@ -685,80 +840,98 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo // For Tcl implementation of selection rules. /// Give the total number of bins for a given bias. int colvarbias_abf::bin_num() { - return samples->number_of_points(0); + return samples->number_of_points(); } + /// Calculate the bin index for a given bias. int colvarbias_abf::current_bin() { - return samples->current_bin_scalar(0); + return samples->current_bin_flat_bound(); } + /// Give the count at a given bin index. int colvarbias_abf::bin_count(int bin_index) { if (bin_index < 0 || bin_index >= bin_num()) { cvm::error("Error: Tried to get bin count from invalid bin index "+cvm::to_str(bin_index)); return -1; } - std::vector ix(1,(int)bin_index); - return samples->value(ix); + return int(samples->get_value(bin_index)); } +// Return the average number of samples in a given "radius" around current bin +int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) { + return samples->local_sample_count(radius); +} int colvarbias_abf::read_gradients_samples() { - int error_code = COLVARS_OK; + int err = COLVARS_OK; + // Reading the CZAR gradients is necessary for joining strata in stratified eABF + std::unique_ptr czar_gradients_in; - std::string samples_in_name, gradients_in_name, z_samples_in_name, z_gradients_in_name; + if (b_CZAR_estimator) { + // CZAR gradients are usually computed as needed from z-gradients and z_samples + // Therefore the czar_gradients grid is not linked to a sampling grid + // Here we define a temporary czar_gradients grid linked to z_samples, + // to correctly average input gradients if overlapping + czar_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples)); + } for ( size_t i = 0; i < input_prefix.size(); i++ ) { - samples_in_name = input_prefix[i] + ".count"; - gradients_in_name = input_prefix[i] + ".grad"; - z_samples_in_name = input_prefix[i] + ".zcount"; - z_gradients_in_name = input_prefix[i] + ".zgrad"; + std::string prefix = input_prefix[i]; + // For user-provided files, the per-bias naming scheme may not apply - cvm::log("Reading sample count from " + samples_in_name + - " and gradient from " + gradients_in_name); - - error_code |= samples->read_multicol(samples_in_name, - "ABF samples file", - true); - - error_code |= gradients->read_multicol(gradients_in_name, - "ABF gradient file", - true); + err |= samples->read_multicol(prefix + ".count", "ABF samples file", true); + err |= gradients->read_multicol(prefix + ".grad", "ABF gradient file", true); + if (shared_on) { + last_gradients->copy_grid(*gradients); + last_samples->copy_grid(*samples); + } if (b_CZAR_estimator) { // Read eABF z-averaged data for CZAR - cvm::log("Reading z-histogram from " + z_samples_in_name + " and z-gradient from " + z_gradients_in_name); - error_code |= z_samples->read_multicol(z_samples_in_name, - "eABF z-histogram file", - true); - error_code |= z_gradients->read_multicol(z_gradients_in_name, - "eABF z-gradient file", - true); + err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true); + err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true); + err |= czar_gradients_in->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true); } } - return error_code; + if (b_CZAR_estimator) { + // Now copy real CZAR gradients (divided by total count) to the final grid + for (std::vector ix = czar_gradients->new_index(); + czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { + for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { + czar_gradients->set_value(ix, czar_gradients_in->value_output(ix, n), n); + } + } + } + return err; } -std::ostream & colvarbias_abf::write_state_data(std::ostream& os) +template OST & colvarbias_abf::write_state_data_template_(OST &os) { - std::ios::fmtflags flags(os.flags()); + auto flags = os.flags(); os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format - os << "\nsamples\n"; - samples->write_raw(os, 8); - os.flags(flags); - os << "\ngradient\n"; + write_state_data_key(os, "samples"); + samples->write_raw(os, 8); + + write_state_data_key(os, "gradient"); gradients->write_raw(os, 8); + if (shared_on) { + write_state_data_key(os, "local_samples"); + local_samples->write_raw(os, 8); + write_state_data_key(os, "local_gradient"); + local_gradients->write_raw(os, 8); + } + if (b_CZAR_estimator) { os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format - os << "\nz_samples\n"; + write_state_data_key(os, "z_samples"); z_samples->write_raw(os, 8); - os.flags(flags); - os << "\nz_gradient\n"; + write_state_data_key(os, "z_gradient"); z_gradients->write_raw(os, 8); } @@ -767,7 +940,19 @@ std::ostream & colvarbias_abf::write_state_data(std::ostream& os) } -std::istream & colvarbias_abf::read_state_data(std::istream& is) +std::ostream & colvarbias_abf::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream & colvarbias_abf::write_state_data(cvm::memory_stream& os) +{ + return write_state_data_template_(os); +} + + +template IST &colvarbias_abf::read_state_data_template_(IST &is) { if ( input_prefix.size() > 0 ) { cvm::error("ERROR: cannot provide both inputPrefix and a colvars state file.\n", COLVARS_INPUT_ERROR); @@ -791,6 +976,21 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) pmf->set_div(); } + if (shared_on) { + if (! read_state_data_key(is, "local_samples")) { + return is; + } + if (! local_samples->read_raw(is)) { + return is; + } + if (! read_state_data_key(is, "local_gradient")) { + return is; + } + if (! local_gradients->read_raw(is)) { + return is; + } + } + if (b_CZAR_estimator) { if (! read_state_data_key(is, "z_samples")) { @@ -808,29 +1008,64 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) } } + // Last samples / gradients must be updated after restart + // reproducing the state after the last sharing step of previous run + if (shared_on) { + last_gradients->copy_grid(*gradients); + last_samples->copy_grid(*samples); + shared_last_step = cvm::step_absolute(); + } + return is; } +std::istream & colvarbias_abf::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream & colvarbias_abf::read_state_data(cvm::memory_stream& is) +{ + return read_state_data_template_(is); +} + + int colvarbias_abf::write_output_files() { if (cvm::debug()) { cvm::log("ABF bias trying to write gradients and samples to disk"); } - if (shared_on && cvm::main()->proxy->replica_index() > 0 - && ! (b_CZAR_estimator || b_UI_estimator) ) { - // No need to report the same data as replica 0, let it do the I/O job - // except if using an eABF FE estimator - return COLVARS_OK; + // In shared eABF/CZAR, the communication routine needs to run on all ranks + if (shared_on) { + if (b_CZAR_estimator) replica_share_CZAR(); } - write_gradients_samples(output_prefix); - if (b_history_files) { - if ((cvm::step_absolute() % history_freq) == 0) { - write_gradients_samples(output_prefix + ".hist", false); + // In shared setting, output local data for all replicas + if (shared_on) { + // Write local data on all replicas + write_gradients_samples(output_prefix, true, true); + + if (cvm::main()->proxy->replica_index() > 0) { + // No need to report the same data as replica 0, let it do the I/O job + return COLVARS_OK; } } + // In shared ABF, only replica 0 reaches this + // filename prefix for master replica + // used in mwABF to distinguish local from complete data + std::string master_prefix = (shared_on ? output_prefix + ".all" : output_prefix); + write_gradients_samples(master_prefix); + + if ((history_freq > 0) && + (!shared_on || cvm::main()->proxy->replica_index() == 0) && // if shared, only on replica 0 + (cvm::step_absolute() % history_freq == 0) && // at requested frequency + (cvm::step_absolute() != history_last_step)) { // not twice the same timestep + write_gradients_samples(master_prefix + ".hist", false); + history_last_step = cvm::step_absolute(); + } if (b_UI_estimator) { eabf_UI.calc_pmf(); @@ -848,14 +1083,13 @@ int colvarbias_abf::calc_energy(std::vector const *values) if (num_variables() > 1 || values != NULL) { // Use simple estimate: neglect effect of fullSamples, // return value at center of bin - if (pmf != NULL) { - std::vector const curr_bin = values ? + if (pmf) { + std::vector curr_bin = values ? pmf->get_colvars_index(*values) : pmf->get_colvars_index(); - - if (pmf->index_ok(curr_bin)) { - bias_energy = pmf->value(curr_bin); - } + pmf->set_zero_minimum(); + pmf->wrap_to_edge(curr_bin, curr_bin); // Closest edge if outside of grid + bias_energy = pmf->value(curr_bin); } return COLVARS_OK; } @@ -870,28 +1104,14 @@ int colvarbias_abf::calc_energy(std::vector const *values) cvm::real sum = 0.0; for (int i = 0; i < home; i++) { std::vector ix(1,i); - - // Include the full_samples factor if necessary. - unsigned int count = samples->value(ix); - cvm::real fact = 1.0; - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - if (count > 0) sum += fact*gradients->value(ix)/count*gradients->widths[0]; + // Include the smoothing factor if necessary. + sum += gradients->value_output_smoothed(ix, true) * gradients->widths[0]; } // Integrate the gradient up to the current position in the home interval, a fractional portion of a bin. std::vector ix(1,home); cvm::real frac = gradients->current_bin_scalar_fraction(0); - unsigned int count = samples->value(ix); - cvm::real fact = 1.0; - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - if (count > 0) - sum += fact*gradients->value(ix)/count*gradients->widths[0]*frac; + sum += gradients->value_output_smoothed(ix, true) * gradients->widths[0] * frac; // The applied potential is the negative integral of force samples. bias_energy = -sum; diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index f5d5bd267f..4426a8a3f4 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -14,13 +14,14 @@ #include #include #include +#include #include "colvarproxy.h" #include "colvarbias.h" #include "colvargrid.h" #include "colvar_UIestimator.h" -typedef cvm::real* gradient_t; +typedef cvm::real *gradient_t; /// ABF bias @@ -31,17 +32,14 @@ public: /// Constructor for ABF bias colvarbias_abf(char const *key); /// Initializer for ABF bias - virtual int init(std::string const &conf); + int init(std::string const &conf) override; /// Default destructor for ABF bias - virtual ~colvarbias_abf(); + ~colvarbias_abf() override; /// Per-timestep update of ABF bias - virtual int update(); + int update() override; private: - /// Filename prefix for human-readable gradient/sample count output - std::string output_prefix; - /// Base filename(s) for reading previous gradient data (replaces data from restart file) std::vector input_prefix; @@ -57,8 +55,8 @@ private: size_t full_samples; /// Number of samples per bin before applying a scaled-down biasing force size_t min_samples; - /// Write combined files with a history of all output data? - bool b_history_files; + /// Latest absolute time step at which history files were written + cvm::step_number history_last_step; /// Write CZAR output file for stratified eABF (.zgrad) bool b_czar_window_file; /// Number of timesteps between recording data in history files (if non-zero) @@ -99,75 +97,104 @@ private: gradient_t system_force; /// n-dim grid of free energy gradients - colvar_grid_gradient *gradients; + std::shared_ptr gradients; /// n-dim grid of number of samples - colvar_grid_count *samples; + std::shared_ptr samples; /// n-dim grid of pmf (dimension 1 to 3) - integrate_potential *pmf; + std::shared_ptr pmf; /// n-dim grid: average force on "real" coordinate for eABF z-based estimator - colvar_grid_gradient *z_gradients; + std::shared_ptr z_gradients; /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator - colvar_grid_count *z_samples; - /// n-dim grid containing CZAR estimator of "real" free energy gradients - colvar_grid_gradient *czar_gradients; + std::shared_ptr z_samples; + /// n-dim grid containing CZAR estimatr of "real" free energy gradients + std::shared_ptr czar_gradients; /// n-dim grid of CZAR pmf (dimension 1 to 3) - integrate_potential *czar_pmf; + std::shared_ptr czar_pmf; - inline int update_system_force(size_t i) - { - if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) { - // this colvar is already subtracting the ABF force - system_force[i] = colvars[i]->total_force().real_value; - } else { - system_force[i] = colvars[i]->total_force().real_value - - colvar_forces[i].real_value; - // If hideJacobian is active then total_force has an extra term of -fj - // which is the Jacobian-compensating force at the colvar level - } - if (cvm::debug()) - cvm::log("ABF System force calc: cv " + cvm::to_str(i) + - " fs " + cvm::to_str(system_force[i]) + - " = ft " + cvm::to_str(colvars[i]->total_force().real_value) + - " - fa " + cvm::to_str(colvar_forces[i].real_value)); - return COLVARS_OK; - } + /// Calculate system force for all colvars + int update_system_force(); + + /// Calulate the biasing force for the current bin + int calc_biasing_force(std::vector &force); + + /// Calulate the smoothing factor to apply to biasing forces for given local count + cvm::real smoothing_factor(cvm::real weight); // shared ABF bool shared_on; size_t shared_freq; cvm::step_number shared_last_step; - // Share between replicas -- may be called independently of update - virtual int replica_share(); - // Store the last set for shared ABF - colvar_grid_gradient *last_gradients; - colvar_grid_count *last_samples; + // Share between replicas -- may be called independently of update + int replica_share() override; + + // Share data needed for CZAR between replicas - called before output only + int replica_share_CZAR(); + + /// Report the frequency at which this bias needs to communicate with replicas + size_t replica_share_freq() const override; + + // Data just after the last share (start of cycle) in shared ABF + std::unique_ptr last_gradients; + std::shared_ptr last_samples; + // eABF/CZAR local data last shared + std::unique_ptr z_gradients_in; + std::shared_ptr z_samples_in; + // ABF data from local replica only in shared ABF + std::shared_ptr local_gradients; + std::shared_ptr local_samples; + std::unique_ptr local_pmf; + // eABF/CZAR data collected from all replicas in shared eABF on replica 0 + // if non-shared, aliases of regular CZAR grids, for output purposes + std::shared_ptr global_z_gradients; + std::shared_ptr global_z_samples; + std::shared_ptr global_czar_gradients; + std::shared_ptr global_czar_pmf; + // For Tcl implementation of selection rules. /// Give the total number of bins for a given bias. - virtual int bin_num(); + int bin_num() override; /// Calculate the bin index for a given bias. - virtual int current_bin(); + int current_bin() override; //// Give the count at a given bin index. - virtual int bin_count(int bin_index); + int bin_count(int bin_index) override; + /// Return the average number of samples in a given "radius" around current bin + int local_sample_count(int radius) override; /// Write human-readable FE gradients and sample count, and DX file in dim > 2 - void write_gradients_samples(const std::string &prefix, bool close = true); + /// \param local write grids contining replica-local data in shared ABF + void write_gradients_samples(const std::string &prefix, bool close = true, bool local = false); /// Read human-readable FE gradients and sample count (if not using restart) int read_gradients_samples(); - /// Template used in write_gradient_samples() + /// Shorthand template used in write_gradient_samples() template int write_grid_to_file(T const *grid, std::string const &name, bool close); - virtual std::istream& read_state_data(std::istream&); - virtual std::ostream& write_state_data(std::ostream&); - virtual int write_output_files(); +private: + + /// Generic stream writing function (formatted and not) + template OST &write_state_data_template_(OST &os); + + /// Generic stream readingx function (formatted and not) + template IST &read_state_data_template_(IST &is); + +public: + + std::ostream &write_state_data(std::ostream &os) override; + + cvm::memory_stream &write_state_data(cvm::memory_stream &os) override; + + std::istream &read_state_data(std::istream &is) override; + + cvm::memory_stream &read_state_data(cvm::memory_stream &is) override; + + int write_output_files() override; /// Calculate the bias energy for 1D ABF - virtual int calc_energy(std::vector const *values); + int calc_energy(std::vector const *values) override; }; - #endif diff --git a/lib/colvars/colvarbias_abmd.cpp b/lib/colvars/colvarbias_abmd.cpp new file mode 100644 index 0000000000..4825c73be4 --- /dev/null +++ b/lib/colvars/colvarbias_abmd.cpp @@ -0,0 +1,136 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include "colvarbias_abmd.h" +#include "colvarproxy.h" +#include + + +colvarbias_abmd::colvarbias_abmd(char const *key) + : colvarbias(key), + colvarbias_ti(key) +{ +} + + +int colvarbias_abmd::init(std::string const &conf) +{ + cvm::main()->cite_feature("ABMD bias"); + + int err = colvarbias::init(conf); + err |= colvarbias_ti::init(conf); + if (err != COLVARS_OK) return err; + + enable(f_cvb_apply_force); + + if (num_variables() != 1) { + return cvm::error("ABMD requires exactly one collective variable.\n", COLVARS_INPUT_ERROR); + } + + if ( ! (variables(0))->is_enabled(f_cv_scalar) ) { + return cvm::error("ABMD colvar must be scalar.\n", COLVARS_INPUT_ERROR); + } + + get_keyval(conf, "forceConstant", k); + get_keyval(conf, "decreasing", decreasing, decreasing); + get_keyval(conf, "stoppingValue", stopping_val); + + return COLVARS_OK; +} + + +int colvarbias_abmd::update() +{ + if (!cvm::main()->proxy->simulation_running()) { + return COLVARS_OK; + } + + colvar const *cv = variables(0); + cvm::real const val = cv->value().real_value; + + if (!ref_initialized) { + ref_val = val; + ref_initialized = true; + } + + // Compute sign factor to unify increasing and decreasing cases below + // less conditionals, more arithmetic + cvm::real const sign = decreasing ? -1. : 1.; + cvm::real const diff = (val - ref_val) * sign; + + if ( diff > 0. ) { + colvar_forces[0] = 0.; + bias_energy = 0.; + if ( (ref_val-stopping_val) * sign <= 0. ) ref_val = val; + } else { + colvar_forces[0] = - sign * k * diff; + bias_energy = 0.5 * k * diff * diff;; + } + return COLVARS_OK; +} + + +std::string const colvarbias_abmd::get_state_params() const +{ + std::ostringstream os; + os.setf(std::ios::scientific, std::ios::floatfield); + + os << " refValue " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) + << ref_val << "\n"; + os << " stoppingValue " << stopping_val << "\n"; + os << " forceConstant " << k << "\n"; + os << " decreasing " << (decreasing ? "on" : "off") << "\n"; + + return (colvarbias::get_state_params() + os.str()); +} + + +int colvarbias_abmd::set_state_params(std::string const &conf) +{ + int error_code = colvarbias::set_state_params(conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + + get_keyval(conf, "refValue", ref_val, ref_val, + colvarparse::parse_restart | colvarparse::parse_required); + ref_initialized = true; + + get_keyval(conf, "forceConstant", k, k, + colvarparse::parse_restart | colvarparse::parse_required); + get_keyval(conf, "decreasing", decreasing, decreasing, + colvarparse::parse_restart | colvarparse::parse_required); + get_keyval(conf, "stoppingValue", stopping_val, stopping_val, + colvarparse::parse_restart | colvarparse::parse_required); + + return COLVARS_OK; +} + + +std::ostream & colvarbias_abmd::write_traj_label(std::ostream &os) +{ + size_t const this_cv_width = (variables(0)->value()).output_width(cvm::cv_width); + os << " ref_" + << cvm::wrap_string(variables(0)->name, this_cv_width-4); + + return os; +} + + +std::ostream & colvarbias_abmd::write_traj(std::ostream &os) +{ + os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << ref_val; + + return os; +} diff --git a/lib/colvars/colvarbias_abmd.h b/lib/colvars/colvarbias_abmd.h new file mode 100644 index 0000000000..96278c2de8 --- /dev/null +++ b/lib/colvars/colvarbias_abmd.h @@ -0,0 +1,49 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef COLVARBIAS_ABMD_H +#define COLVARBIAS_ABMD_H + +#include "colvarbias_restraint.h" + + +/// \brief Adiabatic Bias MD +class colvarbias_abmd + : public colvarbias_ti +{ +public: + + colvarbias_abmd(char const *key); + virtual int init(std::string const &conf); + virtual int update(); + virtual std::string const get_state_params() const; + virtual int set_state_params(std::string const &conf); + virtual std::ostream & write_traj_label(std::ostream &os); + virtual std::ostream & write_traj(std::ostream &os); + +protected: + + /// \brief Location of the moving wall + cvm::real ref_val = 0.; + + /// \brief Has ref_val already been set? + bool ref_initialized = false; + + /// \brief Value of the reference where it stops moving + cvm::real stopping_val = 0.; + + /// \brief Is the target moving down? + bool decreasing = false; + + /// \brief Restraint force constant + cvm::real k = 0.; +}; + + +#endif diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index b432659bf4..5b664b8c0b 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -9,7 +9,6 @@ #include #include -#include #include "colvarmodule.h" #include "colvarproxy.h" @@ -40,7 +39,10 @@ colvarbias_alb::colvarbias_alb(char const *key) int colvarbias_alb::init(std::string const &conf) { colvarproxy *proxy = cvm::main()->proxy; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("ALB colvar bias implementation"); enable(f_cvb_scalar_variables); diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 84f1a5bdee..98de275304 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -7,10 +7,13 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvar.h" #include "colvarbias_histogram.h" +#include "colvars_memstream.h" colvarbias_histogram::colvarbias_histogram(char const *key) @@ -23,7 +26,10 @@ colvarbias_histogram::colvarbias_histogram(char const *key) int colvarbias_histogram::init(std::string const &conf) { - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("Histogram colvar bias implementation"); enable(f_cvb_scalar_variables); @@ -125,22 +131,6 @@ int colvarbias_histogram::update() // assign a valid bin size bin.assign(num_variables(), 0); - if (out_name.size() == 0) { - // At the first timestep, we need to assign out_name since - // output_prefix is unset during the constructor - if (cvm::step_relative() == 0) { - out_name = cvm::output_prefix() + "." + this->name + ".dat"; - cvm::log("Histogram " + this->name + " will be written to file \"" + out_name + "\"\n"); - } - } - - if (out_name_dx.size() == 0) { - if (cvm::step_relative() == 0) { - out_name_dx = cvm::output_prefix() + "." + this->name + ".dx"; - cvm::log("Histogram " + this->name + " will be written to file \"" + out_name_dx + "\"\n"); - } - } - if (colvar_array_size == 0) { // update indices for scalar values size_t i; @@ -181,6 +171,16 @@ int colvarbias_histogram::write_output_files() int error_code = COLVARS_OK; + // Set default filenames, if none have been provided + if (!cvm::output_prefix().empty()) { + if (out_name.empty()) { + out_name = cvm::output_prefix() + "." + this->name + ".dat"; + } + if (out_name_dx.empty()) { + out_name_dx = cvm::output_prefix() + "." + this->name + ".dx"; + } + } + if (out_name.size() && out_name != "none") { cvm::log("Writing the histogram file \""+out_name+"\".\n"); error_code |= grid->write_multicol(out_name, "histogram output file"); @@ -197,13 +197,18 @@ int colvarbias_histogram::write_output_files() std::istream & colvarbias_histogram::read_state_data(std::istream& is) { - if (! read_state_data_key(is, "grid")) { - return is; - } - if (! grid->read_raw(is)) { - return is; + if (read_state_data_key(is, "grid")) { + grid->read_raw(is); } + return is; +} + +cvm::memory_stream & colvarbias_histogram::read_state_data(cvm::memory_stream& is) +{ + if (read_state_data_key(is, "grid")) { + grid->read_raw(is); + } return is; } @@ -212,8 +217,16 @@ std::ostream & colvarbias_histogram::write_state_data(std::ostream& os) { std::ios::fmtflags flags(os.flags()); os.setf(std::ios::fmtflags(0), std::ios::floatfield); - os << "grid\n"; + write_state_data_key(os, "grid"); grid->write_raw(os, 8); os.flags(flags); return os; } + + +cvm::memory_stream & colvarbias_histogram::write_state_data(cvm::memory_stream& os) +{ + write_state_data_key(os, "grid"); + grid->write_raw(os); + return os; +} diff --git a/lib/colvars/colvarbias_histogram.h b/lib/colvars/colvarbias_histogram.h index 6044fa189e..2c6ee84d1f 100644 --- a/lib/colvars/colvarbias_histogram.h +++ b/lib/colvars/colvarbias_histogram.h @@ -24,11 +24,16 @@ class colvarbias_histogram : public colvarbias { public: colvarbias_histogram(char const *key); - ~colvarbias_histogram(); + virtual ~colvarbias_histogram(); virtual int init(std::string const &conf); virtual int update(); virtual int write_output_files(); + virtual std::ostream & write_state_data(std::ostream &os); + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os); + virtual std::istream & read_state_data(std::istream &is); + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is); + protected: /// n-dim histogram @@ -40,9 +45,6 @@ protected: size_t colvar_array_size; /// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram std::vector weights; - - virtual std::istream & read_state_data(std::istream &is); - virtual std::ostream & write_state_data(std::ostream &os); }; #endif diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.cpp b/lib/colvars/colvarbias_histogram_reweight_amd.cpp index 85f1bde35c..de2f6d9b8a 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.cpp +++ b/lib/colvars/colvarbias_histogram_reweight_amd.cpp @@ -9,6 +9,7 @@ #include "colvarbias_histogram_reweight_amd.h" #include "colvarproxy.h" +#include "colvars_memstream.h" colvarbias_reweightaMD::colvarbias_reweightaMD(char const *key) : colvarbias_histogram(key), grid_count(NULL), grid_dV(NULL), @@ -343,23 +344,37 @@ void colvarbias_reweightaMD::compute_cumulant_expansion_factor( } } -std::ostream & colvarbias_reweightaMD::write_state_data(std::ostream& os) + +template OST & colvarbias_reweightaMD::write_state_data_template_(OST& os) { std::ios::fmtflags flags(os.flags()); os.setf(std::ios::fmtflags(0), std::ios::floatfield); - os << "grid\n"; + write_state_data_key(os, "grid"); grid->write_raw(os, 8); - os << "grid_count\n"; + write_state_data_key(os, "grid_count"); grid_count->write_raw(os, 8); - os << "grid_dV\n"; + write_state_data_key(os, "grid_dV"); grid_dV->write_raw(os, 8); - os << "grid_dV_square\n"; + write_state_data_key(os, "grid_dV_square"); grid_dV_square->write_raw(os, 8); os.flags(flags); return os; } -std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) + +std::ostream & colvarbias_reweightaMD::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream & colvarbias_reweightaMD::write_state_data(cvm::memory_stream& os) +{ + return write_state_data_template_(os); +} + + +template IST & colvarbias_reweightaMD::read_state_data_template_(IST& is) { if (! read_state_data_key(is, "grid")) { return is; @@ -387,3 +402,15 @@ std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) } return is; } + + +std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream & colvarbias_reweightaMD::read_state_data(cvm::memory_stream& is) +{ + return read_state_data_template_(is); +} diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.h b/lib/colvars/colvarbias_histogram_reweight_amd.h index f126738305..43759b3bde 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.h +++ b/lib/colvars/colvarbias_histogram_reweight_amd.h @@ -18,15 +18,9 @@ class colvarbias_reweightaMD : public colvarbias_histogram { public: colvarbias_reweightaMD(char const *key); virtual ~colvarbias_reweightaMD(); -#if (__cplusplus >= 201103L) virtual int init(std::string const &conf) override; virtual int update() override; virtual int write_output_files() override; -#else - virtual int init(std::string const &conf); - virtual int update(); - virtual int write_output_files(); -#endif /// @brief convert histogram to PMF by taking logarithm and multiplying /// it with -1/beta @@ -85,14 +79,15 @@ protected: /// Write gradients of the PMF? bool b_write_gradients; + template OST & write_state_data_template_(OST& os); + template IST & read_state_data_template_(IST& is); + /// save and restore -#if (__cplusplus >= 201103L) virtual std::istream & read_state_data(std::istream &is) override; + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is) override; virtual std::ostream & write_state_data(std::ostream &os) override; -#else - virtual std::istream & read_state_data(std::istream &is); - virtual std::ostream & write_state_data(std::ostream &os); -#endif + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os) override; + private: /// temporary grids for evaluating PMFs colvar_grid_scalar *pmf_grid_exp_avg; diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 90497bf150..905cd17883 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -7,29 +7,33 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include #include #include #include -// used to set the absolute path of a replica file +// Define function to get the absolute path of a replica file #if defined(_WIN32) && !defined(__CYGWIN__) #include -#define CHDIR ::_chdir -#define GETCWD ::_getcwd +#define GETCWD(BUF, SIZE) ::_getcwd(BUF, SIZE) #define PATHSEP "\\" #else #include -#define CHDIR ::chdir -#define GETCWD ::getcwd +#define GETCWD(BUF, SIZE) ::getcwd(BUF, SIZE) #define PATHSEP "/" #endif +#ifdef __cpp_lib_filesystem +// When std::filesystem is available, use it +#include +#undef GETCWD +#define GETCWD(BUF, SIZE) (std::filesystem::current_path().string().c_str()) +#endif + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvar.h" #include "colvarbias_meta.h" +#include "colvars_memstream.h" colvarbias_meta::colvarbias_meta(char const *key) @@ -58,7 +62,6 @@ colvarbias_meta::colvarbias_meta(char const *key) ebmeta_equil_steps = 0L; - replica_update_freq = 0; replica_id.clear(); } @@ -392,11 +395,8 @@ colvarbias_meta::add_hill(colvarbias_meta::hill const &h) // output to trajectory (if specified) if (b_hills_traj) { - // Open trajectory file or access the one already open - std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); - hills_traj_os << (hills.back()).output_traj(); - cvm::proxy->flush_output_stream(hills_traj_file_name()); + // Save the current hill to a buffer for further traj output + hills_traj_os_buf << (hills.back()).output_traj(); } has_data = true; @@ -427,13 +427,10 @@ colvarbias_meta::delete_hill(hill_iter &h) } if (b_hills_traj) { - // output to the trajectory - std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); - hills_traj_os << "# DELETED this hill: " - << (hills.back()).output_traj() - << "\n"; - cvm::proxy->flush_output_stream(hills_traj_file_name()); + // Save the current hill to a buffer for further traj output + hills_traj_os_buf << "# DELETED this hill: " + << (hills.back()).output_traj() + << "\n"; } return hills.erase(h); @@ -624,9 +621,9 @@ int colvarbias_meta::update_bias() add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, colvar_values, colvar_sigmas, replica_id)); std::ostream &replica_hills_os = - cvm::proxy->output_stream(replica_hills_file); + cvm::proxy->output_stream(replica_hills_file, "replica hills file"); if (replica_hills_os) { - replica_hills_os << hills.back(); + write_hill(replica_hills_os, hills.back()); } else { return cvm::error("Error: in metadynamics bias \""+this->name+"\""+ ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ @@ -985,9 +982,9 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first int colvarbias_meta::replica_share() { int error_code = COLVARS_OK; - colvarproxy *proxy = cvm::proxy; // sync with the other replicas (if needed) if (comm == multiple_replicas) { + colvarproxy *proxy = cvm::main()->proxy; // reread the replicas registry error_code |= update_replicas_registry(); // empty the output buffer @@ -998,6 +995,12 @@ int colvarbias_meta::replica_share() } +size_t colvarbias_meta::replica_share_freq() const +{ + return replica_update_freq; +} + + int colvarbias_meta::update_replicas_registry() { int error_code = COLVARS_OK; @@ -1299,21 +1302,40 @@ int colvarbias_meta::set_state_params(std::string const &state_conf) } -std::istream & colvarbias_meta::read_state_data(std::istream& is) +template +IST & colvarbias_meta::read_grid_data_template_(IST& is, std::string const &key, + GT *grid, GT *backup_grid) +{ + auto const start_pos = is.tellg(); + std::string key_in; + if (is >> key_in) { + if ((key != key_in) || !(grid->read_restart(is))) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + if (!rebin_grids) { + if ((backup_grid == nullptr) || (comm == single_replica)) { + cvm::error("Error: couldn't read grid data for metadynamics bias \""+ + this->name+"\""+ + ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ + "; if useGrids was off when the state file was written, " + "try enabling rebinGrids now to regenerate the grids.\n", COLVARS_INPUT_ERROR); + } + } + } + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + return is; +} + + +template IST &colvarbias_meta::read_state_data_template_(IST &is) { if (use_grids) { - if (expand_grids) { - // the boundaries of the colvars may have been changed; TODO: - // this reallocation is only for backward-compatibility, and may - // be deleted when grid_parameters (i.e. colvargrid's own - // internal reallocation) has kicked in - delete hills_energy; - delete hills_energy_gradients; - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); - } - colvar_grid_scalar *hills_energy_backup = NULL; colvar_grid_gradient *hills_energy_gradients_backup = NULL; @@ -1328,95 +1350,26 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) hills_energy_gradients = new colvar_grid_gradient(colvars); } - std::streampos const hills_energy_pos = is.tellg(); - std::string key; - if (!(is >> key)) { - if (hills_energy_backup != NULL) { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; + read_grid_data_template_(is, "hills_energy", hills_energy, + hills_energy_backup); + + read_grid_data_template_( + is, "hills_energy_gradients", hills_energy_gradients, hills_energy_gradients_backup); + + if (is) { + cvm::log(" successfully read the biasing potential and its gradients from grids.\n"); + if (hills_energy_backup != nullptr) { + // Now that we have successfully updated the grids, delete the backup copies + delete hills_energy_backup; + delete hills_energy_gradients_backup; } - is.clear(); - is.seekg(hills_energy_pos, std::ios::beg); - is.setstate(std::ios::failbit); + } else { return is; - } else if (!(key == std::string("hills_energy")) || - !(hills_energy->read_restart(is))) { - is.clear(); - is.seekg(hills_energy_pos, std::ios::beg); - if (!rebin_grids) { - if ((hills_energy_backup == NULL) || (comm == single_replica)) { - cvm::error("Error: couldn't read the energy grid for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ - "; if useGrids was off when the state file was written, " - "enable rebinGrids now to regenerate the grids.\n"); - } else { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - is.setstate(std::ios::failbit); - return is; - } - } - } - - std::streampos const hills_energy_gradients_pos = is.tellg(); - if (!(is >> key)) { - if (hills_energy_backup != NULL) { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - } - is.clear(); - is.seekg(hills_energy_gradients_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } else if (!(key == std::string("hills_energy_gradients")) || - !(hills_energy_gradients->read_restart(is))) { - is.clear(); - is.seekg(hills_energy_gradients_pos, std::ios::beg); - if (!rebin_grids) { - if ((hills_energy_backup == NULL) || (comm == single_replica)) { - cvm::error("Error: couldn't read the gradients grid for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ - "; if useGrids was off when the state file was written, " - "enable rebinGrids now to regenerate the grids.\n"); - } else { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - is.setstate(std::ios::failbit); - return is; - } - } - } - - if (cvm::debug()) - cvm::log("Successfully read new grids for bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n"); - - cvm::log(" read biasing energy and forces from grids.\n"); - - if (hills_energy_backup != NULL) { - // now that we have successfully updated the grids, delete the - // backup copies - if (cvm::debug()) - cvm::log("Deallocating the older grids.\n"); - - delete hills_energy_backup; - delete hills_energy_gradients_backup; } } - // Save references to the end of the list of existing hills, so that it can - // be cleared if hills are read successfully state + // Save references to the end of the list of existing hills, so that they can + // be cleared if hills are read successfully from the stream bool const existing_hills = !hills.empty(); size_t const old_hills_size = hills.size(); hill_iter old_hills_end = hills.end(); @@ -1430,17 +1383,20 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) while (read_hill(is)) { if (cvm::debug()) { cvm::log("Read a previously saved hill under the " - "metadynamics bias \""+ - this->name+"\", created at step "+ - cvm::to_str((hills.back()).it)+".\n"); + "metadynamics bias \"" + + this->name + "\", created at step " + cvm::to_str((hills.back()).it) + + "; position in stream is " + cvm::to_str(is.tellg()) + ".\n"); } } + is.clear(); + new_hills_begin = hills.end(); - cvm::log(" read "+cvm::to_str(hills.size() - old_hills_size)+ - " additional explicit hills.\n"); + cvm::log(" successfully read "+cvm::to_str(hills.size() - old_hills_size)+ + " explicit hills from state.\n"); if (existing_hills) { + // Prune any hills that pre-existed those just read hills.erase(hills.begin(), old_hills_end); hills_off_grid.erase(hills_off_grid.begin(), old_hills_off_grid_end); if (cvm::debug()) { @@ -1449,6 +1405,46 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) } } + // If rebinGrids is set, rebin the grids based on the current information + rebin_grids_after_restart(); + + if (use_grids) { + if (!hills_off_grid.empty()) { + cvm::log(cvm::to_str(hills_off_grid.size())+" hills are near the " + "grid boundaries: they will be computed analytically " + "and saved to the state files.\n"); + } + } + + colvarbias_ti::read_state_data(is); + + if (cvm::debug()) + cvm::log("colvarbias_meta::read_restart() done\n"); + + has_data = true; + + if (comm == multiple_replicas) { + read_replica_files(); + } + + return is; +} + + +std::istream & colvarbias_meta::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream &colvarbias_meta::read_state_data(cvm::memory_stream &is) +{ + return read_state_data_template_(is); +} + + +void colvarbias_meta::rebin_grids_after_restart() +{ if (rebin_grids) { // allocate new grids (based on the new boundaries and widths just @@ -1463,9 +1459,9 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) if (cvm::debug()) { std::ostringstream tmp_os; tmp_os << "hills_energy parameters:\n"; - hills_energy->write_params(tmp_os); + tmp_os << hills_energy->get_state_params(); tmp_os << "new_hills_energy parameters:\n"; - new_hills_energy->write_params(tmp_os); + tmp_os << new_hills_energy->get_state_params(); cvm::log(tmp_os.str()); } @@ -1495,114 +1491,182 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) if (!hills.empty()) recount_hills_off_grid(hills.begin(), hills.end(), hills_energy); } +} - if (use_grids) { - if (!hills_off_grid.empty()) { - cvm::log(cvm::to_str(hills_off_grid.size())+" hills are near the " - "grid boundaries: they will be computed analytically " - "and saved to the state files.\n"); + +template +OST &colvarbias_meta::write_hill_template_(OST &os, colvarbias_meta::hill const &h) +{ + bool const formatted = !std::is_same::value; + + if (formatted) { + os.setf(std::ios::scientific, std::ios::floatfield); + } + + write_state_data_key(os, "hill", false); + + if (formatted) + os << "{\n"; + + write_state_data_key(os, "step", false); + if (formatted) + os << std::setw(cvm::it_width); + os << h.it; + if (formatted) + os << "\n"; + + write_state_data_key(os, "weight", false); + if (formatted) + os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width); + os << h.W; + if (formatted) + os << "\n"; + + size_t i; + write_state_data_key(os, "centers", false); + for (i = 0; i < (h.centers).size(); i++) { + if (formatted) + os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width); + os << h.centers[i]; + } + if (formatted) + os << "\n"; + + // For backward compatibility, write the widths instead of the sigmas + write_state_data_key(os, "widths", false); + for (i = 0; i < (h.sigmas).size(); i++) { + if (formatted) + os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width); + os << 2.0 * h.sigmas[i]; + } + if (formatted) + os << "\n"; + + if (h.replica.size()) { + write_state_data_key(os, "replicaID", false); + os << h.replica; + if (formatted) + os << "\n"; + } + + if (formatted) + os << "}\n"; + + return os; +} + + +std::ostream &colvarbias_meta::write_hill(std::ostream &os, colvarbias_meta::hill const &h) +{ + return write_hill_template_(os, h); +} + + +cvm::memory_stream &colvarbias_meta::write_hill(cvm::memory_stream &os, + colvarbias_meta::hill const &h) +{ + return write_hill_template_(os, h); +} + + +template IST &hill_stream_error(IST &is, size_t start_pos, std::string const &key) +{ + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error("Error: in reading data for keyword \"" + key + "\" from stream.\n", + COLVARS_INPUT_ERROR); + return is; +} + + +template IST &colvarbias_meta::read_hill_template_(IST &is) +{ + if (!is) + return is; // do nothing if failbit is set + + bool const formatted = !std::is_same::value; + + auto const start_pos = is.tellg(); + + std::string key; + if (!(is >> key) || (key != "hill")) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + return is; + } + + if (formatted) { + std::string brace; + if (!(is >> brace) || (brace != "{")) { + return hill_stream_error(is, start_pos, "hill"); } } - colvarbias_ti::read_state_data(is); - - if (cvm::debug()) - cvm::log("colvarbias_meta::read_restart() done\n"); - - has_data = true; - - if (comm != single_replica) { - read_replica_files(); - } - - return is; -} - - -inline std::istream & reset_istream(std::istream &is, size_t start_pos) -{ - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; -} - - -std::istream & colvarbias_meta::read_hill(std::istream &is) -{ - if (!is) return is; // do nothing if failbit is set - - std::streampos const start_pos = is.tellg(); - size_t i = 0; - - std::string data; - if ( !(is >> read_block("hill", &data)) ) { - return reset_istream(is, start_pos); - } - - std::istringstream data_is(data); - cvm::step_number h_it = 0L; - cvm::real h_weight; + cvm::real h_weight = 0.0; std::vector h_centers(num_variables()); - for (i = 0; i < num_variables(); i++) { + for (size_t i = 0; i < num_variables(); i++) { h_centers[i].type(variables(i)->value()); } std::vector h_sigmas(num_variables()); std::string h_replica; - std::string keyword; - while (data_is >> keyword) { + if (!read_state_data_key(is, "step") || !(is >> h_it)) { + return hill_stream_error(is, start_pos, "step"); + } - if (keyword == "step") { - if ( !(data_is >> h_it)) { - return reset_istream(is, start_pos); - } - if ((h_it <= state_file_step) && !restart_keep_hills) { - if (cvm::debug()) - cvm::log("Skipping a hill older than the state file for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n"); - return is; + if (read_state_data_key(is, "weight")) { + if (!(is >> h_weight)) { + return hill_stream_error(is, start_pos, "weight"); + } + } + + if (read_state_data_key(is, "centers")) { + for (size_t i = 0; i < num_variables(); i++) { + if (!(is >> h_centers[i])) { + return hill_stream_error(is, start_pos, "centers"); } } + } - if (keyword == "weight") { - if ( !(data_is >> h_weight)) { - return reset_istream(is, start_pos); + if (read_state_data_key(is, "widths")) { + for (size_t i = 0; i < num_variables(); i++) { + if (!(is >> h_sigmas[i])) { + return hill_stream_error(is, start_pos, "widths"); + } + // For backward compatibility, read the widths instead of the sigmas + h_sigmas[i] /= 2.0; + } + } + + if (comm != single_replica) { + if (read_state_data_key(is, "replicaID")) { + if (!(is >> h_replica)) { + return hill_stream_error(is, start_pos, "replicaID"); + } + if (h_replica != replica_id) { + cvm::error("Error: trying to read a hill created by replica \"" + h_replica + + "\" for replica \"" + replica_id + "\"; did you swap output files?\n", + COLVARS_INPUT_ERROR); + return hill_stream_error(is, start_pos, "replicaID"); } } + } - if (keyword == "centers") { - for (i = 0; i < num_variables(); i++) { - if ( !(data_is >> h_centers[i])) { - return reset_istream(is, start_pos); - } - } + if (formatted) { + std::string brace; + if (!(is >> brace) || (brace != "}")) { + return hill_stream_error(is, start_pos, "hill"); } + } - if (keyword == "widths") { - for (i = 0; i < num_variables(); i++) { - if ( !(data_is >> h_sigmas[i])) { - return reset_istream(is, start_pos); - } - // For backward compatibility, read the widths instead of the sigmas - h_sigmas[i] /= 2.0; - } - } - - if (comm != single_replica) { - if (keyword == "replicaID") { - if ( !(data_is >> h_replica)) { - return reset_istream(is, start_pos); - } - if (h_replica != replica_id) { - cvm::error("Error: trying to read a hill created by replica \""+ - h_replica+"\" for replica \""+replica_id+ - "\"; did you swap output files?\n", COLVARS_INPUT_ERROR); - } - } - } + if ((h_it <= state_file_step) && !restart_keep_hills) { + if (cvm::debug()) + cvm::log("Skipping a hill older than the state file for metadynamics bias \"" + this->name + + "\"" + ((comm != single_replica) ? ", replica \"" + replica_id + "\"" : "") + "\n"); + return is; } hill_iter const hills_end = hills.end(); @@ -1617,7 +1681,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) // add this also to the list of hills that are off-grid, which will // be computed analytically cvm::real const min_dist = - hills_energy->bin_distance_from_boundaries((hills.back()).centers, true); + hills_energy->bin_distance_from_boundaries((hills.back()).centers, true); if (min_dist < (3.0 * cvm::floor(hill_width)) + 1.0) { hills_off_grid.push_back(hills.back()); } @@ -1628,6 +1692,18 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } +std::istream &colvarbias_meta::read_hill(std::istream &is) +{ + return read_hill_template_(is); +} + + +cvm::memory_stream &colvarbias_meta::read_hill(cvm::memory_stream &is) +{ + return read_hill_template_(is); +} + + int colvarbias_meta::setup_output() { int error_code = COLVARS_OK; @@ -1644,7 +1720,10 @@ int colvarbias_meta::setup_output() // TODO: one may want to specify the path manually for intricated filesystems? char *pwd = new char[3001]; - if (GETCWD(pwd, 3000) == NULL) { + if (GETCWD(pwd, 3000) == nullptr) { + if (pwd != nullptr) { // + delete[] pwd; + } return cvm::error("Error: cannot get the path of the current working directory.\n", COLVARS_BUG_ERROR); } @@ -1701,7 +1780,7 @@ int colvarbias_meta::setup_output() // if we're running without grids, use a growing list of "hills" files // otherwise, just one state file and one "hills" file as buffer - std::ostream &list_os = cvm::proxy->output_stream(replica_list_file); + std::ostream &list_os = cvm::proxy->output_stream(replica_list_file, "replica list file"); if (list_os) { list_os << "stateFile " << replica_state_file << "\n"; list_os << "hillsFile " << replica_hills_file << "\n"; @@ -1723,7 +1802,7 @@ int colvarbias_meta::setup_output() if (b_hills_traj) { std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); + cvm::proxy->output_stream(hills_traj_file_name(), "hills trajectory file"); if (!hills_traj_os) { error_code |= COLVARS_FILE_ERROR; } @@ -1757,36 +1836,32 @@ std::string const colvarbias_meta::get_state_params() const } -std::ostream & colvarbias_meta::write_state_data(std::ostream& os) +template OST &colvarbias_meta::write_state_data_template_(OST &os) { if (use_grids) { // this is a very good time to project hills, if you haven't done // it already! - project_hills(new_hills_begin, hills.end(), - hills_energy, hills_energy_gradients); + project_hills(new_hills_begin, hills.end(), hills_energy, hills_energy_gradients); new_hills_begin = hills.end(); // write down the grids to the restart file - os << " hills_energy\n"; + write_state_data_key(os, "hills_energy"); hills_energy->write_restart(os); - os << " hills_energy_gradients\n"; + write_state_data_key(os, "hills_energy_gradients"); hills_energy_gradients->write_restart(os); } - if ( (!use_grids) || keep_hills ) { + if ((!use_grids) || keep_hills) { // write all hills currently in memory - for (std::list::const_iterator h = this->hills.begin(); - h != this->hills.end(); - h++) { - os << *h; + for (std::list::const_iterator h = this->hills.begin(); h != this->hills.end(); h++) { + write_hill(os, *h); } } else { // write just those that are near the grid boundaries for (std::list::const_iterator h = this->hills_off_grid.begin(); - h != this->hills_off_grid.end(); - h++) { - os << *h; + h != this->hills_off_grid.end(); h++) { + write_hill(os, *h); } } @@ -1795,6 +1870,18 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) } +std::ostream & colvarbias_meta::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream &colvarbias_meta::write_state_data(cvm::memory_stream &os) +{ + return write_state_data_template_(os); +} + + int colvarbias_meta::write_state_to_replicas() { int error_code = COLVARS_OK; @@ -1816,6 +1903,15 @@ int colvarbias_meta::write_output_files() if (dump_fes) { write_pmf(); } + if (b_hills_traj) { + std::ostream &hills_traj_os = + cvm::proxy->output_stream(hills_traj_file_name(), "hills trajectory file"); + hills_traj_os << hills_traj_os_buf.str(); + cvm::proxy->flush_output_stream(hills_traj_file_name()); + // clear the buffer + hills_traj_os_buf.str(""); + hills_traj_os_buf.clear(); + } return COLVARS_OK; } @@ -1915,7 +2011,7 @@ int colvarbias_meta::write_replica_state_file() // Write to temporary state file std::string const tmp_state_file(replica_state_file+".tmp"); error_code |= proxy->remove_file(tmp_state_file); - std::ostream &rep_state_os = cvm::proxy->output_stream(tmp_state_file); + std::ostream &rep_state_os = cvm::proxy->output_stream(tmp_state_file, "temporary state file"); if (rep_state_os) { if (!write_state(rep_state_os)) { error_code |= cvm::error("Error: in writing to temporary file \""+ @@ -1934,11 +2030,11 @@ int colvarbias_meta::reopen_replica_buffer_file() { int error_code = COLVARS_OK; colvarproxy *proxy = cvm::proxy; - if (proxy->output_stream(replica_hills_file)) { + if (proxy->output_stream(replica_hills_file, "replica hills file")) { error_code |= proxy->close_output_stream(replica_hills_file); } error_code |= proxy->remove_file(replica_hills_file); - std::ostream &replica_hills_os = proxy->output_stream(replica_hills_file); + std::ostream &replica_hills_os = proxy->output_stream(replica_hills_file, "replica hills file"); if (replica_hills_os) { replica_hills_os.setf(std::ios::scientific, std::ios::floatfield); } else { @@ -2037,43 +2133,3 @@ colvarbias_meta::hill::operator = (colvarbias_meta::hill const &h) colvarbias_meta::hill::~hill() {} - - -std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) -{ - os.setf(std::ios::scientific, std::ios::floatfield); - - os << "hill {\n"; - os << " step " << std::setw(cvm::it_width) << h.it << "\n"; - os << " weight " - << std::setprecision(cvm::en_prec) - << std::setw(cvm::en_width) - << h.W << "\n"; - - if (h.replica.size()) - os << " replicaID " << h.replica << "\n"; - - size_t i; - os << " centers "; - for (i = 0; i < (h.centers).size(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << h.centers[i]; - } - os << "\n"; - - // For backward compatibility, write the widths instead of the sigmas - os << " widths "; - for (i = 0; i < (h.sigmas).size(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << 2.0 * h.sigmas[i]; - } - os << "\n"; - - os << "}\n"; - - return os; -} diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index bac2ff74d4..a765a60c71 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -17,6 +17,7 @@ #include "colvarbias.h" #include "colvargrid.h" + /// Metadynamics bias (implementation of \link colvarbias \endlink) class colvarbias_meta : public virtual colvarbias, @@ -51,14 +52,32 @@ public: virtual int update_bias(); virtual int update_grid_data(); virtual int replica_share(); + virtual size_t replica_share_freq() const; virtual int calc_energy(std::vector const *values); virtual int calc_forces(std::vector const *values); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &state_conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); + + virtual std::ostream &write_state_data(std::ostream &os); + virtual cvm::memory_stream &write_state_data(cvm::memory_stream &os); + virtual std::istream &read_state_data(std::istream &is); + virtual cvm::memory_stream &read_state_data(cvm::memory_stream &is); + +private: + + template + IST &read_grid_data_template_(IST &is, std::string const &key, GT *grid, GT *backup_grid); + + template IST &read_state_data_template_(IST &is); + + template OST &write_state_data_template_(OST &os); + +public: + + /// Function called by read_state_data() to execute rebinning (if requested) + void rebin_grids_after_restart(); virtual int setup_output(); virtual int write_output_files(); @@ -105,11 +124,24 @@ protected: /// Regenerate the hills_off_grid list void recount_hills_off_grid(hill_iter h_first, hill_iter h_last, - colvar_grid_scalar *ge); + colvar_grid_scalar *ge); - /// Read a hill from a file + template OST &write_hill_template_(OST &os, colvarbias_meta::hill const &h); + + /// Write a hill to a formatted stream + std::ostream &write_hill(std::ostream &os, hill const &h); + + /// Write a hill to an unformatted stream + cvm::memory_stream &write_hill(cvm::memory_stream &os, hill const &h); + + template IST &read_hill_template_(IST &is); + + /// Read a new hill from a formatted stream std::istream & read_hill(std::istream &is); + /// Read a new hill from an unformatted stream + cvm::memory_stream & read_hill(cvm::memory_stream &is); + /// \brief Add a new hill; if a .hills trajectory is written, /// write it there; if there is more than one replica, communicate /// it to the others @@ -230,7 +262,7 @@ protected: std::vector replicas; /// \brief Frequency at which data the "mirror" biases are updated - size_t replica_update_freq; + size_t replica_update_freq = 0; /// List of replicas (and their output list files): contents are /// copied into replicas_registry for convenience @@ -258,6 +290,8 @@ protected: /// Position within replica_hills_file (when reading it) std::streampos replica_hills_file_pos; + /// Cache of the hills trajectory + std::ostringstream hills_traj_os_buf; }; @@ -399,9 +433,6 @@ public: /// Represent the hill ina string suitable for a trajectory file std::string output_traj(); - /// Write the hill to an output stream - friend std::ostream & operator << (std::ostream &os, hill const &h); - }; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index a7963c4f8f..6ea00375e3 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -27,7 +27,10 @@ colvarbias_restraint::colvarbias_restraint(char const *key) int colvarbias_restraint::init(std::string const &conf) { - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } enable(f_cvb_apply_force); colvarbias_ti::init(conf); @@ -202,6 +205,8 @@ int colvarbias_restraint_moving::init(std::string const &conf) first_step = cvm::step_absolute(); + cvm::log("Initial step for restraint change: " + cvm::to_str(first_step) + "\n"); + get_keyval(conf, "targetNumSteps", target_nsteps, target_nsteps); if (!target_nsteps) { cvm::error("Error: targetNumSteps must be non-zero.\n", COLVARS_INPUT_ERROR); @@ -232,10 +237,9 @@ std::string const colvarbias_restraint_moving::get_state_params() const std::ostringstream os; os.setf(std::ios::scientific, std::ios::floatfield); if (b_chg_centers || b_chg_force_k) { - // TODO move this + os << "firstStep " << std::setw(cvm::it_width) << first_step << "\n"; if (target_nstages) { - os << "stage " << std::setw(cvm::it_width) - << stage << "\n"; + os << "stage " << std::setw(cvm::it_width) << stage << "\n"; } } return os.str(); @@ -245,6 +249,12 @@ std::string const colvarbias_restraint_moving::get_state_params() const int colvarbias_restraint_moving::set_state_params(std::string const &conf) { if (b_chg_centers || b_chg_force_k) { + auto first_step_flags = colvarparse::parse_restart; + if (cvm::main()->restart_version_number() > 20230906) { + // Only require the first step when the code could produce it + first_step_flags = colvarparse::parse_restart | colvarparse::parse_required; + } + get_keyval(conf, "firstStep", first_step, first_step, first_step_flags); if (target_nstages) { get_keyval(conf, "stage", stage, stage, colvarparse::parse_restart | colvarparse::parse_required); @@ -837,18 +847,6 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf) } -std::ostream & colvarbias_restraint_harmonic::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_harmonic::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_harmonic::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1136,18 +1134,6 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con } -std::ostream & colvarbias_restraint_harmonic_walls::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_harmonic_walls::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_harmonic_walls::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1293,18 +1279,6 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf) } -std::ostream & colvarbias_restraint_linear::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_linear::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_linear::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1338,7 +1312,10 @@ int colvarbias_restraint_histogram::init(std::string const &conf) { int error_code = COLVARS_OK; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } enable(f_cvb_apply_force); cvm::main()->cite_feature("histogramRestraint colvar bias implementation"); diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 45a96d14f8..f030a5cad7 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -38,9 +38,6 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - // virtual std::ostream & write_state_data(std::ostream &os); - // virtual std::istream & read_state_data(std::istream &os); - virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -242,8 +239,6 @@ public: virtual int update(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); virtual int change_configuration(std::string const &conf); @@ -269,8 +264,6 @@ public: virtual int update(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -311,8 +304,6 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index abe522a249..e6729f43a7 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -19,45 +19,40 @@ colvar::cvc::cvc() { description = "uninitialized colvar component"; - b_try_scalable = true; - sup_coeff = 1.0; - sup_np = 1; - period = 0.0; - wrap_center = 0.0; - width = 0.0; cvc::init_dependencies(); } -colvar::cvc::cvc(std::string const &conf) +int colvar::cvc::update_description() { - description = "uninitialized colvar component"; - b_try_scalable = true; - sup_coeff = 1.0; - sup_np = 1; - period = 0.0; - wrap_center = 0.0; - width = 0.0; - init_dependencies(); - colvar::cvc::init(conf); + if (name.size() > 0) { + description = "cvc \"" + name + "\""; + } else { + description = "unnamed cvc"; + } + description += " of type \"" + function_type() + "\""; + return COLVARS_OK; +} + + +std::string colvar::cvc::function_type() const +{ + if (function_types.empty()) { + return "unset"; + } + return function_types.back(); } int colvar::cvc::set_function_type(std::string const &type) { - function_type = type; - if (function_types.size() == 0) { - function_types.push_back(function_type); - } else { - if (function_types.back() != function_type) { - function_types.push_back(function_type); - } - } + function_types.push_back(type); + update_description(); + cvm::main()->cite_feature(function_types[0]+" colvar component"); for (size_t i = function_types.size()-1; i > 0; i--) { cvm::main()->cite_feature(function_types[i]+" colvar component"+ " (derived from "+function_types[i-1]+")"); } - cvm::main()->cite_feature(function_types[0]+" colvar component"); return COLVARS_OK; } @@ -67,6 +62,8 @@ int colvar::cvc::init(std::string const &conf) if (cvm::debug()) cvm::log("Initializing cvc base object.\n"); + int error_code = COLVARS_OK; + std::string const old_name(name); if (name.size() > 0) { @@ -74,18 +71,14 @@ int colvar::cvc::init(std::string const &conf) } if (get_keyval(conf, "name", name, name)) { - if (name.size() > 0) { - description = "cvc \"" + name + "\" of type " + function_type; - } else { - description = "unnamed cvc"; - } if ((name != old_name) && (old_name.size() > 0)) { - cvm::error("Error: cannot rename component \""+old_name+ - "\" after initialization (new name = \""+name+"\")", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: cannot rename component \"" + old_name + + "\" after initialization (new name = \"" + name + "\")", + COLVARS_INPUT_ERROR); name = old_name; } } + update_description(); get_keyval(conf, "componentCoeff", sup_coeff, sup_coeff); get_keyval(conf, "componentExp", sup_np, sup_np); @@ -102,6 +95,24 @@ int colvar::cvc::init(std::string const &conf) register_param("period", reinterpret_cast(&period)); register_param("wrapAround", reinterpret_cast(&wrap_center)); + if (period != 0.0) { + if (!is_available(f_cvc_periodic)) { + error_code |= + cvm::error("Error: invalid use of period and/or " + "wrapAround in a \"" + + function_type() + "\" component.\n" + "Period: " + cvm::to_str(period) + + " wrapAround: " + cvm::to_str(wrap_center), + COLVARS_INPUT_ERROR); + } else { + enable(f_cvc_periodic); + } + } + + if ((wrap_center != 0.0) && !is_enabled(f_cvc_periodic)) { + error_code |= cvm::error("Error: wrapAround was defined for a non-periodic component.\n", + COLVARS_INPUT_ERROR); + } + get_keyval_feature(this, conf, "debugGradients", f_cvc_debug_gradient, false, parse_silent); @@ -119,7 +130,7 @@ int colvar::cvc::init(std::string const &conf) if (cvm::debug()) cvm::log("Done initializing cvc base object.\n"); - return cvm::get_error(); + return error_code; } @@ -157,10 +168,13 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, char const *group_key, bool optional) { - cvm::atom_group *group = NULL; + int error_code = COLVARS_OK; + + cvm::atom_group *group = nullptr; std::string group_conf; if (key_lookup(conf, group_key, &group_conf)) { + group = new cvm::atom_group(group_key); if (b_try_scalable) { @@ -177,31 +191,42 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, // TODO check for other types of parallelism here } - if (group_conf.size() == 0) { - cvm::error("Error: atom group \""+group->key+ - "\" is set, but has no definition.\n", - COLVARS_INPUT_ERROR); + if (group_conf.empty()) { + error_code |= cvm::error("Error: atom group \"" + group->key + "\" has no definition.\n", + COLVARS_INPUT_ERROR); + delete group; + group = nullptr; + // Silence unused variable warning; TODO stop returning a pointer + (void) error_code; return group; } cvm::increase_depth(); - if (group->parse(group_conf) == COLVARS_OK) { + error_code |= group->parse(group_conf); + if (error_code != COLVARS_OK) { + error_code |= + cvm::error("Error: in definition of atom group \"" + std::string(group_key) + "\".", + COLVARS_INPUT_ERROR); + delete group; + group = nullptr; + } else { register_atom_group(group); - } - group->check_keywords(group_conf, group_key); - if (cvm::get_error()) { - cvm::error("Error parsing definition for atom group \""+ - std::string(group_key)+"\".", COLVARS_INPUT_ERROR); + error_code |= group->check_keywords(group_conf, group_key); } cvm::decrease_depth(); } else { - if (! optional) { - cvm::error("Error: definition for atom group \""+ - std::string(group_key)+"\" not found.\n"); + + if (!optional) { + error_code |= + cvm::error("Error: atom group \"" + std::string(group_key) + "\" is required.\n", + COLVARS_INPUT_ERROR); } } + // Silence unused variable warning; TODO stop returning a pointer + (void) error_code; + return group; } @@ -228,6 +253,8 @@ int colvar::cvc::init_dependencies() { init_feature(f_cvc_upper_boundary, "defined_upper_boundary", f_type_static); + init_feature(f_cvc_explicit_atom_groups, "explicit_atom_groups", f_type_static); + init_feature(f_cvc_gradient, "gradient", f_type_dynamic); init_feature(f_cvc_explicit_gradient, "explicit_gradient", f_type_static); @@ -264,6 +291,7 @@ int colvar::cvc::init_dependencies() { init_feature(f_cvc_collect_atom_ids, "collect_atom_ids", f_type_dynamic); require_feature_children(f_cvc_collect_atom_ids, f_ag_collect_atom_ids); + require_feature_self(f_cvc_collect_atom_ids, f_cvc_explicit_atom_groups); // TODO only enable this when f_ag_scalable can be turned on for a pre-initialized group // require_feature_children(f_cvc_scalable, f_ag_scalable); @@ -281,7 +309,7 @@ int colvar::cvc::init_dependencies() { // default as available, not enabled // except dynamic features which default as unavailable feature_states.reserve(f_cvc_ntot); - for (i = 0; i < colvardeps::f_cvc_ntot; i++) { + for (i = feature_states.size(); i < colvardeps::f_cvc_ntot; i++) { bool avail = is_dynamic(i) ? false : true; feature_states.push_back(feature_state(avail, false)); } @@ -292,6 +320,8 @@ int colvar::cvc::init_dependencies() { feature_states[f_cvc_gradient].available = true; feature_states[f_cvc_collect_atom_ids].available = true; + feature_states[f_cvc_periodic].available = false; + // CVCs are enabled from the start - get disabled based on flags enable(f_cvc_active); @@ -314,7 +344,7 @@ int colvar::cvc::init_dependencies() { int colvar::cvc::setup() { - description = "cvc " + name; + update_description(); return COLVARS_OK; } @@ -349,6 +379,7 @@ void colvar::cvc::init_as_angle() void colvar::cvc::init_as_periodic_angle() { x.type(colvarvalue::type_scalar); + provide(f_cvc_periodic); enable(f_cvc_periodic); period = 360.0; init_scalar_boundaries(-180.0, 180.0); @@ -372,6 +403,7 @@ void colvar::cvc::register_atom_group(cvm::atom_group *ag) { atom_groups.push_back(ag); add_child(ag); + enable(f_cvc_explicit_atom_groups); } @@ -411,29 +443,21 @@ int colvar::cvc::set_param(std::string const ¶m_name, void colvar::cvc::read_data() { - size_t ig; - for (ig = 0; ig < atom_groups.size(); ig++) { - cvm::atom_group &atoms = *(atom_groups[ig]); - atoms.reset_atoms_data(); - atoms.read_positions(); - atoms.calc_required_properties(); - // each atom group will take care of its own fitting_group, if defined + if (is_enabled(f_cvc_explicit_atom_groups)) { + for (auto agi = atom_groups.begin(); agi != atom_groups.end(); agi++) { + cvm::atom_group &atoms = *(*agi); + atoms.reset_atoms_data(); + atoms.read_positions(); + atoms.calc_required_properties(); + // each atom group will take care of its own fitting_group, if defined + } } - -//// Don't try to get atom velocities, as no back-end currently implements it -// if (tasks[task_output_velocity] && !tasks[task_fdiff_velocity]) { -// for (i = 0; i < cvcs.size(); i++) { -// for (ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { -// cvcs[i]->atom_groups[ig]->read_velocities(); -// } -// } -// } } -std::vector > colvar::cvc::get_atom_lists() +std::vector> colvar::cvc::get_atom_lists() { - std::vector > lists; + std::vector> lists; std::vector::iterator agi = atom_groups.begin(); for ( ; agi != atom_groups.end(); ++agi) { @@ -462,12 +486,12 @@ void colvar::cvc::collect_gradients(std::vector const &atom_ids, std::vecto // If necessary, apply inverse rotation to get atomic // gradient in the laboratory frame if (ag.is_enabled(f_ag_rotate)) { - cvm::rotation const rot_inv = ag.rot.inverse(); + const auto rot_inv = ag.rot.inverse().matrix(); for (size_t k = 0; k < ag.size(); k++) { size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(), ag[k].id) - atom_ids.begin(); - atomic_gradients[a] += coeff * rot_inv.rotate(ag[k].grad); + atomic_gradients[a] += coeff * (rot_inv * ag[k].grad); } } else { @@ -494,7 +518,7 @@ void colvar::cvc::collect_gradients(std::vector const &atom_ids, std::vecto void colvar::cvc::calc_force_invgrads() { cvm::error("Error: calculation of inverse gradients is not implemented " - "for colvar components of type \""+function_type+"\".\n", + "for colvar components of type \""+function_type()+"\".\n", COLVARS_NOT_IMPLEMENTED); } @@ -502,7 +526,7 @@ void colvar::cvc::calc_force_invgrads() void colvar::cvc::calc_Jacobian_derivative() { cvm::error("Error: calculation of inverse gradients is not implemented " - "for colvar components of type \""+function_type+"\".\n", + "for colvar components of type \""+function_type()+"\".\n", COLVARS_NOT_IMPLEMENTED); } @@ -515,6 +539,18 @@ void colvar::cvc::calc_fit_gradients() } +void colvar::cvc::apply_force(colvarvalue const &cvforce) +{ + if (is_enabled(f_cvc_explicit_atom_groups)) { + for (auto agi = atom_groups.begin(); agi != atom_groups.end(); agi++) { + if (!(*agi)->noforce) { + (*agi)->apply_colvar_force(cvforce); + } + } + } +} + + void colvar::cvc::debug_gradients() { // this function should work for any scalar cvc: @@ -528,8 +564,8 @@ void colvar::cvc::debug_gradients() cvm::atom_group *group = atom_groups[ig]; if (group->b_dummy) continue; - cvm::rotation const rot_0 = group->rot; - cvm::rotation const rot_inv = group->rot.inverse(); + const auto rot_0 = group->rot.matrix(); + const auto rot_inv = group->rot.inverse().matrix(); cvm::real x_0 = x.real_value; if ((x.type() == colvarvalue::type_vector) && (x.size() == 1)) x_0 = x[0]; @@ -550,7 +586,7 @@ void colvar::cvc::debug_gradients() cvm::log((group->fitting_group ? std::string("refPosGroup") : group->key) + "[" + cvm::to_str(j) + "] = " + (group->is_enabled(f_ag_rotate) ? - cvm::to_str(rot_0.rotate(group_for_fit->fit_gradients[j])) : + cvm::to_str(rot_0 * (group_for_fit->fit_gradients[j])) : cvm::to_str(group_for_fit->fit_gradients[j]))); } } @@ -561,7 +597,7 @@ void colvar::cvc::debug_gradients() // tests are best conducted in the unrotated (simulation) frame cvm::rvector const atom_grad = (group->is_enabled(f_ag_rotate) ? - rot_inv.rotate((*group)[ia].grad) : + rot_inv * ((*group)[ia].grad) : (*group)[ia].grad); gradient_sum += atom_grad; @@ -634,34 +670,43 @@ void colvar::cvc::debug_gradients() } -cvm::real colvar::cvc::dist2(colvarvalue const &x1, - colvarvalue const &x2) const +cvm::real colvar::cvc::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return x1.dist2(x2); + cvm::real diff = x1.real_value - x2.real_value; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor(diff / period + 0.5); + diff -= shift * period; + } + return diff * diff; } -colvarvalue colvar::cvc::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::cvc::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return x1.dist2_grad(x2); + cvm::real diff = x1.real_value - x2.real_value; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor(diff / period + 0.5); + diff -= shift * period; + } + return 2.0 * diff; } -colvarvalue colvar::cvc::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::cvc::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return x2.dist2_grad(x1); + return cvc::dist2_lgrad(x1, x2); } -void colvar::cvc::wrap(colvarvalue & /* x_unwrapped */) const +void colvar::cvc::wrap(colvarvalue &x_unwrapped) const { - return; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor((x_unwrapped.real_value - wrap_center) / period + 0.5); + x_unwrapped.real_value -= shift * period; + } } - // Static members std::vector colvar::cvc::cvc_features; diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 87d3e27a8f..334fdc1f6e 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -19,20 +19,12 @@ // this can be done straightforwardly by using the macro: // simple_scalar_dist_functions (derived_class) +#include #include "colvarmodule.h" -#include "colvar.h" #include "colvaratoms.h" -#include "colvar_arithmeticpath.h" - -#if (__cplusplus >= 201103L) -// C++11-only functions +#include "colvar.h" #include "colvar_geometricpath.h" -#include -#include -#endif - -#include /// \brief Colvar component (base class for collective variables) @@ -82,37 +74,29 @@ public: /// cvc instance when debugging) std::string name; - /// \brief Description of the type of collective variable - /// - /// Normally this string is set by the parent \link colvar \endlink - /// object within its constructor, when all \link colvar::cvc \endlink - /// objects are initialized; therefore the main "config string" - /// constructor does not need to define it. If a \link colvar::cvc - /// \endlink is initialized and/or a different constructor is used, - /// this variable definition should be set within the constructor. - std::string function_type; + /// String identifier for the type of collective variable + std::string function_type() const; /// Keyword used in the input to denote this CVC std::string config_key; /// \brief Coefficient in the polynomial combination (default: 1.0) - cvm::real sup_coeff; + cvm::real sup_coeff = 1.0; + /// \brief Exponent in the polynomial combination (default: 1) - int sup_np; + int sup_np = 1; /// \brief Period of the values of this CVC (default: 0.0, non periodic) - cvm::real period; + cvm::real period = 0.0; /// \brief If the component is periodic, wrap around this value (default: 0.0) - cvm::real wrap_center; + cvm::real wrap_center = 0.0; - /// \brief Constructor - /// - /// Calls the init() function of the class - cvc(std::string const &conf); + /// Constructor + cvc(); - /// Set the value of \link function_type \endlink and its dependencies - int set_function_type(std::string const &type); + /// Destructor + virtual ~cvc(); /// An init function should be defined for every class inheriting from cvc /// \param conf Contents of the configuration file pertaining to this \link @@ -122,38 +106,20 @@ public: /// \brief Initialize dependency tree virtual int init_dependencies(); - /// \brief Within the constructor, make a group parse its own - /// options from the provided configuration string - /// Returns reference to new group - cvm::atom_group *parse_group(std::string const &conf, - char const *group_key, - bool optional = false); - - /// \brief Parse options pertaining to total force calculation - virtual int init_total_force_params(std::string const &conf); - /// \brief After construction, set data related to dependency handling int setup(); - /// \brief Default constructor (used when \link colvar::cvc \endlink - /// objects are declared within other ones) - cvc(); - - /// Destructor - virtual ~cvc(); - - /// \brief Implementation of the feature list for colvar - static std::vector cvc_features; - /// \brief Implementation of the feature list accessor for colvar virtual const std::vector &features() const { return cvc_features; } + virtual std::vector &modify_features() { return cvc_features; } + static void delete_features() { for (size_t i=0; i < cvc_features.size(); i++) { delete cvc_features[i]; @@ -211,16 +177,12 @@ public: /// collective variable force, usually coming from the biases and /// eventually manipulated by the parent \link colvar \endlink /// object - virtual void apply_force(colvarvalue const &cvforce) = 0; + virtual void apply_force(colvarvalue const &cvforce); - /// \brief Square distance between x1 and x2 (can be redefined to - /// transparently implement constraints, symmetries and - /// periodicities) - /// - /// colvar::cvc::dist2() and the related functions are - /// declared as "const" functions, but not "static", because - /// additional parameters defining the metrics (e.g. the - /// periodicity) may be specific to each colvar::cvc object. + /// Square distance between x1 and x2 (can be redefined to transparently + /// implement metrics in multi-dimensional spaces with or without + /// constraints, symmetries and periodicities). The default implementation + /// assumes scalar numbers and no symmetries or periodicities. /// /// If symmetries or periodicities are present, the /// colvar::cvc::dist2() should be redefined to return the @@ -235,12 +197,6 @@ public: /// i.e. already deprived of its component normal to the constraint /// hypersurface. /// - /// Finally, another useful application, if you are performing very - /// many operations with these functions, could be to override the - /// \link colvarvalue \endlink member functions and access directly - /// its member data. For instance: to define dist2(x1,x2) as - /// (x2.real_value-x1.real_value)*(x2.real_value-x1.real_value) in - /// case of a scalar \link colvarvalue \endlink type. virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; @@ -273,7 +229,7 @@ public: virtual int set_param(std::string const ¶m_name, void const *new_value); /// \brief Whether or not this CVC will be computed in parallel whenever possible - bool b_try_scalable; + bool b_try_scalable = true; /// Forcibly set value of CVC - useful for driving an external coordinate, /// eg. lambda dynamics @@ -283,6 +239,22 @@ public: protected: + /// Set the value of \link function_type \endlink and its dependencies + int set_function_type(std::string const &type); + + /// Update the description string based on name and type + int update_description(); + + /// Parse a group definition + cvm::atom_group *parse_group(std::string const &conf, char const *group_key, + bool optional = false); + + /// \brief Parse options pertaining to total force calculation + virtual int init_total_force_params(std::string const &conf); + + /// \brief Implementation of the feature list for colvar + static std::vector cvc_features; + /// Record the type of this class as well as those it is derived from std::vector function_types; @@ -320,8 +292,8 @@ protected: /// \brief Location of the upper boundary (not defined by user choice) colvarvalue upper_boundary; - /// \brief CVC-specific default colvar width - cvm::real width; + /// \brief CVC-specific default colvar width (default: not provided) + cvm::real width = 0.0; }; @@ -352,26 +324,19 @@ class colvar::distance { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Vector distance, cached to be recycled cvm::rvector dist_v; public: - distance(std::string const &conf); distance(); virtual ~distance() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -383,25 +348,22 @@ class colvar::distance_vec : public colvar::distance { public: - distance_vec(std::string const &conf); distance_vec(); virtual ~distance_vec() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the box periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the box periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the box periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; - /// \brief Colvar component: distance unit vector (direction) between /// centers of mass of two groups (colvarvalue::type_unit3vector type, /// range [-1:1]x[-1:1]x[-1:1]) @@ -409,21 +371,19 @@ class colvar::distance_dir : public colvar::distance { public: - distance_dir(std::string const &conf); distance_dir(); virtual ~distance_dir() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - /// Redefined to override the distance ones - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -435,11 +395,11 @@ class colvar::distance_z { protected: /// Main atom group - cvm::atom_group *main; + cvm::atom_group *main = nullptr; /// Reference atom group - cvm::atom_group *ref1; + cvm::atom_group *ref1 = nullptr; /// Optional, second ref atom group - cvm::atom_group *ref2; + cvm::atom_group *ref2 = nullptr; /// Vector on which the distance vector is projected cvm::rvector axis; /// Norm of the axis @@ -447,24 +407,15 @@ protected: /// Vector distance, cached to be recycled cvm::rvector dist_v; /// Flag: using a fixed axis vector? - bool fixed_axis; + bool fixed_axis = true; public: - distance_z(std::string const &conf); distance_z(); virtual ~distance_z() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// \brief Redefined to make use of the user-provided period - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -480,20 +431,12 @@ protected: /// Vector distances cvm::rvector v12, v13; public: - distance_xy(std::string const &conf); distance_xy(); virtual ~distance_xy() {} virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -502,28 +445,16 @@ public: class colvar::polar_phi : public colvar::cvc { +protected: + cvm::atom_group *atoms = nullptr; + cvm::real r, theta, phi; + public: - polar_phi(std::string const &conf); polar_phi(); virtual ~polar_phi() {} -protected: - cvm::atom_group *atoms; - cvm::real r, theta, phi; -public: + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -533,27 +464,18 @@ class colvar::polar_theta : public colvar::cvc { public: - polar_theta(std::string const &conf); polar_theta(); virtual ~polar_theta() {} + virtual int init(std::string const &conf); protected: - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; cvm::real r, theta, phi; public: virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to override the distance ones - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; + /// \brief Colvar component: average distance between two groups of atoms, weighted as the sixth power, /// as in NMR refinements(colvarvalue::type_scalar type, range (0:*)) class colvar::distance_inv @@ -561,23 +483,17 @@ class colvar::distance_inv { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Components of the distance vector orthogonal to the axis - int exponent; + int exponent = 6; public: - distance_inv(std::string const &conf); + distance_inv(); virtual ~distance_inv() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -589,45 +505,41 @@ class colvar::distance_pairs { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; public: - distance_pairs(std::string const &conf); distance_pairs(); virtual ~distance_pairs() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; - /// \brief Colvar component: dipole magnitude of a molecule class colvar::dipole_magnitude : public colvar::cvc { protected: /// Dipole atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; cvm::atom_pos dipoleV; public: - /// Initialize by parsing the configuration - dipole_magnitude (std::string const &conf); - dipole_magnitude (cvm::atom const &a1); dipole_magnitude(); virtual ~dipole_magnitude() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - //virtual void calc_force_invgrads(); - //virtual void calc_Jacobian_derivative(); - virtual void apply_force (colvarvalue const &force); - virtual cvm::real dist2 (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad (colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -639,21 +551,15 @@ class colvar::gyration { protected: /// Atoms involved - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; public: - gyration(std::string const &conf); + gyration(); virtual ~gyration() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -664,19 +570,10 @@ class colvar::inertia : public colvar::gyration { public: - /// Constructor - inertia(std::string const &conf); inertia(); virtual ~inertia() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -690,19 +587,11 @@ protected: /// Vector on which the inertia tensor is projected cvm::rvector axis; public: - /// Constructor - inertia_z(std::string const &conf); inertia_z(); virtual ~inertia_z() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -715,7 +604,7 @@ class colvar::eigenvector protected: /// Atom group - cvm::atom_group * atoms; + cvm::atom_group * atoms = nullptr; /// Reference coordinates std::vector ref_pos; @@ -728,20 +617,13 @@ protected: public: - /// Constructor - eigenvector(std::string const &conf); + eigenvector(); virtual ~eigenvector() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -754,11 +636,11 @@ class colvar::angle protected: /// Atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Inter site vectors cvm::rvector r21, r23; @@ -770,25 +652,18 @@ protected: /// Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) /// (or to allow dummy atoms) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - angle(std::string const &conf); + angle(); /// \brief Initialize the three groups after three atoms angle(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3); virtual ~angle() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -801,11 +676,11 @@ class colvar::dipole_angle protected: /// Dipole atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Inter site vectors cvm::rvector r21, r23; @@ -817,24 +692,14 @@ protected: /// Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) /// (or to allow dummy atoms) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - dipole_angle (std::string const &conf); - /// \brief Initialize the three groups after three atoms - dipole_angle (cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3); dipole_angle(); virtual ~dipole_angle() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force (colvarvalue const &force); - virtual cvm::real dist2 (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad (colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -847,45 +712,31 @@ class colvar::dihedral protected: /// Atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Atom group - cvm::atom_group *group4; + cvm::atom_group *group4 = nullptr; /// Inter site vectors cvm::rvector r12, r23, r34; /// \brief Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - dihedral(std::string const &conf); /// \brief Initialize the four groups after four atoms dihedral(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3, cvm::atom const &a4); dihedral(); virtual ~dihedral() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -897,46 +748,39 @@ class colvar::coordnum { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// \brief "Cutoff" for isotropic calculation (default) cvm::real r0; /// \brief "Cutoff vector" for anisotropic calculation cvm::rvector r0_vec; /// \brief Whether r/r0 or \vec{r}*\vec{1/r0_vec} should be used - bool b_anisotropic; + bool b_anisotropic = false; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 12; /// If true, group2 will be treated as a single atom - bool b_group2_center_only; + bool b_group2_center_only = false; /// Tolerance for the pair list - cvm::real tolerance; + cvm::real tolerance = 0.0; /// Frequency of update of the pair list - int pairlist_freq; + int pairlist_freq = 100; /// Pair list - bool *pairlist; + bool *pairlist = nullptr; public: - coordnum(std::string const &conf); - ~coordnum(); - + coordnum(); + virtual ~coordnum(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; enum { ef_null = 0, @@ -981,31 +825,25 @@ class colvar::selfcoordnum protected: /// Selected atoms - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// \brief "Cutoff" for isotropic calculation (default) cvm::real r0; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; - cvm::real tolerance; - int pairlist_freq; - bool *pairlist; + int ed = 12; + cvm::real tolerance = 0.0; + int pairlist_freq = 100; + + bool *pairlist = nullptr; public: - selfcoordnum(std::string const &conf); + selfcoordnum(); ~selfcoordnum(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; /// Main workhorse function template int compute_selfcoordnum(); @@ -1025,25 +863,17 @@ protected: cvm::rvector r0_vec; /// \brief Wheter dist/r0 or \vec{dist}*\vec{1/r0_vec} should ne be /// used - bool b_anisotropic; + bool b_anisotropic = false; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 12; public: - /// Constructor - groupcoordnum(std::string const &conf); + groupcoordnum(); virtual ~groupcoordnum() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1058,73 +888,22 @@ protected: /// \brief "Cutoff" distance between acceptor and donor cvm::real r0; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 8; public: - h_bond(std::string const &conf); /// Constructor for atoms already allocated h_bond(cvm::atom const &acceptor, cvm::atom const &donor, cvm::real r0, int en, int ed); h_bond(); virtual ~h_bond() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; - -/// \brief Colvar component: alpha helix content of a contiguous -/// segment of 5 or more residues, implemented as a sum of phi/psi -/// dihedral angles and hydrogen bonds (colvarvalue::type_scalar type, -/// range [0:1]) -// class colvar::alpha_dihedrals -// : public colvar::cvc -// { -// protected: - -// /// Alpha-helical reference phi value -// cvm::real phi_ref; - -// /// Alpha-helical reference psi value -// cvm::real psi_ref; - -// /// List of phi dihedral angles -// std::vector phi; - -// /// List of psi dihedral angles -// std::vector psi; - -// /// List of hydrogen bonds -// std::vector hb; - -// public: - -// alpha_dihedrals (std::string const &conf); -// alpha_dihedrals(); -// virtual ~alpha_dihedrals() {} -// virtual void calc_value(); -// virtual void calc_gradients(); -// virtual void apply_force (colvarvalue const &force); -// virtual cvm::real dist2 (colvarvalue const &x1, -// colvarvalue const &x2) const; -// virtual colvarvalue dist2_lgrad (colvarvalue const &x1, -// colvarvalue const &x2) const; -// virtual colvarvalue dist2_rgrad (colvarvalue const &x1, -// colvarvalue const &x2) const; -// }; - - - /// \brief Colvar component: alpha helix content of a contiguous /// segment of 5 or more residues, implemented as a sum of Ca-Ca-Ca /// angles and hydrogen bonds (colvarvalue::type_scalar type, range @@ -1135,10 +914,10 @@ class colvar::alpha_angles protected: /// Reference Calpha-Calpha angle (default: 88 degrees) - cvm::real theta_ref; + cvm::real theta_ref = 88.0; /// Tolerance on the Calpha-Calpha angle - cvm::real theta_tol; + cvm::real theta_tol = 15.0; /// List of Calpha-Calpha angles std::vector theta; @@ -1146,25 +925,28 @@ protected: /// List of hydrogen bonds std::vector hb; - /// Contribution of the hb terms - cvm::real hb_coeff; + /// Contribution of the HB terms + cvm::real hb_coeff = 0.5; + + /// Cutoff for HB + cvm::real r0; + + /// Integer exponent of the HB numerator + int en = 6; + + /// Integer exponent of the HB denominator + int ed = 8; public: - alpha_angles(std::string const &conf); alpha_angles(); virtual ~alpha_angles(); + virtual int init(std::string const &conf); void calc_value(); void calc_gradients(); /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1183,20 +965,14 @@ protected: public: - dihedPC(std::string const &conf); dihedPC(); - virtual ~dihedPC(); - void calc_value(); - void calc_gradients(); + virtual ~dihedPC(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs - void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); - void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + virtual void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); + virtual void apply_force(colvarvalue const &force); }; @@ -1211,13 +987,16 @@ class colvar::orientation protected: /// Atom group - cvm::atom_group * atoms; + cvm::atom_group * atoms = nullptr; /// Center of geometry of the group cvm::atom_pos atoms_cog; /// Reference coordinates std::vector ref_pos; + /// Shifted atomic positions + std::vector shifted_pos; + /// Rotation object cvm::rotation rot; @@ -1225,45 +1004,50 @@ protected: /// quaternion, which may be annoying in the colvars trajectory cvm::quaternion ref_quat; + /// Rotation derivative + struct rotation_derivative_impl_; + std::unique_ptr rot_deriv_impl; + public: - orientation(std::string const &conf); orientation(); + virtual ~orientation(); virtual int init(std::string const &conf); - virtual ~orientation() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual void wrap(colvarvalue &x_unwrapped) const; }; - -/// \brief Colvar component: angle of rotation with respect to a set -/// of reference coordinates (colvarvalue::type_scalar type, range -/// [0:PI)) +/// Colvar component: angle of rotation with respect to a set of reference coordinates +/// (colvarvalue::type_scalar type, range [0:PI)) +/// This is also used to derive all other sub-rotation variables that return a scalar value class colvar::orientation_angle : public colvar::orientation { public: - orientation_angle(std::string const &conf); - virtual int init(std::string const &conf); + orientation_angle(); virtual ~orientation_angle() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1272,23 +1056,14 @@ public: /// of reference coordinates (colvarvalue::type_scalar type, range /// [-1:1]) class colvar::orientation_proj - : public colvar::orientation + : public colvar::orientation_angle { public: - orientation_proj(std::string const &conf); orientation_proj(); - virtual int init(std::string const &conf); virtual ~orientation_proj() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1296,7 +1071,7 @@ public: /// \brief Colvar component: projection of the orientation vector onto /// a predefined axis (colvarvalue::type_scalar type, range [-1:1]) class colvar::tilt - : public colvar::orientation + : public colvar::orientation_proj { protected: @@ -1304,18 +1079,11 @@ protected: public: - tilt(std::string const &conf); - virtual int init(std::string const &conf); + tilt(); virtual ~tilt() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1323,98 +1091,47 @@ public: /// \brief Colvar component: angle of rotation around a predefined /// axis (colvarvalue::type_scalar type, range [-PI:PI]) class colvar::spin_angle - : public colvar::orientation + : public colvar::tilt { -protected: - - cvm::rvector axis; - public: - spin_angle(std::string const &conf); spin_angle(); - virtual int init(std::string const &conf); virtual ~spin_angle() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_phi - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_phi(std::string const &conf); euler_phi(); - virtual int init(std::string const &conf); virtual ~euler_phi() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_psi - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_psi(std::string const &conf); euler_psi(); - virtual int init(std::string const &conf); virtual ~euler_psi() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_theta - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_theta(std::string const &conf); euler_theta(); - virtual int init(std::string const &conf); virtual ~euler_theta() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - // theta angle is a scalar variable and not periodic - // we need to override the virtual functions from orientation - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1428,33 +1145,29 @@ class colvar::rmsd protected: /// Atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Reference coordinates (for RMSD calculation only) /// Includes sets with symmetry permutations (n_permutations * n_atoms) std::vector ref_pos; /// Number of permutations of symmetry-related atoms - size_t n_permutations; + size_t n_permutations = 1; /// Index of the permutation yielding the smallest RMSD (0 for identity) - size_t best_perm_index; -public: + size_t best_perm_index = 0; - /// Constructor - rmsd(std::string const &conf); + /// Permutation RMSD input parsing + int init_permutation(std::string const &conf); + +public: + rmsd(); virtual ~rmsd() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1466,16 +1179,27 @@ class colvar::cartesian { protected: /// Atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Which Cartesian coordinates to include std::vector axes; public: - cartesian(std::string const &conf); cartesian(); virtual ~cartesian() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1487,18 +1211,11 @@ class colvar::alch_lambda protected: // No atom groups needed public: - alch_lambda(std::string const &conf); alch_lambda(); virtual ~alch_lambda() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1510,58 +1227,38 @@ class colvar::alch_Flambda protected: // No atom groups needed public: - alch_Flambda(std::string const &conf); alch_Flambda(); virtual ~alch_Flambda() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; -class colvar::componentDisabled - : public colvar::cvc -{ -public: - componentDisabled(std::string const & /* conf */) { - cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html"); - } - virtual ~componentDisabled() {} - virtual void calc_value() {} - virtual void calc_gradients() {} - virtual void apply_force(colvarvalue const & /* force */) {} -}; - - - -#if (__cplusplus >= 201103L) class colvar::CartesianBasedPath : public colvar::cvc { protected: + virtual void computeDistanceBetweenReferenceFrames(std::vector& result); virtual void computeDistanceToReferenceFrames(std::vector& result); /// Selected atoms - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Fitting options - bool has_user_defined_fitting; + bool has_user_defined_fitting = false; /// Reference frames std::vector> reference_frames; std::vector> reference_fitting_frames; /// Atom groups for RMSD calculation together with reference frames std::vector comp_atoms; /// Total number of reference frames - size_t total_reference_frames; + size_t total_reference_frames = 0; public: - CartesianBasedPath(std::string const &conf); + CartesianBasedPath(); virtual ~CartesianBasedPath(); + virtual int init(std::string const &conf); virtual void calc_value() = 0; - virtual void apply_force(colvarvalue const &force) = 0; + /// Redefined to raise error because this is an abstract type + virtual void apply_force(colvarvalue const &force); }; /// \brief Colvar component: alternative path collective variable using geometry, variable s @@ -1577,8 +1274,9 @@ protected: virtual void prepareVectors(); virtual void updateDistanceToReferenceFrames(); public: - gspath(std::string const &conf); + gspath(); virtual ~gspath() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1599,8 +1297,9 @@ protected: virtual void prepareVectors(); virtual void updateDistanceToReferenceFrames(); public: - gzpath(std::string const &conf); + gzpath(); virtual ~gzpath() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1618,11 +1317,23 @@ protected: protected: cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; public: - linearCombination(std::string const &conf); + linearCombination(); virtual ~linearCombination(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to allow arbitrary dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1631,7 +1342,7 @@ class colvar::customColvar : public colvar::linearCombination { protected: - bool use_custom_function; + bool use_custom_function = false; #ifdef LEPTON /// Vector of evaluators for custom functions using Lepton std::vector value_evaluators; @@ -1641,11 +1352,12 @@ protected: std::vector value_eval_var_refs; std::vector grad_eval_var_refs; /// Unused value that is written to when a variable simplifies out of a Lepton expression - double dev_null; + double dev_null = 0.0; #endif public: - customColvar(std::string const &conf); + customColvar(); virtual ~customColvar(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1663,17 +1375,27 @@ protected: /// If all sub-cvs use explicit gradients then we also use it bool use_explicit_gradients; /// Total number of reference frames - size_t total_reference_frames; + size_t total_reference_frames = 0; protected: virtual void computeDistanceToReferenceFrames(std::vector& result); /// Helper function to determine the distance between reference frames virtual void computeDistanceBetweenReferenceFrames(std::vector& result) const; cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; public: - CVBasedPath(std::string const &conf); + CVBasedPath(); virtual ~CVBasedPath(); + virtual int init(std::string const &conf); virtual void calc_value() = 0; - virtual void apply_force(colvarvalue const &force) = 0; + /// Redefined to raise error because this is an abstract type + virtual void apply_force(colvarvalue const &force); + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1688,8 +1410,9 @@ protected: virtual void updateDistanceToReferenceFrames(); virtual void prepareVectors(); public: - gspathCV(std::string const &conf); + gspathCV(); virtual ~gspathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1704,23 +1427,56 @@ protected: virtual void updateDistanceToReferenceFrames(); virtual void prepareVectors(); public: - gzpathCV(std::string const &conf); + gzpathCV(); virtual ~gzpathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); }; +struct ArithmeticPathImpl; +class colvar::aspath + : public colvar::CartesianBasedPath +{ +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; +public: + aspath(); + virtual ~aspath(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +class colvar::azpath + : public colvar::CartesianBasedPath +{ +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; +public: + azpath(); + virtual ~azpath(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; class colvar::aspathCV - : public colvar::CVBasedPath, public ArithmeticPathCV::ArithmeticPathBase + : public colvar::CVBasedPath { -protected: - virtual void updateDistanceToReferenceFrames(); +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; public: - aspathCV(std::string const &conf); + aspathCV(); virtual ~aspathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1728,13 +1484,15 @@ public: class colvar::azpathCV - : public colvar::CVBasedPath, public ArithmeticPathCV::ArithmeticPathBase + : public colvar::CVBasedPath { -protected: - virtual void updateDistanceToReferenceFrames(); +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; public: - azpathCV(std::string const &conf); + azpathCV(); virtual ~azpathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1745,6 +1503,7 @@ namespace neuralnetworkCV { class neuralNetworkCompute; } + class colvar::neuralNetwork : public linearCombination { @@ -1752,89 +1511,27 @@ protected: /// actual computation happens in neuralnetworkCV::neuralNetworkCompute std::unique_ptr nn; /// the index of nn output components - size_t m_output_index; + size_t m_output_index = 0; public: - neuralNetwork(std::string const &conf); + neuralNetwork(); virtual ~neuralNetwork(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to allow arbitrary dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; -#else // if the compiler doesn't support C++11 - -class colvar::linearCombination - : public colvar::componentDisabled -{ -public: - linearCombination(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::CartesianBasedPath - : public colvar::componentDisabled -{ -public: - CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::CVBasedPath - : public colvar::componentDisabled -{ -public: - CVBasedPath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gspath - : public colvar::componentDisabled -{ -public: - gspath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gzpath - : public colvar::componentDisabled -{ -public: - gzpath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gspathCV - : public colvar::componentDisabled -{ -public: - gspathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gzpathCV - : public colvar::componentDisabled -{ -public: - gzpathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::aspathCV - : public colvar::componentDisabled -{ -public: - aspathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::azpathCV - : public colvar::componentDisabled -{ -public: - azpathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::neuralNetwork - : public colvar::componentDisabled -{ -public: - neuralNetwork(std::string const &conf) : componentDisabled(conf) {} -}; - -#endif // C++11 checking - // \brief Colvar component: total value of a scalar map // (usually implemented as a grid by the simulation engine) @@ -1844,7 +1541,6 @@ class colvar::map_total public: map_total(); - map_total(std::string const &conf); virtual ~map_total() {} virtual int init(std::string const &conf); virtual void calc_value(); @@ -1857,13 +1553,13 @@ protected: std::string volmap_name; /// Numeric identifier of the map object (as used by the simulation engine) - int volmap_id; + int volmap_id = -1; /// Index of the map objet in the proxy arrays - int volmap_index; + int volmap_index = -1; /// Group of atoms selected internally (optional) - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Weights assigned to each atom (default: uniform weights) std::vector atom_weights; @@ -1871,36 +1567,4 @@ protected: -// metrics functions for cvc implementations - -// simple definitions of the distance functions; these are useful only -// for optimization (the type check performed in the default -// colvarcomp functions is skipped) - -// definitions assuming the scalar type - -#define simple_scalar_dist_functions(TYPE) \ - \ - \ - cvm::real colvar::TYPE::dist2(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return (x1.real_value - x2.real_value)*(x1.real_value - x2.real_value); \ - } \ - \ - \ - colvarvalue colvar::TYPE::dist2_lgrad(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return 2.0 * (x1.real_value - x2.real_value); \ - } \ - \ - \ - colvarvalue colvar::TYPE::dist2_rgrad(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return this->dist2_lgrad(x2, x1); \ - } \ - - #endif diff --git a/lib/colvars/colvarcomp_alchlambda.cpp b/lib/colvars/colvarcomp_alchlambda.cpp index 9f18bec776..a175ea43e8 100644 --- a/lib/colvars/colvarcomp_alchlambda.cpp +++ b/lib/colvars/colvarcomp_alchlambda.cpp @@ -12,13 +12,11 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::alch_lambda::alch_lambda(std::string const &conf) - : cvc(conf) +colvar::alch_lambda::alch_lambda() { set_function_type("alchLambda"); @@ -56,12 +54,9 @@ void colvar::alch_lambda::apply_force(colvarvalue const & /* force */) cvm::proxy->set_alch_lambda(x.real_value); } -simple_scalar_dist_functions(alch_lambda) - -colvar::alch_Flambda::alch_Flambda(std::string const &conf) - : cvc(conf) +colvar::alch_Flambda::alch_Flambda() { set_function_type("alch_Flambda"); @@ -103,4 +98,3 @@ void colvar::alch_Flambda::apply_force(colvarvalue const &force) cvm::proxy->indirect_lambda_biasing_force += d2E_dlambda2 * f; } -simple_scalar_dist_functions(alch_Flambda) diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp index d3f1bfd9aa..56894e9f5c 100644 --- a/lib/colvars/colvarcomp_angles.cpp +++ b/lib/colvars/colvarcomp_angles.cpp @@ -12,8 +12,7 @@ #include "colvarcomp.h" -colvar::angle::angle(std::string const &conf) - : cvc(conf) +colvar::angle::angle() { set_function_type("angle"); init_as_angle(); @@ -21,26 +20,25 @@ colvar::angle::angle(std::string const &conf) provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::angle::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); - init_total_force_params(conf); + error_code |= init_total_force_params(conf); + + return error_code; } -colvar::angle::angle(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3) +colvar::angle::angle(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3) : angle() { - set_function_type("angle"); - init_as_angle(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - group1 = new cvm::atom_group(std::vector(1, a1)); group2 = new cvm::atom_group(std::vector(1, a2)); group3 = new cvm::atom_group(std::vector(1, a3)); @@ -120,52 +118,6 @@ void colvar::angle::calc_Jacobian_derivative() } -void colvar::angle::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(angle) - - - -colvar::dipole_angle::dipole_angle(std::string const &conf) - : cvc(conf) -{ - set_function_type("dipoleAngle"); - init_as_angle(); - - group1 = parse_group(conf, "group1"); - group2 = parse_group(conf, "group2"); - group3 = parse_group(conf, "group3"); - - init_total_force_params(conf); -} - - -colvar::dipole_angle::dipole_angle(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3) -{ - set_function_type("dipoleAngle"); - init_as_angle(); - - group1 = new cvm::atom_group(std::vector(1, a1)); - group2 = new cvm::atom_group(std::vector(1, a2)); - group3 = new cvm::atom_group(std::vector(1, a3)); - register_atom_group(group1); - register_atom_group(group2); - register_atom_group(group3); -} - colvar::dipole_angle::dipole_angle() { @@ -174,6 +126,19 @@ colvar::dipole_angle::dipole_angle() } +int colvar::dipole_angle::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + group1 = parse_group(conf, "group1"); + group2 = parse_group(conf, "group2"); + group3 = parse_group(conf, "group3"); + + error_code |= init_total_force_params(conf); + return error_code; +} + + void colvar::dipole_angle::calc_value() { cvm::atom_pos const g1_pos = group1->center_of_mass(); @@ -229,52 +194,35 @@ void colvar::dipole_angle::calc_gradients() } -void colvar::dipole_angle::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(dipole_angle) - - - -colvar::dihedral::dihedral(std::string const &conf) - : cvc(conf) +colvar::dihedral::dihedral() { set_function_type("dihedral"); init_as_periodic_angle(); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::dihedral::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); group4 = parse_group(conf, "group4"); - init_total_force_params(conf); + error_code |= init_total_force_params(conf); + return error_code; } -colvar::dihedral::dihedral(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3, +colvar::dihedral::dihedral(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3, cvm::atom const &a4) + : dihedral() { - set_function_type("dihedral"); - init_as_periodic_angle(); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - b_1site_force = false; group1 = new cvm::atom_group(std::vector(1, a1)); @@ -288,16 +236,6 @@ colvar::dihedral::dihedral(cvm::atom const &a1, } -colvar::dihedral::dihedral() -{ - set_function_type("dihedral"); - init_as_periodic_angle(); - enable(f_cvc_periodic); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); -} - - void colvar::dihedral::calc_value() { cvm::atom_pos const g1_pos = group1->center_of_mass(); @@ -323,7 +261,7 @@ void colvar::dihedral::calc_value() cvm::real const sin_phi = n1 * r34 * r23.norm(); x.real_value = (180.0/PI) * cvm::atan2(sin_phi, cos_phi); - this->wrap(x); + wrap(x); } @@ -349,7 +287,7 @@ void colvar::dihedral::calc_gradients() A *= rA; cvm::rvector const dcosdA = rA*(cos_phi*A-B); cvm::rvector const dcosdB = rB*(cos_phi*B-A); - rA = 1.0; + // rA = 1.0; cvm::real const K = (1.0/sin_phi) * (180.0/PI); @@ -363,7 +301,7 @@ void colvar::dihedral::calc_gradients() C *= rC; cvm::rvector const dsindC = rC*(sin_phi*C-B); cvm::rvector const dsindB = rB*(sin_phi*B-C); - rC = 1.0; + // rC = 1.0; cvm::real const K = (-1.0/cos_phi) * (180.0/PI); @@ -439,81 +377,22 @@ void colvar::dihedral::calc_Jacobian_derivative() } -void colvar::dihedral::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); - - if (!group4->noforce) - group4->apply_colvar_force(force.real_value); -} - - -// metrics functions for cvc implementations with a periodicity - -cvm::real colvar::dihedral::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::dihedral::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::dihedral::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::dihedral::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } -} - - -colvar::polar_theta::polar_theta(std::string const &conf) - : cvc(conf) -{ - set_function_type("polarTheta"); - enable(f_cvc_com_based); - - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); - x.type(colvarvalue::type_scalar); -} - colvar::polar_theta::polar_theta() { + r = theta = phi = 0.0; set_function_type("polarTheta"); - x.type(colvarvalue::type_scalar); + enable(f_cvc_com_based); + init_as_angle(); +} + + +int colvar::polar_theta::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + error_code |= init_total_force_params(conf); + return error_code; } @@ -540,35 +419,25 @@ void colvar::polar_theta::calc_gradients() } -void colvar::polar_theta::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(polar_theta) - - -colvar::polar_phi::polar_phi(std::string const &conf) - : cvc(conf) -{ - set_function_type("polarPhi"); - init_as_periodic_angle(); - enable(f_cvc_com_based); - - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); -} - colvar::polar_phi::polar_phi() { + r = theta = phi = 0.0; set_function_type("polarPhi"); + enable(f_cvc_com_based); init_as_periodic_angle(); } +int colvar::polar_phi::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + error_code |= init_total_force_params(conf); + return error_code; +} + + void colvar::polar_phi::calc_value() { cvm::rvector pos = atoms->center_of_mass(); @@ -587,55 +456,3 @@ void colvar::polar_phi::calc_gradients() (180.0/PI) * cvm::cos(phi) / (r*cvm::sin(theta)), 0.)); } - - -void colvar::polar_phi::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - -// Same as dihedral, for polar_phi - -cvm::real colvar::polar_phi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::polar_phi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::polar_phi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::polar_phi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} diff --git a/lib/colvars/colvarcomp_apath.cpp b/lib/colvars/colvarcomp_apath.cpp index ab759e9dea..9e8256957d 100644 --- a/lib/colvars/colvarcomp_apath.cpp +++ b/lib/colvars/colvarcomp_apath.cpp @@ -1,78 +1,312 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. -#include #include #include -#include +#include #include +#include -#include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_arithmeticpath.h" -colvar::aspathCV::aspathCV(std::string const &conf): CVBasedPath(conf) { + +struct ArithmeticPathImpl: public ArithmeticPathCV::ArithmeticPathBase { + std::vector> frame_element_distances; + std::vector> dsdx; + std::vector> dzdx; + template + void updateCartesianDistanceToReferenceFrames(T* obj) { + for (size_t i_frame = 0; i_frame < obj->reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < obj->atoms->size(); ++i_atom) { + frame_element_distances[i_frame][i_atom] = (*(obj->comp_atoms[i_frame]))[i_atom].pos - obj->reference_frames[i_frame][i_atom]; + } + } + } + template + void updateCVDistanceToReferenceFrames(T* obj) { + for (size_t i_cv = 0; i_cv < obj->cv.size(); ++i_cv) { + obj->cv[i_cv]->calc_value(); + } + for (size_t i_frame = 0; i_frame < obj->ref_cv.size(); ++i_frame) { + for (size_t i_cv = 0; i_cv < obj->cv.size(); ++i_cv) { + colvarvalue ref_cv_value(obj->ref_cv[i_frame][i_cv]); + colvarvalue current_cv_value(obj->cv[i_cv]->value()); + if (current_cv_value.type() == colvarvalue::type_scalar) { + frame_element_distances[i_frame][i_cv] = 0.5 * obj->cv[i_cv]->dist2_lgrad(obj->cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, obj->cv[i_cv]->sup_np)), ref_cv_value.real_value); + } else { + frame_element_distances[i_frame][i_cv] = 0.5 * obj->cv[i_cv]->dist2_lgrad(obj->cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + } + } + } + } + ArithmeticPathImpl(size_t p_num_elements, size_t p_total_frames, cvm::real p_lambda, const std::vector& p_weights) { + ArithmeticPathCV::ArithmeticPathBase::initialize(p_num_elements, p_total_frames, p_lambda, p_weights); + frame_element_distances.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + dsdx.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + dzdx.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + } + cvm::real get_lambda() const {return lambda;} + cvm::real compute_s() { + cvm::real s; + computeValue(frame_element_distances, &s, nullptr); + return s; + } + cvm::real compute_z() { + cvm::real z; + computeValue(frame_element_distances, nullptr, &z); + return z; + } + void compute_s_derivatives() { + computeDerivatives(frame_element_distances, &dsdx, nullptr); + } + void compute_z_derivatives() { + computeDerivatives(frame_element_distances, nullptr, &dzdx); + } + // for debug gradients of implicit sub CVs + template + colvarvalue compute_s_analytical_derivative_ij(size_t i, size_t j, cvm::real eps, T* obj) const { + ArithmeticPathImpl tmp_left(*this), tmp_right(*this); + const size_t value_size = frame_element_distances[i][j].size(); + colvarvalue result(frame_element_distances[i][j].type()); + colvarvalue ref_cv_value(obj->ref_cv[i][j]); + for (size_t k = 0; k < value_size; ++k) { + // get the current CV value + colvarvalue current_cv_value(obj->cv[j]->value()); + // save the old values in frame element distance matrices + const auto saved_left = tmp_left.frame_element_distances[i][j][k]; + const auto saved_right = tmp_right.frame_element_distances[i][j][k]; + // update frame element distance matrices + if (current_cv_value.type() == colvarvalue::type_scalar) { + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value - eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value + eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + } else { + current_cv_value[k] -= eps; + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + current_cv_value[k] += eps + eps; + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + } + const cvm::real s_left = tmp_left.compute_s(); + const cvm::real s_right = tmp_right.compute_s(); + result[k] = (s_right - s_left) / (2.0 * eps); + tmp_left.frame_element_distances[i][j][k] = saved_left; + tmp_right.frame_element_distances[i][j][k] = saved_right; + } + return result; + } + template + colvarvalue compute_z_analytical_derivative_ij(size_t i, size_t j, cvm::real eps, T* obj) const { + ArithmeticPathImpl tmp_left(*this), tmp_right(*this); + const size_t value_size = frame_element_distances[i][j].size(); + colvarvalue result(frame_element_distances[i][j].type()); + colvarvalue ref_cv_value(obj->ref_cv[i][j]); + for (size_t k = 0; k < value_size; ++k) { + // get the current CV value + colvarvalue current_cv_value(obj->cv[j]->value()); + // save the old values in frame element distance matrices + const auto saved_left = tmp_left.frame_element_distances[i][j][k]; + const auto saved_right = tmp_right.frame_element_distances[i][j][k]; + // update frame element distance matrices + if (current_cv_value.type() == colvarvalue::type_scalar) { + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value - eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value + eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + } else { + current_cv_value[k] -= eps; + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + current_cv_value[k] += eps + eps; + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + } + const cvm::real z_left = tmp_left.compute_z(); + const cvm::real z_right = tmp_right.compute_z(); + result[k] = (z_right - z_left) / (2.0 * eps); + tmp_left.frame_element_distances[i][j][k] = saved_left; + tmp_right.frame_element_distances[i][j][k] = saved_right; + } + return result; + } +}; + +colvar::aspath::aspath() +{ + set_function_type("aspath"); + x.type(colvarvalue::type_scalar); +} + + +int colvar::aspath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + const size_t num_atoms = atoms->size(); + std::vector p_weights(num_atoms, std::sqrt(1.0 / num_atoms)); + // ArithmeticPathCV::ArithmeticPathBase::initialize(num_atoms, total_reference_frames, p_lambda, reference_frames[0], p_weights); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(num_atoms, total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + return error_code; +} + +colvar::aspath::~aspath() {} + +void colvar::aspath::calc_value() { + if (impl_->get_lambda() < 0) { + // this implies that the user may not set a valid lambda value + // so recompute it by the suggested value in Parrinello's paper + cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); + cvm::log("This component (aspath) will recompute a value for lambda following the suggestion in the origin paper.\n"); + std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); + computeDistanceBetweenReferenceFrames(rmsd_between_refs); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); + } + impl_->updateCartesianDistanceToReferenceFrames(this); + x = impl_->compute_s(); +} + +void colvar::aspath::calc_gradients() { + impl_->compute_s_derivatives(); + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + (*(comp_atoms[i_frame]))[i_atom].grad += impl_->dsdx[i_frame][i_atom]; + } + } +} + +void colvar::aspath::apply_force(colvarvalue const &force) { + cvm::real const &F = force.real_value; + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + (*(comp_atoms[i_frame])).apply_colvar_force(F); + } +} + +colvar::azpath::azpath() +{ + set_function_type("azpath"); + x.type(colvarvalue::type_scalar); +} + +int colvar::azpath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + x.type(colvarvalue::type_scalar); + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + const size_t num_atoms = atoms->size(); + std::vector p_weights(num_atoms, std::sqrt(1.0 / num_atoms)); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(num_atoms, total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + return error_code; +} + +colvar::azpath::~azpath() {} + +void colvar::azpath::calc_value() { + if (impl_->get_lambda() < 0) { + // this implies that the user may not set a valid lambda value + // so recompute it by the suggested value in Parrinello's paper + cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); + cvm::log("This component (azpath) will recompute a value for lambda following the suggestion in the origin paper.\n"); + std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); + computeDistanceBetweenReferenceFrames(rmsd_between_refs); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); + } + impl_->updateCartesianDistanceToReferenceFrames(this); + x = impl_->compute_z(); +} + +void colvar::azpath::calc_gradients() { + impl_->compute_z_derivatives(); + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + (*(comp_atoms[i_frame]))[i_atom].grad += impl_->dzdx[i_frame][i_atom]; + } + } +} + +void colvar::azpath::apply_force(colvarvalue const &force) { + cvm::real const &F = force.real_value; + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + (*(comp_atoms[i_frame])).apply_colvar_force(F); + } +} + +colvar::aspathCV::aspathCV() +{ set_function_type("aspathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::aspathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); std::vector p_weights(cv.size(), 1.0); get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); - x.type(colvarvalue::type_scalar); use_explicit_gradients = true; cvm::real p_lambda; get_keyval(conf, "lambda", p_lambda, -1.0); - ArithmeticPathCV::ArithmeticPathBase::initialize(cv.size(), total_reference_frames, p_lambda, ref_cv[0], p_weights); - cvm::log(std::string("Lambda is ") + cvm::to_str(lambda) + std::string("\n")); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(cv.size(), total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { use_explicit_gradients = false; } - cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(weights[i_cv]) + std::string("\n")); + cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(p_weights[i_cv]) + std::string("\n")); } + return error_code; } -void colvar::aspathCV::updateDistanceToReferenceFrames() { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - cv[i_cv]->calc_value(); - } - for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); - colvarvalue current_cv_value(cv[i_cv]->value()); - if (current_cv_value.type() == colvarvalue::type_scalar) { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); - } else { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); - } - } - } -} +colvar::aspathCV::~aspathCV() {} void colvar::aspathCV::calc_value() { - if (lambda < 0) { + if (impl_->get_lambda() < 0) { // this implies that the user may not set a valid lambda value // so recompute it by the suggested value in Parrinello's paper cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); cvm::log("This component (aspathCV) will recompute a value for lambda following the suggestion in the origin paper.\n"); std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); computeDistanceBetweenReferenceFrames(rmsd_between_refs); - reComputeLambda(rmsd_between_refs); - cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(lambda)); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); } - computeValue(); - x = s; + impl_->updateCVDistanceToReferenceFrames(this); + x = impl_->compute_s(); } void colvar::aspathCV::calc_gradients() { - computeDerivatives(); + impl_->compute_s_derivatives(); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { cv[i_cv]->calc_gradients(); if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + // sum up derivatives with respect to all frames + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + // dsdx is the derivative of s with respect to the m-th frame + grad += impl_->dsdx[m_frame][i_cv]; + } for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { - (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = dsdx[i_cv][j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = grad[j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; } } } @@ -88,97 +322,137 @@ void colvar::aspathCV::apply_force(colvarvalue const &force) { } } else { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); - colvarvalue cv_force = dsdx[i_cv] * force.real_value * factor_polynomial; - cv[i_cv]->apply_force(cv_force); - } - } -} - -colvar::aspathCV::~aspathCV() {} - -colvar::azpathCV::azpathCV(std::string const &conf): CVBasedPath(conf) { - set_function_type("azpathCV"); - cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); - std::vector p_weights(cv.size(), 1.0); - get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); - x.type(colvarvalue::type_scalar); - use_explicit_gradients = true; - cvm::real p_lambda; - get_keyval(conf, "lambda", p_lambda, -1.0); - ArithmeticPathCV::ArithmeticPathBase::initialize(cv.size(), total_reference_frames, p_lambda, ref_cv[0], p_weights); - cvm::log(std::string("Lambda is ") + cvm::to_str(lambda) + std::string("\n")); - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { - use_explicit_gradients = false; - } - cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(weights[i_cv]) + std::string("\n")); - } -} - -void colvar::azpathCV::updateDistanceToReferenceFrames() { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - cv[i_cv]->calc_value(); - } - for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); - colvarvalue current_cv_value(cv[i_cv]->value()); - if (current_cv_value.type() == colvarvalue::type_scalar) { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); - } else { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + // dsdx is the derivative of s with respect to the m-th frame + grad += impl_->dsdx[m_frame][i_cv]; + } + grad *= factor_polynomial; + cv[i_cv]->apply_force(force.real_value * grad); + // try my best to debug gradients even if the sub-CVs do not have explicit gradients + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Debugging gradients for " + description + + " with respect to sub-CV " + cv[i_cv]->description + + ", which has no explicit gradient with respect to its own input(s)"); + colvarvalue analytical_grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + analytical_grad += impl_->compute_s_analytical_derivative_ij( + m_frame, i_cv, cvm::debug_gradients_step_size, this); + } + cvm::log("dx(actual) = "+cvm::to_str(analytical_grad, 21, 14)+"\n"); + cvm::log("dx(interp) = "+cvm::to_str(grad, 21, 14)+"\n"); + cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+ + cvm::to_str((analytical_grad - grad).norm() / + (analytical_grad).norm(), 12, 5)+"\n"); } } } } +colvar::azpathCV::azpathCV() +{ + set_function_type("azpathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::azpathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + std::vector p_weights(cv.size(), 1.0); + get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); + use_explicit_gradients = true; + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(cv.size(), total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(p_weights[i_cv]) + std::string("\n")); + } + return error_code; +} + void colvar::azpathCV::calc_value() { - if (lambda < 0) { + if (impl_->get_lambda() < 0) { // this implies that the user may not set a valid lambda value // so recompute it by the suggested value in Parrinello's paper cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); cvm::log("This component (azpathCV) will recompute a value for lambda following the suggestion in the origin paper.\n"); std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); computeDistanceBetweenReferenceFrames(rmsd_between_refs); - reComputeLambda(rmsd_between_refs); - cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(lambda)); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); } - computeValue(); - x = z; + impl_->updateCVDistanceToReferenceFrames(this); + x = impl_->compute_z(); } void colvar::azpathCV::calc_gradients() { - computeDerivatives(); + impl_->compute_z_derivatives(); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { cv[i_cv]->calc_gradients(); if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + // sum up derivatives with respect to all frames + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + // dzdx is the derivative of z with respect to the m-th frame + grad += impl_->dzdx[m_frame][i_cv]; + } for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { - (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = dzdx[i_cv][j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = grad[j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; } } } - } } } void colvar::azpathCV::apply_force(colvarvalue const &force) { + // the PCV component itself is a scalar, so force should be scalar for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); } } else { - cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); - const colvarvalue cv_force = dzdx[i_cv] * force.real_value * factor_polynomial; - cv[i_cv]->apply_force(cv_force); + const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + // dzdx is the derivative of z with respect to the m-th frame + grad += impl_->dzdx[m_frame][i_cv]; + } + grad *= factor_polynomial; + cv[i_cv]->apply_force(force.real_value * grad); + // try my best to debug gradients even if the sub-CVs do not have explicit gradients + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Debugging gradients for " + description + + " with respect to sub-CV " + cv[i_cv]->description + + ", which has no explicit gradient with respect to its own input(s)"); + colvarvalue analytical_grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + analytical_grad += impl_->compute_z_analytical_derivative_ij( + m_frame, i_cv, cvm::debug_gradients_step_size, this); + } + cvm::log("dx(actual) = "+cvm::to_str(analytical_grad, 21, 14)+"\n"); + cvm::log("dx(interp) = "+cvm::to_str(grad, 21, 14)+"\n"); + cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+ + cvm::to_str((analytical_grad - grad).norm() / + (analytical_grad).norm(), 12, 5)+"\n"); + } } } } colvar::azpathCV::~azpathCV() {} -#endif diff --git a/lib/colvars/colvarcomp_combination.cpp b/lib/colvars/colvarcomp_combination.cpp index 64745b6472..01c7ffc320 100644 --- a/lib/colvars/colvarcomp_combination.cpp +++ b/lib/colvars/colvarcomp_combination.cpp @@ -1,4 +1,4 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: @@ -9,14 +9,26 @@ #include "colvarcomp.h" -colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) { + +colvar::linearCombination::linearCombination() +{ + set_function_type("linearCombination"); +} + + +int colvar::linearCombination::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Lookup all available sub-cvcs for (auto it_cv_map = colvar::get_global_cvc_map().begin(); it_cv_map != colvar::get_global_cvc_map().end(); ++it_cv_map) { if (key_lookup(conf, it_cv_map->first.c_str())) { std::vector sub_cvc_confs; get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { - cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + cv.push_back((it_cv_map->second)()); + cv.back()->init(*(it_sub_cvc_conf)); } } } @@ -29,26 +41,11 @@ colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) } // Show useful error messages and prevent crashes if no sub CVC is found if (cv.size() == 0) { - cvm::error("Error: the CV " + name + - " expects one or more nesting components.\n"); - return; + return cvm::error("Error: the CV " + name + " expects one or more nesting components.\n", + COLVARS_INPUT_ERROR); } else { - // TODO: Maybe we can add an option to allow mixing scalar and vector types, - // but that's a bit complicated so we just require a consistent type - // of nesting CVs. x.type(cv[0]->value()); x.reset(); - for (size_t i_cv = 1; i_cv < cv.size(); ++i_cv) { - const auto type_i = cv[i_cv]->value().type(); - if (type_i != x.type()) { - cvm::error("Error: the type of sub-CVC " + cv[i_cv]->name + - " is " + colvarvalue::type_desc(type_i) + ", which is " - "different to the type of the first sub-CVC. Currently " - "only sub-CVCs of the same type are supported to be " - "nested.\n"); - return; - } - } } use_explicit_gradients = true; for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { @@ -59,6 +56,7 @@ colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) if (!use_explicit_gradients) { disable(f_cvc_explicit_gradient); } + return error_code; } cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const { @@ -138,8 +136,42 @@ void colvar::linearCombination::apply_force(colvarvalue const &force) { } } -colvar::customColvar::customColvar(std::string const &conf): linearCombination(conf) { - use_custom_function = false; + +cvm::real colvar::linearCombination::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::linearCombination::dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::linearCombination::dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + +void colvar::linearCombination::wrap(colvarvalue & /* x_unwrapped */) const {} + + + +colvar::customColvar::customColvar() +{ + set_function_type("customColvar"); +} + + +int colvar::customColvar::init(std::string const &conf) +{ + int error_code = linearCombination::init(conf); + if (error_code != COLVARS_OK) return error_code; + // code swipe from colvar::init_custom_function std::string expr_in, expr; size_t pos = 0; // current position in config string @@ -160,7 +192,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c pexpr = Lepton::Parser::parse(expr); pexprs.push_back(pexpr); } catch (...) { - cvm::error("Error parsing expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error parsing expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); } try { value_evaluators.push_back(new Lepton::CompiledExpression(pexpr.createCompiledExpression())); @@ -178,7 +210,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c } } } catch (...) { - cvm::error("Error compiling expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error compiling expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); } } while (key_lookup(conf, "customFunction", &expr_in, &pos)); // Now define derivative with respect to each scalar sub-component @@ -203,7 +235,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c } } if (value_evaluators.size() == 0) { - cvm::error("Error: no custom function defined.\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: no custom function defined.\n", COLVARS_INPUT_ERROR); } if (value_evaluators.size() != 1) { x.type(colvarvalue::type_vector); @@ -211,14 +243,17 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c x.type(colvarvalue::type_scalar); } #else - cvm::error("customFunction requires the Lepton library, but it is not enabled during compilation.\n" - "Please refer to the Compilation Notes section of the Colvars manual for more information.\n", - COLVARS_INPUT_ERROR); + return cvm::error( + "customFunction requires the Lepton library, but it is not enabled during compilation.\n" + "Please refer to the Compilation Notes section of the Colvars manual for more " + "information.\n", + COLVARS_NOT_IMPLEMENTED); #endif } else { cvm::log("Warning: no customFunction specified.\n"); cvm::log("Warning: use linear combination instead.\n"); } + return error_code; } colvar::customColvar::~customColvar() { @@ -317,7 +352,8 @@ void colvar::customColvar::apply_force(colvarvalue const &force) { } } else { const colvarvalue& current_cv_value = cv[i_cv]->value(); - colvarvalue cv_force(current_cv_value.type()); + colvarvalue cv_force(current_cv_value); + cv_force.reset(); const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem) { for (size_t c = 0; c < x.size(); ++c) { @@ -340,5 +376,3 @@ void colvar::customColvar::apply_force(colvarvalue const &force) { #endif } } - -#endif // __cplusplus >= 201103L diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 3d618ff805..63418050d0 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -8,7 +8,6 @@ // Colvars repository at GitHub. #include "colvarmodule.h" -#include "colvarparse.h" #include "colvaratoms.h" #include "colvarvalue.h" #include "colvar.h" @@ -90,48 +89,47 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, } -colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), pairlist(NULL) - +colvar::coordnum::coordnum() { set_function_type("coordNum"); x.type(colvarvalue::type_scalar); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(4.0); + r0_vec = cvm::rvector(proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0)); +} + + +int colvar::coordnum::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - if (group1 == NULL || group2 == NULL) { - cvm::error("Error: failed to initialize atom groups.\n", - COLVARS_INPUT_ERROR); - return; + if (!group1 || !group2) { + return error_code | COLVARS_INPUT_ERROR; } if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) { - cvm::error("Error: group1 and group2 share a common atom (number: " + - cvm::to_str(atom_number) + ")\n", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error( + "Error: group1 and group2 share a common atom (number: " + cvm::to_str(atom_number) + ")\n", + COLVARS_INPUT_ERROR); } if (group1->b_dummy) { - cvm::error("Error: only group2 is allowed to be a dummy atom\n", - COLVARS_INPUT_ERROR); - return; + error_code |= + cvm::error("Error: only group2 is allowed to be a dummy atom\n", COLVARS_INPUT_ERROR); } - bool const b_isotropic = get_keyval(conf, "cutoff", r0, - cvm::real(proxy->angstrom_to_internal(4.0))); + bool const b_isotropic = get_keyval(conf, "cutoff", r0, r0); - if (get_keyval(conf, "cutoff3", r0_vec, - cvm::rvector(proxy->angstrom_to_internal(4.0), - proxy->angstrom_to_internal(4.0), - proxy->angstrom_to_internal(4.0)))) { + if (get_keyval(conf, "cutoff3", r0_vec, r0_vec)) { if (b_isotropic) { - cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" " - "at the same time.\n", - COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" " + "at the same time.\n", + COLVARS_INPUT_ERROR); } b_anisotropic = true; @@ -141,17 +139,17 @@ colvar::coordnum::coordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: negative exponent(s) provided.\n", + COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -160,14 +158,14 @@ colvar::coordnum::coordnum(std::string const &conf) get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); - get_keyval(conf, "tolerance", tolerance, 0.0); + get_keyval(conf, "tolerance", tolerance, tolerance); if (tolerance > 0) { cvm::main()->cite_feature("coordNum pairlist"); - get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + get_keyval(conf, "pairListFrequency", pairlist_freq, pairlist_freq); if ( ! (pairlist_freq > 0) ) { - cvm::error("Error: non-positive pairlistfrequency provided.\n", - COLVARS_INPUT_ERROR); - return; // and do not allocate the pairlists below + return cvm::error("Error: non-positive pairlistfrequency provided.\n", + COLVARS_INPUT_ERROR); + // return and do not allocate the pairlists below } if (b_group2_center_only) { pairlist = new bool[group1->size()]; @@ -181,12 +179,14 @@ colvar::coordnum::coordnum(std::string const &conf) static_cast(group1->size()) : static_cast(group1->size() * group2->size())); + + return error_code; } colvar::coordnum::~coordnum() { - if (pairlist != NULL) { + if (pairlist) { delete [] pairlist; } } @@ -285,25 +285,23 @@ void colvar::coordnum::calc_gradients() } -void colvar::coordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(coordnum) - - // h_bond member functions -colvar::h_bond::h_bond(std::string const &conf) -: cvc(conf) +colvar::h_bond::h_bond() { + colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(3.3); + set_function_type("hBond"); + x.type(colvarvalue::type_scalar); + init_scalar_boundaries(0.0, 1.0); +} + + +int colvar::h_bond::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (cvm::debug()) cvm::log("Initializing h_bond object.\n"); @@ -311,15 +309,12 @@ colvar::h_bond::h_bond(std::string const &conf) x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - colvarproxy *proxy = cvm::main()->proxy; - int a_num = -1, d_num = -1; get_keyval(conf, "acceptor", a_num, a_num); get_keyval(conf, "donor", d_num, a_num); if ( (a_num == -1) || (d_num == -1) ) { - cvm::error("Error: either acceptor or donor undefined.\n"); - return; + error_code |= cvm::error("Error: either acceptor or donor undefined.\n", COLVARS_INPUT_ERROR); } cvm::atom acceptor = cvm::atom(a_num); @@ -328,34 +323,34 @@ colvar::h_bond::h_bond(std::string const &conf) atom_groups[0]->add_atom(acceptor); atom_groups[0]->add_atom(donor); - get_keyval(conf, "cutoff", r0, proxy->angstrom_to_internal(3.3)); - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 8); + get_keyval(conf, "cutoff", r0, r0); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (cvm::debug()) cvm::log("Done initializing h_bond object.\n"); + + return error_code; } colvar::h_bond::h_bond(cvm::atom const &acceptor, cvm::atom const &donor, cvm::real r0_i, int en_i, int ed_i) - : r0(r0_i), en(en_i), ed(ed_i) + : h_bond() { - set_function_type("hBond"); - x.type(colvarvalue::type_scalar); - init_scalar_boundaries(0.0, 1.0); - + r0 = r0_i; + en = en_i; + ed = ed_i; register_atom_group(new cvm::atom_group); atom_groups[0]->add_atom(acceptor); atom_groups[0]->add_atom(donor); @@ -385,64 +380,63 @@ void colvar::h_bond::calc_gradients() } -void colvar::h_bond::apply_force(colvarvalue const &force) -{ - (atom_groups[0])->apply_colvar_force(force); -} - -simple_scalar_dist_functions(h_bond) - - - -colvar::selfcoordnum::selfcoordnum(std::string const &conf) - : cvc(conf), pairlist(NULL) +colvar::selfcoordnum::selfcoordnum() { set_function_type("selfCoordNum"); x.type(colvarvalue::type_scalar); + r0 = cvm::main()->proxy->angstrom_to_internal(4.0); +} - colvarproxy *proxy = cvm::main()->proxy; + +int colvar::selfcoordnum::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); - get_keyval(conf, "cutoff", r0, cvm::real(proxy->angstrom_to_internal(4.0))); - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); - - - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if (!group1 || group1->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + get_keyval(conf, "cutoff", r0, r0); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); + + + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); + } + + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } - get_keyval(conf, "tolerance", tolerance, 0.0); + get_keyval(conf, "tolerance", tolerance, tolerance); if (tolerance > 0) { - get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + get_keyval(conf, "pairListFrequency", pairlist_freq, pairlist_freq); if ( ! (pairlist_freq > 0) ) { - cvm::error("Error: non-positive pairlistfrequency provided.\n", - COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: non-positive pairlistfrequency provided.\n", + COLVARS_INPUT_ERROR); } pairlist = new bool[(group1->size()-1) * (group1->size()-1)]; } init_scalar_boundaries(0.0, static_cast((group1->size()-1) * (group1->size()-1))); + + return error_code; } colvar::selfcoordnum::~selfcoordnum() { - if (pairlist != NULL) { + if (pairlist) { delete [] pairlist; } } @@ -527,44 +521,36 @@ void colvar::selfcoordnum::calc_gradients() } -void colvar::selfcoordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) { - group1->apply_colvar_force(force.real_value); - } -} - -simple_scalar_dist_functions(selfcoordnum) - - - -// groupcoordnum member functions -colvar::groupcoordnum::groupcoordnum(std::string const &conf) - : distance(conf), b_anisotropic(false) +colvar::groupcoordnum::groupcoordnum() { set_function_type("groupCoord"); x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(4.0); + r0_vec = cvm::rvector(proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0)); +} + + +int colvar::groupcoordnum::init(std::string const &conf) +{ + int error_code = distance::init(conf); // group1 and group2 are already initialized by distance() if (group1->b_dummy || group2->b_dummy) { - cvm::error("Error: neither group can be a dummy atom\n"); - return; + return cvm::error("Error: neither group can be a dummy atom\n", COLVARS_INPUT_ERROR); } - bool const b_scale = get_keyval(conf, "cutoff", r0, - cvm::real(proxy->angstrom_to_internal(4.0))); - - if (get_keyval(conf, "cutoff3", r0_vec, - cvm::rvector(4.0, 4.0, 4.0), parse_silent)) { + bool const b_scale = get_keyval(conf, "cutoff", r0, r0); + if (get_keyval(conf, "cutoff3", r0_vec, r0_vec)) { if (b_scale) { - cvm::error("Error: cannot specify \"scale\" and " - "\"scale3\" at the same time.\n"); - return; + error_code |= + cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" at the same time.\n", + COLVARS_INPUT_ERROR); } b_anisotropic = true; // remove meaningless negative signs @@ -573,23 +559,23 @@ colvar::groupcoordnum::groupcoordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } + return error_code; } @@ -640,16 +626,3 @@ void colvar::groupcoordnum::calc_gradients() group1->set_weighted_gradient(group1_com_atom.grad); group2->set_weighted_gradient(group2_com_atom.grad); } - - -void colvar::groupcoordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(groupcoordnum) diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index d96cb33482..319190c385 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -11,14 +11,12 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_rotation_derivative.h" - -colvar::distance::distance(std::string const &conf) - : cvc(conf) +colvar::distance::distance() { set_function_type("distance"); init_as_distance(); @@ -26,23 +24,23 @@ colvar::distance::distance(std::string const &conf) provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::distance::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - init_total_force_params(conf); -} + if (!group1 || !group2) { + return error_code | COLVARS_INPUT_ERROR; + } + error_code |= init_total_force_params(conf); -colvar::distance::distance() - : cvc() -{ - set_function_type("distance"); - init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); + return error_code; } @@ -84,35 +82,10 @@ void colvar::distance::calc_Jacobian_derivative() } -void colvar::distance::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance) - - - -colvar::distance_vec::distance_vec(std::string const &conf) - : distance(conf) -{ - set_function_type("distanceVec"); - enable(f_cvc_com_based); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_3vector); -} - colvar::distance_vec::distance_vec() - : distance() { set_function_type("distanceVec"); - enable(f_cvc_com_based); disable(f_cvc_explicit_gradient); x.type(colvarvalue::type_3vector); } @@ -146,48 +119,47 @@ void colvar::distance_vec::apply_force(colvarvalue const &force) } -cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, - colvarvalue const &x2) const +cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); + if (is_enabled(f_cvc_pbc_minimum_image)) { + return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); + } + return (x2.rvector_value - x1.rvector_value).norm2(); } -colvarvalue colvar::distance_vec::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_vec::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + if (is_enabled(f_cvc_pbc_minimum_image)) { + return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + } + return 2.0 * (x2.rvector_value - x1.rvector_value); } -colvarvalue colvar::distance_vec::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_vec::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + return distance_vec::dist2_lgrad(x2, x1); } +void colvar::distance_vec::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::distance_z::distance_z(std::string const &conf) - : cvc(conf) + +colvar::distance_z::distance_z() { set_function_type("distanceZ"); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); + provide(f_cvc_periodic); x.type(colvarvalue::type_scalar); +} - // TODO detect PBC from MD engine (in simple cases) - // and then update period in real time - if (period != 0.0) { - enable(f_cvc_periodic); - } - if ((wrap_center != 0.0) && !is_enabled(f_cvc_periodic)) { - cvm::error("Error: wrapAround was defined in a distanceZ component," - " but its period has not been set.\n"); - return; - } +int colvar::distance_z::init(std::string const &conf) +{ + int error_code = cvc::init(conf); main = parse_group(conf, "main"); ref1 = parse_group(conf, "ref"); @@ -202,8 +174,7 @@ colvar::distance_z::distance_z(std::string const &conf) } else { if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) { if (axis.norm2() == 0.0) { - cvm::error("Axis vector is zero!"); - return; + error_code |= cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); } if (axis.norm2() != 1.0) { axis = axis.unit(); @@ -213,18 +184,9 @@ colvar::distance_z::distance_z(std::string const &conf) fixed_axis = true; } - init_total_force_params(conf); + error_code |= init_total_force_params(conf); -} - - -colvar::distance_z::distance_z() -{ - set_function_type("distanceZ"); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -254,7 +216,7 @@ void colvar::distance_z::calc_value() axis = axis.unit(); } x.real_value = axis * dist_v; - this->wrap(x); + wrap(x); } @@ -303,90 +265,12 @@ void colvar::distance_z::calc_Jacobian_derivative() } -void colvar::distance_z::apply_force(colvarvalue const &force) -{ - if (!ref1->noforce) - ref1->apply_colvar_force(force.real_value); - - if (ref2 && !ref2->noforce) - ref2->apply_colvar_force(force.real_value); - - if (!main->noforce) - main->apply_colvar_force(force.real_value); -} - - -// Differences should always be wrapped around 0 (ignoring wrap_center) -cvm::real colvar::distance_z::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return diff * diff; -} - - -colvarvalue colvar::distance_z::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return 2.0 * diff; -} - - -colvarvalue colvar::distance_z::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return (-2.0) * diff; -} - - -void colvar::distance_z::wrap(colvarvalue &x_unwrapped) const -{ - if (!is_enabled(f_cvc_periodic)) { - // don't wrap if the period has not been set - return; - } - cvm::real shift = - cvm::floor((x_unwrapped.real_value - wrap_center) / period + 0.5); - x_unwrapped.real_value -= shift * period; -} - - - -colvar::distance_xy::distance_xy(std::string const &conf) - : distance_z(conf) -{ - set_function_type("distanceXY"); - init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); -} - colvar::distance_xy::distance_xy() - : distance_z() { set_function_type("distanceXY"); + provide(f_cvc_periodic, false); // Disable inherited distance_z flag init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); } @@ -462,35 +346,8 @@ void colvar::distance_xy::calc_Jacobian_derivative() } -void colvar::distance_xy::apply_force(colvarvalue const &force) -{ - if (!ref1->noforce) - ref1->apply_colvar_force(force.real_value); - - if (ref2 && !ref2->noforce) - ref2->apply_colvar_force(force.real_value); - - if (!main->noforce) - main->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance_xy) - - - -colvar::distance_dir::distance_dir(std::string const &conf) - : distance(conf) -{ - set_function_type("distanceDir"); - enable(f_cvc_com_based); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_unit3vector); -} - colvar::distance_dir::distance_dir() - : distance() { set_function_type("distanceDir"); enable(f_cvc_com_based); @@ -556,31 +413,39 @@ colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1, } +void colvar::distance_dir::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::distance_inv::distance_inv(std::string const &conf) - : cvc(conf) + + +colvar::distance_inv::distance_inv() { set_function_type("distanceInv"); init_as_distance(); +} + + +int colvar::distance_inv::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - get_keyval(conf, "exponent", exponent, 6); - if (exponent%2) { - cvm::error("Error: odd exponent provided, can only use even ones.\n"); - return; + get_keyval(conf, "exponent", exponent, exponent); + if (exponent % 2) { + error_code |= + cvm::error("Error: odd exponent provided, can only use even ones.\n", COLVARS_INPUT_ERROR); } if (exponent <= 0) { - cvm::error("Error: negative or zero exponent provided.\n"); - return; + error_code |= cvm::error("Error: negative or zero exponent provided.\n", COLVARS_INPUT_ERROR); } for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { if (ai1->id == ai2->id) { - cvm::error("Error: group1 and group2 have some atoms in common: this is not allowed for distanceInv.\n"); - return; + error_code |= cvm::error("Error: group1 and group2 have some atoms in common: this is not " + "allowed for distanceInv.\n", + COLVARS_INPUT_ERROR); } } } @@ -590,6 +455,8 @@ colvar::distance_inv::distance_inv(std::string const &conf) "for distanceInv, because its value and gradients are computed " "simultaneously.\n"); } + + return error_code; } @@ -642,33 +509,6 @@ void colvar::distance_inv::calc_gradients() } -void colvar::distance_inv::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance_inv) - - - -colvar::distance_pairs::distance_pairs(std::string const &conf) - : cvc(conf) -{ - set_function_type("distancePairs"); - - group1 = parse_group(conf, "group1"); - group2 = parse_group(conf, "group2"); - - x.type(colvarvalue::type_vector); - disable(f_cvc_explicit_gradient); - x.vector1d_value.resize(group1->size() * group2->size()); -} - colvar::distance_pairs::distance_pairs() { @@ -678,6 +518,18 @@ colvar::distance_pairs::distance_pairs() } +int colvar::distance_pairs::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + group1 = parse_group(conf, "group1"); + group2 = parse_group(conf, "group2"); + x.vector1d_value.resize(group1->size() * group2->size()); + + return error_code; +} + + void colvar::distance_pairs::calc_value() { x.vector1d_value.resize(group1->size() * group2->size()); @@ -740,26 +592,28 @@ void colvar::distance_pairs::apply_force(colvarvalue const &force) } - -colvar::dipole_magnitude::dipole_magnitude(std::string const &conf) - : cvc(conf) +cvm::real colvar::distance_pairs::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - set_function_type("dipoleMagnitude"); - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); - x.type(colvarvalue::type_scalar); + return (x1.vector1d_value - x2.vector1d_value).norm2(); } -colvar::dipole_magnitude::dipole_magnitude(cvm::atom const &a1) +colvarvalue colvar::distance_pairs::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - set_function_type("dipoleMagnitude"); - atoms = new cvm::atom_group(std::vector(1, a1)); - register_atom_group(atoms); - x.type(colvarvalue::type_scalar); + return 2.0 * (x1.vector1d_value - x2.vector1d_value); } +colvarvalue colvar::distance_pairs::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return distance_pairs::dist2_lgrad(x1, x2); +} + + +void colvar::distance_pairs::wrap(colvarvalue & /* x_unwrapped */) const {} + + + colvar::dipole_magnitude::dipole_magnitude() { set_function_type("dipoleMagnitude"); @@ -767,6 +621,15 @@ colvar::dipole_magnitude::dipole_magnitude() } +int colvar::dipole_magnitude::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + if (!atoms) error_code |= COLVARS_INPUT_ERROR; + return error_code; +} + + void colvar::dipole_magnitude::calc_value() { cvm::atom_pos const atomsCom = atoms->center_of_mass(); @@ -787,26 +650,20 @@ void colvar::dipole_magnitude::calc_gradients() } -void colvar::dipole_magnitude::apply_force(colvarvalue const &force) + +colvar::gyration::gyration() { - if (!atoms->noforce) { - atoms->apply_colvar_force(force.real_value); - } + set_function_type("gyration"); + provide(f_cvc_inv_gradient); + provide(f_cvc_Jacobian); + init_as_distance(); } -simple_scalar_dist_functions(dipole_magnitude) - - - -colvar::gyration::gyration(std::string const &conf) - : cvc(conf) +int colvar::gyration::init(std::string const &conf) { - set_function_type("gyration"); - init_as_distance(); + int error_code = cvc::init(conf); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); atoms = parse_group(conf, "atoms"); if (atoms->b_user_defined_fit) { @@ -816,6 +673,8 @@ colvar::gyration::gyration(std::string const &conf) atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0)); atoms->fit_gradients.assign(atoms->size(), cvm::rvector(0.0, 0.0, 0.0)); } + + return error_code; } @@ -857,22 +716,10 @@ void colvar::gyration::calc_Jacobian_derivative() } -void colvar::gyration::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - -simple_scalar_dist_functions(gyration) - - - -colvar::inertia::inertia(std::string const &conf) - : gyration(conf) +colvar::inertia::inertia() { set_function_type("inertia"); - init_as_distance(); } @@ -893,32 +740,26 @@ void colvar::inertia::calc_gradients() } -void colvar::inertia::apply_force(colvarvalue const &force) + +colvar::inertia_z::inertia_z() { - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); + set_function_type("inertiaZ"); } -simple_scalar_dist_functions(inertia_z) - - - -colvar::inertia_z::inertia_z(std::string const &conf) - : inertia(conf) +int colvar::inertia_z::init(std::string const &conf) { - set_function_type("inertiaZ"); - init_as_distance(); + int error_code = inertia::init(conf); if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) { if (axis.norm2() == 0.0) { - cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); } if (axis.norm2() != 1.0) { axis = axis.unit(); cvm::log("The normalized axis is: "+cvm::to_str(axis)+".\n"); } } + return error_code; } @@ -940,31 +781,23 @@ void colvar::inertia_z::calc_gradients() } -void colvar::inertia_z::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - -simple_scalar_dist_functions(inertia) - - - - -colvar::rmsd::rmsd(std::string const &conf) - : cvc(conf) +colvar::rmsd::rmsd() { set_function_type("rmsd"); init_as_distance(); - provide(f_cvc_inv_gradient); +} + + +int colvar::rmsd::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); if (!atoms || atoms->size() == 0) { - cvm::error("Error: \"atoms\" must contain at least 1 atom to compute RMSD."); - return; + return error_code | COLVARS_INPUT_ERROR; } bool b_Jacobian_derivative = true; @@ -981,20 +814,20 @@ colvar::rmsd::rmsd(std::string const &conf) if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) { cvm::log("Using reference positions from configuration file to calculate the variable.\n"); if (ref_pos.size() != atoms->size()) { - cvm::error("Error: the number of reference positions provided ("+ - cvm::to_str(ref_pos.size())+ - ") does not match the number of atoms of group \"atoms\" ("+ - cvm::to_str(atoms->size())+").\n"); - return; + error_code |= cvm::error("Error: the number of reference positions provided (" + + cvm::to_str(ref_pos.size()) + + ") does not match the number of atoms of group \"atoms\" (" + + cvm::to_str(atoms->size()) + ").\n", + COLVARS_INPUT_ERROR); } } else { // Only look for ref pos file if ref positions not already provided std::string ref_pos_file; if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) { if (ref_pos.size()) { - cvm::error("Error: cannot specify \"refPositionsFile\" and " - "\"refPositions\" at the same time.\n"); - return; + error_code |= cvm::error("Error: cannot specify \"refPositionsFile\" and " + "\"refPositions\" at the same time.\n", + COLVARS_INPUT_ERROR); } std::string ref_pos_col; @@ -1004,9 +837,9 @@ colvar::rmsd::rmsd(std::string const &conf) // if provided, use PDB column to select coordinates bool found = get_keyval(conf, "refPositionsColValue", ref_pos_col_value, 0.0); if (found && ref_pos_col_value==0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + error_code |= cvm::error("Error: refPositionsColValue, " + "if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1015,15 +848,17 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, ref_pos_col, ref_pos_col_value); } else { - cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile."); - return; + error_code |= cvm::error( + "Error: no reference positions for RMSD; use either refPositions of refPositionsFile.", + COLVARS_INPUT_ERROR); } } if (ref_pos.size() != atoms->size()) { - cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + - " reference positions for RMSD; expected " + cvm::to_str(atoms->size())); - return; + error_code |= + cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + + " reference positions for RMSD; expected " + cvm::to_str(atoms->size()), + COLVARS_INPUT_ERROR); } if (atoms->b_user_defined_fit) { @@ -1042,14 +877,18 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::log("This is a standard minimum RMSD, derivatives of the optimal rotation " "will not be computed as they cancel out in the gradients."); atoms->disable(f_ag_fit_gradients); - - // request the calculation of the derivatives of the rotation defined by the atom group - atoms->rot.request_group1_gradients(atoms->size()); - // request derivatives of optimal rotation wrt reference coordinates for Jacobian: - // this is only required for ABF, but we do both groups here for better caching - atoms->rot.request_group2_gradients(atoms->size()); } + atoms->setup_rotation_derivative(); + error_code |= init_permutation(conf); + + return error_code; +} + + +int colvar::rmsd::init_permutation(std::string const &conf) +{ + int error_code = COLVARS_OK; std::string perm_conf; size_t pos = 0; // current position in config string n_permutations = 1; @@ -1064,21 +903,22 @@ colvar::rmsd::rmsd(std::string const &conf) std::vector const &ids = atoms->ids(); size_t const ia = std::find(ids.begin(), ids.end(), index-1) - ids.begin(); if (ia == atoms->size()) { - cvm::error("Error: atom id " + cvm::to_str(index) + - " is not a member of group \"atoms\"."); - return; + error_code |= cvm::error("Error: atom id " + cvm::to_str(index) + + " is not a member of group \"atoms\".", + COLVARS_INPUT_ERROR); } if (std::find(perm.begin(), perm.end(), ia) != perm.end()) { - cvm::error("Error: atom id " + cvm::to_str(index) + - " is mentioned more than once in atomPermutation list."); - return; + error_code |= cvm::error("Error: atom id " + cvm::to_str(index) + + " is mentioned more than once in atomPermutation list.", + COLVARS_INPUT_ERROR); } perm.push_back(ia); } if (perm.size() != atoms->size()) { - cvm::error("Error: symmetry permutation in input contains " + cvm::to_str(perm.size()) + - " indices, but group \"atoms\" contains " + cvm::to_str(atoms->size()) + " atoms."); - return; + error_code |= cvm::error( + "Error: symmetry permutation in input contains " + cvm::to_str(perm.size()) + + " indices, but group \"atoms\" contains " + cvm::to_str(atoms->size()) + " atoms.", + COLVARS_INPUT_ERROR); } cvm::log("atomPermutation = " + cvm::to_str(perm)); n_permutations++; @@ -1088,6 +928,8 @@ colvar::rmsd::rmsd(std::string const &conf) } } } + + return error_code; } @@ -1132,13 +974,6 @@ void colvar::rmsd::calc_gradients() } -void colvar::rmsd::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - void colvar::rmsd::calc_force_invgrads() { atoms->read_total_forces(); @@ -1165,10 +1000,12 @@ void colvar::rmsd::calc_Jacobian_derivative() cvm::matrix2d grad_rot_mat(3, 3); // gradients of products of 2 quaternion components cvm::rvector g11, g22, g33, g01, g02, g03, g12, g13, g23; + cvm::vector1d dq; + atoms->rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); for (size_t ia = 0; ia < atoms->size(); ia++) { // Gradient of optimal quaternion wrt current Cartesian position - cvm::vector1d &dq = atoms->rot.dQ0_1[ia]; + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq); g11 = 2.0 * (atoms->rot.q)[1]*dq[1]; g22 = 2.0 * (atoms->rot.q)[2]*dq[2]; @@ -1213,19 +1050,24 @@ void colvar::rmsd::calc_Jacobian_derivative() } -simple_scalar_dist_functions(rmsd) - - -colvar::eigenvector::eigenvector(std::string const &conf) - : cvc(conf) +colvar::eigenvector::eigenvector() { set_function_type("eigenvector"); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); x.type(colvarvalue::type_scalar); +} + + +int colvar::eigenvector::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); + if (!atoms || atoms->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; + } { bool const b_inline = get_keyval(conf, "refPositions", ref_pos, ref_pos); @@ -1233,9 +1075,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (b_inline) { cvm::log("Using reference positions from input file.\n"); if (ref_pos.size() != atoms->size()) { - cvm::error("Error: reference positions do not " - "match the number of requested atoms.\n"); - return; + error_code |= cvm::error("Error: reference positions do not " + "match the number of requested atoms.\n", + COLVARS_INPUT_ERROR); } } @@ -1243,19 +1085,18 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (get_keyval(conf, "refPositionsFile", file_name)) { if (b_inline) { - cvm::error("Error: refPositions and refPositionsFile cannot be specified at the same time.\n"); - return; + error_code |= cvm::error( + "Error: refPositions and refPositionsFile cannot be specified at the same time.\n", + COLVARS_INPUT_ERROR); } - std::string file_col; double file_col_value=0.0; if (get_keyval(conf, "refPositionsCol", file_col, std::string(""))) { // use PDB flags if column is provided bool found = get_keyval(conf, "refPositionsColValue", file_col_value, 0.0); - if (found && file_col_value==0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + if (found && file_col_value == 0.0) { + error_code |= cvm::error("Error: refPositionsColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1266,14 +1107,14 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (ref_pos.size() == 0) { - cvm::error("Error: reference positions were not provided.\n", COLVARS_INPUT_ERROR); - return; + error_code |= + cvm::error("Error: reference positions were not provided.\n", COLVARS_INPUT_ERROR); } if (ref_pos.size() != atoms->size()) { - cvm::error("Error: reference positions do not " - "match the number of requested atoms.\n", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: reference positions do not " + "match the number of requested atoms.\n", + COLVARS_INPUT_ERROR); } // save for later the geometric center of the provided positions (may not be the origin) @@ -1295,13 +1136,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) atoms->center_ref_pos(); atoms->disable(f_ag_fit_gradients); // cancel out if group is fitted on itself // and cvc is translationally invariant - - // request the calculation of the derivatives of the rotation defined by the atom group - atoms->rot.request_group1_gradients(atoms->size()); - // request derivatives of optimal rotation wrt reference coordinates for Jacobian: - // this is only required for ABF, but we do both groups here for better caching - atoms->rot.request_group2_gradients(atoms->size()); } + atoms->setup_rotation_derivative(); { bool const b_inline = get_keyval(conf, "vector", eigenvec, eigenvec); @@ -1309,9 +1145,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (b_inline) { cvm::log("Using vector components from input file.\n"); if (eigenvec.size() != atoms->size()) { - cvm::error("Error: vector components do not " - "match the number of requested atoms->\n"); - return; + error_code |= cvm::error("Error: vector components do not " + "match the number of requested atoms->\n", COLVARS_INPUT_ERROR); } } @@ -1319,8 +1154,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (get_keyval(conf, "vectorFile", file_name)) { if (b_inline) { - cvm::error("Error: vector and vectorFile cannot be specified at the same time.\n"); - return; + error_code |= + cvm::error("Error: vector and vectorFile cannot be specified at the same time.\n", + COLVARS_INPUT_ERROR); } std::string file_col; @@ -1329,8 +1165,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) // use PDB flags if column is provided bool found = get_keyval(conf, "vectorColValue", file_col_value, 0.0); if (found && file_col_value==0.0) { - cvm::error("Error: vectorColValue, if provided, must be non-zero.\n"); - return; + error_code |= cvm::error("Error: vectorColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1341,9 +1177,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (!ref_pos.size() || !eigenvec.size()) { - cvm::error("Error: both reference coordinates" - "and eigenvector must be defined.\n"); - return; + error_code |= cvm::error("Error: both reference coordinates and eigenvector must be defined.\n", + COLVARS_INPUT_ERROR); } cvm::atom_pos eig_center(0.0, 0.0, 0.0); @@ -1367,8 +1202,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (atoms->is_enabled(f_ag_rotate)) { atoms->rot.calc_optimal_rotation(eigenvec, ref_pos); + const auto rot_mat = atoms->rot.matrix(); for (size_t i = 0; i < atoms->size(); i++) { - eigenvec[i] = atoms->rot.rotate(eigenvec[i]); + eigenvec[i] = rot_mat * eigenvec[i]; } } cvm::log("\"differenceVector\" is on: subtracting the reference positions from the provided vector: v = x_vec - x_ref.\n"); @@ -1416,6 +1252,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) cvm::log("The norm of the vector is |v| = "+ cvm::to_str(1.0/cvm::sqrt(eigenvec_invnorm2))+".\n"); } + + return error_code; } @@ -1436,13 +1274,6 @@ void colvar::eigenvector::calc_gradients() } -void colvar::eigenvector::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - void colvar::eigenvector::calc_force_invgrads() { atoms->read_total_forces(); @@ -1466,12 +1297,14 @@ void colvar::eigenvector::calc_Jacobian_derivative() cvm::real sum = 0.0; + cvm::vector1d dq_1; + atoms->rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); for (size_t ia = 0; ia < atoms->size(); ia++) { // Gradient of optimal quaternion wrt current Cartesian position // trick: d(R^-1)/dx = d(R^t)/dx = (dR/dx)^t // we can just transpose the derivatives of the direct matrix - cvm::vector1d &dq_1 = atoms->rot.dQ0_1[ia]; + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1); g11 = 2.0 * quat0[1]*dq_1[1]; g22 = 2.0 * quat0[2]*dq_1[2]; @@ -1506,14 +1339,18 @@ void colvar::eigenvector::calc_Jacobian_derivative() } -simple_scalar_dist_functions(eigenvector) - - -colvar::cartesian::cartesian(std::string const &conf) - : cvc(conf) +colvar::cartesian::cartesian() { set_function_type("cartesian"); + x.type(colvarvalue::type_vector); + disable(f_cvc_explicit_gradient); +} + + +int colvar::cartesian::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); @@ -1528,14 +1365,15 @@ colvar::cartesian::cartesian(std::string const &conf) if (use_z) axes.push_back(2); if (axes.size() == 0) { - cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n"); - return; + error_code |= + cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n", + COLVARS_INPUT_ERROR); } - x.type(colvarvalue::type_vector); - disable(f_cvc_explicit_gradient); // Don't try to access atoms if creation of the atom group failed - if (atoms != NULL) x.vector1d_value.resize(atoms->size() * axes.size()); + if (atoms) x.vector1d_value.resize(atoms->size() * axes.size()); + + return error_code; } @@ -1573,3 +1411,24 @@ void colvar::cartesian::apply_force(colvarvalue const &force) } } } + + +cvm::real colvar::cartesian::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return (x1.vector1d_value - x2.vector1d_value).norm2(); +} + + +colvarvalue colvar::cartesian::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return 2.0 * (x1.vector1d_value - x2.vector1d_value); +} + + +colvarvalue colvar::cartesian::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return cartesian::dist2_lgrad(x1, x2); +} + + +void colvar::cartesian::wrap(colvarvalue & /* x_unwrapped */) const {} diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp index c73ab4f6c1..46d6b8e5a8 100644 --- a/lib/colvars/colvarcomp_gpath.cpp +++ b/lib/colvars/colvarcomp_gpath.cpp @@ -1,4 +1,4 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: @@ -10,17 +10,29 @@ #include #include #include -#include #include #include #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) { + + +colvar::CartesianBasedPath::CartesianBasedPath() +{ + x.type(colvarvalue::type_scalar); + // Don't use implicit gradient + enable(f_cvc_explicit_gradient); +} + + +int colvar::CartesianBasedPath::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Parse selected atoms atoms = parse_group(conf, "atoms"); has_user_defined_fitting = false; @@ -31,13 +43,12 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con // Lookup reference column of PDB // Copied from the RMSD class std::string reference_column; - double reference_column_value; + double reference_column_value = 0.0; if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) { - bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0); + bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, reference_column_value); if (found && reference_column_value == 0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + return cvm::error("Error: refPositionsColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } // Lookup all reference frames @@ -66,9 +77,6 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con tmp_atoms->ref_pos = reference_frames[i_frame]; tmp_atoms->center_ref_pos(); tmp_atoms->enable(f_ag_fit_gradients); - tmp_atoms->rot.request_group1_gradients(tmp_atoms->size()); - tmp_atoms->rot.request_group2_gradients(tmp_atoms->size()); - comp_atoms.push_back(tmp_atoms); } else { // parse a group of atoms for fitting std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame); @@ -91,15 +99,13 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con tmp_atoms->enable(f_ag_fit_gradients); tmp_atoms->enable(f_ag_fitting_group); tmp_atoms->fitting_group = tmp_fitting_atoms; - tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size()); - tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size()); reference_fitting_frames.push_back(reference_fitting_position); - comp_atoms.push_back(tmp_atoms); } + tmp_atoms->setup_rotation_derivative(); + comp_atoms.push_back(tmp_atoms); } - x.type(colvarvalue::type_scalar); - // Don't use implicit gradient - enable(f_cvc_explicit_gradient); + + return error_code; } colvar::CartesianBasedPath::~CartesianBasedPath() { @@ -125,8 +131,60 @@ void colvar::CartesianBasedPath::computeDistanceToReferenceFrames(std::vector& result) { + for (size_t i_frame = 0; i_frame < reference_frames.size() - 1; ++i_frame) { + std::vector this_frame_atom_pos(reference_frames[i_frame].size()); + std::vector next_frame_atom_pos(reference_frames[i_frame + 1].size()); + cvm::real frame_rmsd = 0.0; + const size_t this_index = i_frame; + const size_t next_index = i_frame + 1; + // compute COM of two successive images, respectively + cvm::atom_pos reference_cog_this, reference_cog_next; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_this += reference_frames[this_index][i_atom]; + reference_cog_next += reference_frames[next_index][i_atom]; + } + reference_cog_this /= reference_frames[this_index].size(); + reference_cog_next /= reference_frames[next_index].size(); + // move all atoms to COM + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + this_frame_atom_pos[i_atom] = reference_frames[this_index][i_atom] - reference_cog_this; + next_frame_atom_pos[i_atom] = reference_frames[next_index][i_atom] - reference_cog_next; + } + cvm::rotation rot_this_to_next; + // compute the optimal rotation + rot_this_to_next.calc_optimal_rotation(this_frame_atom_pos, next_frame_atom_pos); + // compute rmsd between reference frames + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + frame_rmsd += (rot_this_to_next.q.rotate(this_frame_atom_pos[i_atom]) - next_frame_atom_pos[i_atom]).norm2(); + } + frame_rmsd /= cvm::real(atoms->size()); + frame_rmsd = cvm::sqrt(frame_rmsd); + result[i_frame] = frame_rmsd; + } +} + + +void colvar::CartesianBasedPath::apply_force(colvarvalue const &force) +{ + cvm::error("Error: using apply_force() in a component of type CartesianBasedPath, which is abstract.\n", + COLVARS_BUG_ERROR); +} + + + +colvar::gspath::gspath() +{ set_function_type("gspath"); +} + + +int colvar::gspath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); if (use_second_closest_frame == true) { cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); @@ -140,12 +198,14 @@ colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) { cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspath requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gspath requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame); cvm::log(std::string("Geometric pathCV(s) is initialized.\n")); cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); + return error_code; } void colvar::gspath::updateDistanceToReferenceFrames() { @@ -192,8 +252,9 @@ void colvar::gspath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { - v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + v3[i_atom] = rot_mat_v3 * tmp_reference_frame_1[i_atom] - tmp_reference_frame_2[i_atom]; } } else { cvm::atom_pos reference_cog_1, reference_cog_3; @@ -227,9 +288,10 @@ void colvar::gspath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { // v3 = s_(m+1) - s_m - v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_mat_v3 * tmp_reference_frame_1[i_atom]; } } } @@ -267,8 +329,17 @@ void colvar::gspath::apply_force(colvarvalue const &force) { (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); } -colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { + +colvar::gzpath::gzpath() +{ set_function_type("gzpath"); +} + +int colvar::gzpath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); if (use_second_closest_frame == true) { cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); @@ -287,13 +358,15 @@ colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gzpath requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gzpath requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); // Logging cvm::log(std::string("Geometric pathCV(z) is initialized.\n")); cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); + return error_code; } void colvar::gzpath::updateDistanceToReferenceFrames() { @@ -335,12 +408,13 @@ void colvar::gzpath::prepareVectors() { } else { rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); } + const auto rot_mat_v4 = rot_v4.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; // v4 only computes in gzpath // v4 = s_m - s_(m-1) - v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + v4[i_atom] = rot_mat_v4 * tmp_reference_frame_1[i_atom] - tmp_reference_frame_2[i_atom]; } if (min_frame_index_3 < 0 || min_frame_index_3 > M) { v3 = v4; @@ -368,9 +442,10 @@ void colvar::gzpath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { // v3 = s_(m+1) - s_m - v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_mat_v3 * tmp_reference_frame_1[i_atom]; } } } @@ -399,14 +474,26 @@ void colvar::gzpath::apply_force(colvarvalue const &force) { } -colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { +colvar::CVBasedPath::CVBasedPath() +{ + set_function_type("gspathCV"); + x.type(colvarvalue::type_scalar); +} + + +int colvar::CVBasedPath::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Lookup all available sub-cvcs for (auto it_cv_map = colvar::get_global_cvc_map().begin(); it_cv_map != colvar::get_global_cvc_map().end(); ++it_cv_map) { if (key_lookup(conf, it_cv_map->first.c_str())) { std::vector sub_cvc_confs; get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { - cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + cv.push_back((it_cv_map->second)()); + cv.back()->init(*(it_sub_cvc_conf)); } } } @@ -429,7 +516,7 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n")); auto &ifs_path = cvm::main()->proxy->input_stream(path_filename); if (!ifs_path) { - return; + return COLVARS_INPUT_ERROR; } std::string line; const std::string token(" "); @@ -450,8 +537,8 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { cvm::log(cvm::to_str(tmp_cv[i_cv][i - start_index])); } } else { - cvm::error("Error: incorrect format of path file.\n"); - return; + error_code = cvm::error("Error: incorrect format of path file.\n", COLVARS_INPUT_ERROR); + return error_code; } } if (!fields.empty()) { @@ -461,15 +548,18 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { } cvm::main()->proxy->close_input_stream(path_filename); if (total_reference_frames <= 1) { - cvm::error("Error: there is only 1 or 0 reference frame, which doesn't constitute a path.\n"); - return; + error_code = cvm::error( + "Error: there is only 1 or 0 reference frame, which doesn't constitute a path.\n", + COLVARS_INPUT_ERROR); + return error_code; } if (cv.size() == 0) { - cvm::error("Error: the CV " + name + - " expects one or more nesting components.\n"); - return; + error_code = + cvm::error("Error: the CV " + name + " expects one or more nesting components.\n", + COLVARS_INPUT_ERROR); + return error_code; } - x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { @@ -479,6 +569,8 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { if (!use_explicit_gradients) { disable(f_cvc_explicit_gradient); } + + return error_code; } void colvar::CVBasedPath::computeDistanceToReferenceFrames(std::vector& result) { @@ -548,8 +640,47 @@ colvar::CVBasedPath::~CVBasedPath() { atom_groups.clear(); } -colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { + +void colvar::CVBasedPath::apply_force(colvarvalue const &force) +{ + cvm::error("Error: using apply_force() in a component of type CVBasedPath, which is abstract.\n", + COLVARS_BUG_ERROR); +} + + +cvm::real colvar::CVBasedPath::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::CVBasedPath::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::CVBasedPath::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + +void colvar::CVBasedPath::wrap(colvarvalue & /* x_unwrapped */) const {} + + + +colvar::gspathCV::gspathCV() +{ set_function_type("gspathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::gspathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); // Initialize variables for future calculation get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); @@ -565,11 +696,10 @@ colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspathCV requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspathCV requires at least 2 frames.\n", COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame); - x.type(colvarvalue::type_scalar); + return error_code; } colvar::gspathCV::~gspathCV() {} @@ -671,8 +801,16 @@ void colvar::gspathCV::apply_force(colvarvalue const &force) { } } -colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { +colvar::gzpathCV::gzpathCV() +{ set_function_type("gzpathCV"); +} + +int colvar::gzpathCV::init(std::string const &conf) { + + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); // Initialize variables for future calculation M = cvm::real(total_reference_frames - 1); @@ -695,11 +833,13 @@ colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gzpathCV requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gzpathCV requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); - x.type(colvarvalue::type_scalar); + + return error_code; } colvar::gzpathCV::~gzpathCV() { @@ -794,5 +934,3 @@ void colvar::gzpathCV::apply_force(colvarvalue const &force) { } } } - -#endif diff --git a/lib/colvars/colvarcomp_neuralnetwork.cpp b/lib/colvars/colvarcomp_neuralnetwork.cpp index 98bd8cddd5..2d2f89d5f5 100644 --- a/lib/colvars/colvarcomp_neuralnetwork.cpp +++ b/lib/colvars/colvarcomp_neuralnetwork.cpp @@ -1,16 +1,31 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" #include "colvar_neuralnetworkcompute.h" using namespace neuralnetworkCV; -colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination(conf) { + +colvar::neuralNetwork::neuralNetwork() +{ set_function_type("neuralNetwork"); +} + + +int colvar::neuralNetwork::init(std::string const &conf) +{ + int error_code = linearCombination::init(conf); + if (error_code != COLVARS_OK) return error_code; // the output of neural network consists of multiple values // read "output_component" key to determine it get_keyval(conf, "output_component", m_output_index); @@ -59,8 +74,8 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination std::string function_name; get_keyval(conf, lookup_key.c_str(), function_name, std::string("")); if (activation_function_map.find(function_name) == activation_function_map.end()) { - cvm::error("Unknown activation function name: \"" + function_name + "\".\n"); - return; + return cvm::error("Unknown activation function name: \"" + function_name + "\".\n", + COLVARS_INPUT_ERROR); } activation_functions.push_back(std::make_pair(false, function_name)); cvm::log(std::string{"The activation function for layer["} + cvm::to_str(num_activation_functions + 1) + std::string{"] is "} + function_name + '\n'); @@ -79,11 +94,13 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination } // expect the three numbers are equal if ((num_layers_weight != num_layers_bias) || (num_layers_bias != num_activation_functions)) { - cvm::error("Error: the numbers of weights, biases and activation functions do not match.\n"); - return; + return cvm::error( + "Error: the numbers of weights, biases and activation functions do not match.\n", + COLVARS_INPUT_ERROR); } // nn = std::make_unique(); // std::make_unique is only available in C++14 + if (nn) nn.reset(); nn = std::unique_ptr(new neuralnetworkCV::neuralNetworkCompute()); for (size_t i_layer = 0; i_layer < num_layers_weight; ++i_layer) { denseLayer d; @@ -93,8 +110,9 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination try { d = denseLayer(weight_files[i_layer], bias_files[i_layer], activation_functions[i_layer].second); } catch (std::exception &ex) { - cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + " (" + ex.what() + ")\n", COLVARS_INPUT_ERROR); - return; + return cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + + " (" + ex.what() + ")\n", + COLVARS_INPUT_ERROR); } } else { #endif @@ -104,8 +122,9 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination try { d = denseLayer(weight_files[i_layer], bias_files[i_layer], f, df); } catch (std::exception &ex) { - cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + " (" + ex.what() + ")\n", COLVARS_INPUT_ERROR); - return; + return cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + + " (" + ex.what() + ")\n", + COLVARS_INPUT_ERROR); } #ifdef LEPTON } @@ -123,11 +142,11 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination } } } else { - cvm::error("Error: error on adding a new dense layer.\n"); - return; + return cvm::error("Error: error on adding a new dense layer.\n", COLVARS_INPUT_ERROR); } } nn->input().resize(cv.size()); + return error_code; } colvar::neuralNetwork::~neuralNetwork() { @@ -185,4 +204,24 @@ void colvar::neuralNetwork::apply_force(colvarvalue const &force) { } } -#endif + +cvm::real colvar::neuralNetwork::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::neuralNetwork::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::neuralNetwork::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + + +void colvar::neuralNetwork::wrap(colvarvalue & /* x_unwrapped */) const {} diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index 80ef9b855c..f782095148 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -11,19 +11,23 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::alpha_angles::alpha_angles(std::string const &conf) - : cvc(conf) +colvar::alpha_angles::alpha_angles() { set_function_type("alpha"); enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(3.3); +} + + +int colvar::alpha_angles::init(std::string const &conf) +{ + int error_code = cvc::init(conf); std::string segment_id; get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); @@ -44,29 +48,29 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) } } } else { - cvm::error("Error: no residues defined in \"residueRange\".\n"); - return; + error_code |= + cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } } if (residues.size() < 5) { - cvm::error("Error: not enough residues defined in \"residueRange\".\n"); - return; + error_code |= cvm::error("Error: not enough residues defined in \"residueRange\".\n", + COLVARS_INPUT_ERROR); } std::string const &sid = segment_id; std::vector const &r = residues; - get_keyval(conf, "hBondCoeff", hb_coeff, 0.5); - if ( (hb_coeff < 0.0) || (hb_coeff > 1.0) ) { - cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n"); - return; + get_keyval(conf, "hBondCoeff", hb_coeff, hb_coeff); + if ((hb_coeff < 0.0) || (hb_coeff > 1.0)) { + error_code |= + cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR); } - get_keyval(conf, "angleRef", theta_ref, 88.0); - get_keyval(conf, "angleTol", theta_tol, 15.0); + get_keyval(conf, "angleRef", theta_ref, theta_ref); + get_keyval(conf, "angleTol", theta_tol, theta_tol); if (hb_coeff < 1.0) { @@ -84,11 +88,9 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) } { - cvm::real r0; - size_t en, ed; - get_keyval(conf, "hBondCutoff", r0, proxy->angstrom_to_internal(3.3)); - get_keyval(conf, "hBondExpNumer", en, 6); - get_keyval(conf, "hBondExpDenom", ed, 8); + get_keyval(conf, "hBondCutoff", r0, r0); + get_keyval(conf, "hBondExpNumer", en, en); + get_keyval(conf, "hBondExpDenom", ed, ed); if (hb_coeff > 0.0) { @@ -103,15 +105,8 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) cvm::log("The hBondCoeff specified will disable the hydrogen bond terms.\n"); } } -} - -colvar::alpha_angles::alpha_angles() - : cvc() -{ - set_function_type("alphaAngles"); - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -273,24 +268,27 @@ void colvar::alpha_angles::apply_force(colvarvalue const &force) } -simple_scalar_dist_functions(alpha_angles) - ////////////////////////////////////////////////////////////////////// // dihedral principal component ////////////////////////////////////////////////////////////////////// -colvar::dihedPC::dihedPC(std::string const &conf) - : cvc(conf) +colvar::dihedPC::dihedPC() { - if (cvm::debug()) - cvm::log("Initializing dihedral PC object.\n"); - set_function_type("dihedPC"); // Supported through references to atom groups of children cvcs enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); +} + + +int colvar::dihedPC::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + if (cvm::debug()) + cvm::log("Initializing dihedral PC object.\n"); std::string segment_id; get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); @@ -311,14 +309,14 @@ colvar::dihedPC::dihedPC(std::string const &conf) } } } else { - cvm::error("Error: no residues defined in \"residueRange\".\n"); - return; + error_code |= + cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } } if (residues.size() < 2) { - cvm::error("Error: dihedralPC requires at least two residues.\n"); - return; + error_code |= + cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR); } std::string const &sid = segment_id; @@ -329,15 +327,15 @@ colvar::dihedPC::dihedPC(std::string const &conf) if (get_keyval(conf, "vectorFile", vecFileName, vecFileName)) { get_keyval(conf, "vectorNumber", vecNumber, 0); if (vecNumber < 1) { - cvm::error("A positive value of vectorNumber is required."); - return; + error_code |= + cvm::error("A positive value of vectorNumber is required.", COLVARS_INPUT_ERROR); } std::istream &vecFile = cvm::main()->proxy->input_stream(vecFileName, "dihedral PCA vector file"); if (!vecFile) { - return; + return COLVARS_INPUT_ERROR; } // TODO: adapt to different formats by setting this flag @@ -383,11 +381,10 @@ colvar::dihedPC::dihedPC(std::string const &conf) } if ( coeffs.size() != 4 * (residues.size() - 1)) { - cvm::error("Error: wrong number of coefficients: " + - cvm::to_str(coeffs.size()) + ". Expected " + - cvm::to_str(4 * (residues.size() - 1)) + - " (4 coeffs per residue, minus one residue).\n"); - return; + error_code |= cvm::error("Error: wrong number of coefficients: " + cvm::to_str(coeffs.size()) + + ". Expected " + cvm::to_str(4 * (residues.size() - 1)) + + " (4 coeffs per residue, minus one residue).\n", + COLVARS_INPUT_ERROR); } for (size_t i = 0; i < residues.size()-1; i++) { @@ -413,16 +410,8 @@ colvar::dihedPC::dihedPC(std::string const &conf) if (cvm::debug()) cvm::log("Done initializing dihedPC object.\n"); -} - -colvar::dihedPC::dihedPC() - : cvc() -{ - set_function_type("dihedPC"); - // Supported through references to atom groups of children cvcs - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -491,6 +480,3 @@ void colvar::dihedPC::apply_force(colvarvalue const &force) coeffs[2*i+1] * dsindt) * force); } } - - -simple_scalar_dist_functions(dihedPC) diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index f469174a62..a04ace851a 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -9,27 +9,39 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_rotation_derivative.h" +struct colvar::orientation::rotation_derivative_impl_: public rotation_derivative { +public: + rotation_derivative_impl_(colvar::orientation* orientation_cvc): + rotation_derivative( + orientation_cvc->rot, orientation_cvc->ref_pos, orientation_cvc->shifted_pos) {} +}; -colvar::orientation::orientation(std::string const &conf) - : cvc() + +colvar::orientation::orientation() { set_function_type("orientation"); + rot_deriv_impl = std::unique_ptr(new rotation_derivative_impl_(this)); disable(f_cvc_explicit_gradient); x.type(colvarvalue::type_quaternion); - colvar::orientation::init(conf); } +colvar::orientation::~orientation() {} + + int colvar::orientation::init(std::string const &conf) { int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); + if (!atoms || atoms->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; + } ref_pos.reserve(atoms->size()); if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) { @@ -56,17 +68,18 @@ int colvar::orientation::init(std::string const &conf) } ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + error_code |= cvm::load_coords(file_name.c_str(), &ref_pos, atoms, file_col, file_col_value); } } + if (error_code != COLVARS_OK) return error_code; + if (!ref_pos.size()) { return cvm::error("Error: must define a set of " "reference coordinates.\n", COLVARS_INPUT_ERROR); } - cvm::rvector ref_cog(0.0, 0.0, 0.0); size_t i; for (i = 0; i < ref_pos.size(); i++) { @@ -84,30 +97,21 @@ int colvar::orientation::init(std::string const &conf) get_keyval(conf, "closestToQuaternion", ref_quat, cvm::quaternion(1.0, 0.0, 0.0, 0.0)); - // initialize rot member data - if (!atoms->noforce) { - rot.request_group2_gradients(atoms->size()); - } + // If the debug gradients feature is active, debug the rotation gradients + // (note that this won't be active for the orientation CVC itself, because + // colvardeps prevents the flag's activation) + rot.b_debug_gradients = is_enabled(f_cvc_debug_gradient); return error_code; } -colvar::orientation::orientation() - : cvc() -{ - set_function_type("orientation"); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_quaternion); -} - - void colvar::orientation::calc_value() { - rot.b_debug_gradients = is_enabled(f_cvc_debug_gradient); atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); if ((rot.q).inner(ref_quat) >= 0.0) { x.quaternion_value = rot.q; @@ -131,9 +135,12 @@ void colvar::orientation::apply_force(colvarvalue const &force) cvm::quaternion const &FQ = force.quaternion_value; if (!atoms->noforce) { + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t i = 0; i < 4; i++) { - (*atoms)[ia].apply_force(FQ[i] * rot.dQ0_2[ia][i]); + (*atoms)[ia].apply_force(FQ[i] * dq0_2[i]); } } } @@ -161,20 +168,15 @@ colvarvalue colvar::orientation::dist2_rgrad(colvarvalue const &x1, } +void colvar::orientation::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::orientation_angle::orientation_angle(std::string const &conf) - : orientation() + + +colvar::orientation_angle::orientation_angle() { set_function_type("orientationAngle"); init_as_angle(); enable(f_cvc_explicit_gradient); - orientation_angle::init(conf); -} - - -int colvar::orientation_angle::init(std::string const &conf) -{ - return orientation::init(conf); } @@ -182,7 +184,8 @@ void colvar::orientation_angle::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); if ((rot.q).q0 >= 0.0) { x.real_value = (180.0/PI) * 2.0 * cvm::acos((rot.q).q0); @@ -199,46 +202,59 @@ void colvar::orientation_angle::calc_gradients() ((180.0 / PI) * (-2.0) / cvm::sqrt(1.0 - ((rot.q).q0 * (rot.q).q0))) : 0.0 ); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } void colvar::orientation_angle::apply_force(colvarvalue const &force) { - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } + cvc::apply_force(force); } -simple_scalar_dist_functions(orientation_angle) +cvm::real colvar::orientation_angle::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return cvc::dist2(x1, x2); +} + + +colvarvalue colvar::orientation_angle::dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return cvc::dist2_lgrad(x1, x2); +} + + +colvarvalue colvar::orientation_angle::dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return cvc::dist2_rgrad(x1, x2); +} + + +void colvar::orientation_angle::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::orientation_proj::orientation_proj(std::string const &conf) - : orientation() +colvar::orientation_proj::orientation_proj() { set_function_type("orientationProj"); enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - orientation_proj::init(conf); -} - - -int colvar::orientation_proj::init(std::string const &conf) -{ - return orientation::init(conf); } void colvar::orientation_proj::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = 2.0 * (rot.q).q0 * (rot.q).q0 - 1.0; } @@ -246,42 +262,28 @@ void colvar::orientation_proj::calc_value() void colvar::orientation_proj::calc_gradients() { cvm::real const dxdq0 = 2.0 * 2.0 * (rot.q).q0; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } -void colvar::orientation_proj::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -simple_scalar_dist_functions(orientation_proj) - - - -colvar::tilt::tilt(std::string const &conf) - : orientation() +colvar::tilt::tilt() { set_function_type("tilt"); x.type(colvarvalue::type_scalar); enable(f_cvc_explicit_gradient); init_scalar_boundaries(-1.0, 1.0); - tilt::init(conf); } int colvar::tilt::init(std::string const &conf) { - int error_code = COLVARS_OK; - - error_code |= orientation::init(conf); + int error_code = orientation_proj::init(conf); get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0)); if (axis.norm2() != 1.0) { @@ -297,7 +299,8 @@ void colvar::tilt::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = rot.cos_theta(axis); } @@ -307,64 +310,24 @@ void colvar::tilt::calc_gradients() { cvm::quaternion const dxdq = rot.dcos_theta_dq(axis); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { - (*atoms)[ia].grad += (dxdq[iq] * (rot.dQ0_2[ia])[iq]); + (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } } } -void colvar::tilt::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -simple_scalar_dist_functions(tilt) - - - -colvar::spin_angle::spin_angle(std::string const &conf) - : orientation() +colvar::spin_angle::spin_angle() { set_function_type("spinAngle"); init_as_periodic_angle(); - enable(f_cvc_periodic); enable(f_cvc_explicit_gradient); - spin_angle::init(conf); -} - - -int colvar::spin_angle::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - - error_code |= orientation::init(conf); - - get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0)); - if (axis.norm2() != 1.0) { - axis /= axis.norm(); - cvm::log("Normalizing rotation axis to "+cvm::to_str(axis)+".\n"); - } - - return error_code; -} - - -colvar::spin_angle::spin_angle() - : orientation() -{ - set_function_type("spinAngle"); - period = 360.0; - enable(f_cvc_periodic); - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); } @@ -372,10 +335,11 @@ void colvar::spin_angle::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = rot.spin_angle(axis); - this->wrap(x); + wrap(x); } @@ -383,80 +347,20 @@ void colvar::spin_angle::calc_gradients() { cvm::quaternion const dxdq = rot.dspin_angle_dq(axis); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { - (*atoms)[ia].grad += (dxdq[iq] * (rot.dQ0_2[ia])[iq]); + (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } } } -void colvar::spin_angle::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::spin_angle::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::spin_angle::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::spin_angle::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::spin_angle::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_phi::euler_phi(std::string const &conf) - : orientation() -{ - set_function_type("eulerPhi"); - init_as_periodic_angle(); - enable(f_cvc_explicit_gradient); - euler_phi::init(conf); -} - colvar::euler_phi::euler_phi() - : orientation() { set_function_type("eulerPhi"); init_as_periodic_angle(); @@ -464,19 +368,12 @@ colvar::euler_phi::euler_phi() } -int colvar::euler_phi::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_phi::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -499,79 +396,20 @@ void colvar::euler_phi::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * (2 * q0 * (-2 * q1 * q1 - 2 * q2 * q2 + 1) - 4 * q1 * (-2 * q0 * q1 - 2 * q2 * q3)) / denominator; const cvm::real dxdq2 = (180.0/PI) * (-4 * q2 * (-2 * q0 * q1 - 2 * q2 * q3) + 2 * q3 * (-2 * q1 * q1 - 2 * q2 * q2 + 1)) / denominator; const cvm::real dxdq3 = (180.0/PI) * 2 * q2 * (-2 * q1 * q1 - 2 * q2 * q2 + 1) / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } -void colvar::euler_phi::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_phi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::euler_phi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::euler_phi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::euler_phi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_psi::euler_psi(std::string const &conf) - : orientation() -{ - set_function_type("eulerPsi"); - init_as_periodic_angle(); - enable(f_cvc_explicit_gradient); - euler_psi::init(conf); -} - colvar::euler_psi::euler_psi() - : orientation() { set_function_type("eulerPsi"); init_as_periodic_angle(); @@ -579,19 +417,12 @@ colvar::euler_psi::euler_psi() } -int colvar::euler_psi::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_psi::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -614,79 +445,20 @@ void colvar::euler_psi::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * 2 * q2 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) / denominator; const cvm::real dxdq2 = (180.0/PI) * (2 * q1 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) - 4 * q2 * (-2 * q0 * q3 - 2 * q1 * q2)) / denominator; const cvm::real dxdq3 = (180.0/PI) * (2 * q0 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) - 4 * q3 * (-2 * q0 * q3 - 2 * q1 * q2)) / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } -void colvar::euler_psi::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_psi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::euler_psi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::euler_psi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::euler_psi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_theta::euler_theta(std::string const &conf) - : orientation() -{ - set_function_type("eulerTheta"); - init_as_angle(); - enable(f_cvc_explicit_gradient); - euler_theta::init(conf); -} - colvar::euler_theta::euler_theta() - : orientation() { set_function_type("eulerTheta"); init_as_angle(); @@ -694,19 +466,12 @@ colvar::euler_theta::euler_theta() } -int colvar::euler_theta::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_theta::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -727,43 +492,13 @@ void colvar::euler_theta::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * -2 * q3 / denominator; const cvm::real dxdq2 = (180.0/PI) * 2 * q0 / denominator; const cvm::real dxdq3 = (180.0/PI) * -2 * q1 / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } - - -void colvar::euler_theta::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_theta::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2(x1, x2); -} - - -colvarvalue colvar::euler_theta::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2_lgrad(x1, x2); -} - - -colvarvalue colvar::euler_theta::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2_rgrad(x1, x2); -} diff --git a/lib/colvars/colvarcomp_volmaps.cpp b/lib/colvars/colvarcomp_volmaps.cpp index 00c7206bc1..a15501ab6a 100644 --- a/lib/colvars/colvarcomp_volmaps.cpp +++ b/lib/colvars/colvarcomp_volmaps.cpp @@ -9,35 +9,18 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" colvar::map_total::map_total() - : cvc() { set_function_type("mapTotal"); - volmap_id = -1; - volmap_index = -1; - atoms = NULL; x.type(colvarvalue::type_scalar); } -colvar::map_total::map_total(std::string const &conf) - : cvc() // init() will take care of this -{ - set_function_type("mapTotal"); - volmap_id = -1; - volmap_index = -1; - atoms = NULL; - x.type(colvarvalue::type_scalar); - map_total::init(conf); -} - - int colvar::map_total::init(std::string const &conf) { int error_code = cvc::init(conf); @@ -50,12 +33,12 @@ int colvar::map_total::init(std::string const &conf) if ((volmap_name.size() > 0) && (volmap_id >= 0)) { error_code |= - cvm::error("Error: mapName and mapID are mutually exclusive.\n"); + cvm::error("Error: mapName and mapID are mutually exclusive.\n", COLVARS_INPUT_ERROR); } // Parse optional group atoms = parse_group(conf, "atoms", true); - if (atoms != NULL) { + if (atoms) { // Using internal selection if (volmap_name.size()) { @@ -74,11 +57,11 @@ int colvar::map_total::init(std::string const &conf) if (volmap_id >= 0) { volmap_index = proxy->init_volmap_by_id(volmap_id); } - error_code |= volmap_index > 0 ? COLVARS_OK : COLVARS_INPUT_ERROR; + error_code |= (volmap_index >= 0) ? COLVARS_OK : COLVARS_INPUT_ERROR; } if (get_keyval(conf, "atomWeights", atom_weights, atom_weights)) { - if (atoms == NULL) { + if (!atoms) { error_code |= cvm::error("Error: weights can only be assigned when atoms " "are selected explicitly in Colvars.\n", COLVARS_INPUT_ERROR); @@ -133,11 +116,10 @@ void colvar::map_total::calc_gradients() void colvar::map_total::apply_force(colvarvalue const &force) { - colvarproxy *proxy = cvm::main()->proxy; if (atoms) { - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); + cvc::apply_force(force); } else { + colvarproxy *proxy = cvm::main()->proxy; proxy->apply_volmap_force(volmap_index, force.real_value); } } diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 2a22b1cb57..46b7917569 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -129,6 +129,11 @@ int colvardeps::enable(int feature_id, int res; size_t i, j; bool ok; + + if (feature_id < 0 || feature_id >= int(features().size())) { + cvm::error("Error: colvardeps::enable() called with invalid feature_id " + cvm::to_str(feature_id) + "\n"); + return COLVARS_ERROR; + } feature *f = features()[feature_id]; feature_state *fs = &feature_states[feature_id]; diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index cfc93d0514..1bd304b545 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -253,6 +253,8 @@ public: f_cvb_write_ti_pmf, /// \brief whether this bias uses an external grid to scale the biasing forces f_cvb_scale_biasing_force, + /// \brief whether this bias is applied to one or more ext-Lagrangian colvars + f_cvb_extended, f_cvb_ntot }; @@ -355,6 +357,8 @@ public: f_cvc_lower_boundary, /// This CVC provides a default value for the colvar's upper boundary f_cvc_upper_boundary, + /// CVC accesses atom groups directly (as opposed to going throuh other objects) + f_cvc_explicit_atom_groups, /// CVC calculates atom gradients f_cvc_gradient, /// CVC calculates and stores explicit atom gradients on rank 0 diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 2fd385ccec..11693a7587 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -8,13 +8,11 @@ // Colvars repository at GitHub. #include -#include #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" #include "colvar.h" -#include "colvarcomp.h" #include "colvargrid.h" #include "colvargrid_def.h" @@ -37,6 +35,58 @@ colvar_grid_count::colvar_grid_count(std::vector &colvars, : colvar_grid(colvars, def_count, 1, margin) {} +std::string colvar_grid_count::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_count::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream & colvar_grid_count::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream & colvar_grid_count::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream & colvar_grid_count::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream & colvar_grid_count::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_count::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_count::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_count::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_count::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + std::istream & colvar_grid_count::read_multicol(std::istream &is, bool add) { return colvar_grid::read_multicol(is, add); @@ -96,6 +146,58 @@ colvar_grid_scalar::~colvar_grid_scalar() { } +std::string colvar_grid_scalar::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_scalar::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream &colvar_grid_scalar::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream &colvar_grid_scalar::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream &colvar_grid_scalar::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream &colvar_grid_scalar::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_scalar::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_scalar::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_scalar::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_scalar::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + std::istream & colvar_grid_scalar::read_multicol(std::istream &is, bool add) { return colvar_grid::read_multicol(is, add); @@ -195,30 +297,63 @@ cvm::real colvar_grid_scalar::entropy() const return bin_volume * sum; } +/// \brief Return the RMSD between this grid's data and another one +/// Grids must have the same dimensions. +cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) const +{ + if (other_grid.data.size() != this->data.size()) { + cvm::error("Error: trying to subtract two grids with " + "different size.\n"); + return -1.; + } + + cvm::real sum2 = 0.0; + + if (samples && other_grid.samples) { + for (size_t i = 0; i < data.size(); i++) { + size_t n = samples->get_value(i); + cvm::real us = n ? data[i] / n : 0.0; + n = other_grid.samples->get_value(i); + cvm::real them = n ? other_grid.data[i ] / n : 0.0; + cvm::real d = us - them; + sum2 += d*d; + } + } else { + for (size_t i = 0; i < data.size(); i++) { + cvm::real d = other_grid.data[i] - data[i]; + sum2 += d*d; + } + } + + return sqrt(sum2/this->data.size()); +} + colvar_grid_gradient::colvar_grid_gradient() - : colvar_grid(), - samples(NULL), - weights(NULL) + : colvar_grid(), samples(NULL), full_samples(0), min_samples(0) {} + colvar_grid_gradient::colvar_grid_gradient(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, nx_i.size()), - samples(NULL), - weights(NULL) + : colvar_grid(nx_i, 0.0, nx_i.size()), samples(NULL), full_samples(0), min_samples(0) {} + colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars) - : colvar_grid(colvars, 0.0, colvars.size()), - samples(NULL), - weights(NULL) + : colvar_grid(colvars, 0.0, colvars.size()), samples(NULL), full_samples(0), min_samples(0) {} +colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in) + : colvar_grid(colvars, 0.0, colvars.size()), samples(samples_in), full_samples(0), min_samples(0) +{ + samples_in->has_parent_data = true; +} + + colvar_grid_gradient::colvar_grid_gradient(std::string &filename) : colvar_grid(), - samples(NULL), - weights(NULL) + samples(NULL) { std::istream &is = cvm::main()->proxy->input_stream(filename, "gradient file"); @@ -280,6 +415,57 @@ colvar_grid_gradient::colvar_grid_gradient(std::string &filename) cvm::main()->proxy->close_input_stream(filename); } +std::string colvar_grid_gradient::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_gradient::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream &colvar_grid_gradient::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream &colvar_grid_gradient::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream &colvar_grid_gradient::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream &colvar_grid_gradient::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_gradient::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_gradient::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_gradient::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_gradient::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} std::istream & colvar_grid_gradient::read_multicol(std::istream &is, bool add) { @@ -371,9 +557,38 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) } +/// \brief Return the RMSD between this grid's data and another one +/// Grids must have the same dimensions. +cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid) const +{ + if (other_grid.multiplicity() != this->multiplicity()) { + cvm::error("Error: trying to subtract two grids with " + "different multiplicity.\n"); + return -1.; + } -integrate_potential::integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients) + if (other_grid.data.size() != this->data.size()) { + cvm::error("Error: trying to subtract two grids with " + "different size.\n"); + return -1.; + } + + cvm::real sum2 = 0.0; + std::vector ix; + size_t imult; + for (ix = new_index(); index_ok(ix); incr(ix)) { + for (imult = 0; imult < this->multiplicity(); imult++) { + cvm::real d = this->value_output(ix, imult) - other_grid.value_output(ix, imult); + sum2 += d*d; + } + } + return sqrt(sum2/this->data.size()); +} + + +integrate_potential::integrate_potential(std::vector &colvars, std::shared_ptr gradients) : colvar_grid_scalar(colvars, true), + b_smoothed(false), gradients(gradients) { // parent class colvar_grid_scalar is constructed with margin option set to true @@ -402,8 +617,9 @@ integrate_potential::integrate_potential(std::vector &colvars, colvar_ } -integrate_potential::integrate_potential(colvar_grid_gradient * gradients) - : gradients(gradients) +integrate_potential::integrate_potential(std::shared_ptr gradients) + : b_smoothed(false), + gradients(gradients) { nd = gradients->num_variables(); nx = gradients->number_of_points_vec(); @@ -425,7 +641,7 @@ integrate_potential::integrate_potential(colvar_grid_gradient * gradients) } -int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err) +int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err, bool verbose) { int iter = 0; @@ -438,22 +654,24 @@ int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::r } else { corr = 0.0; } - std::vector ix; // Iterate over valid indices in gradient grid for (ix = new_index(); gradients->index_ok(ix); incr(ix)) { set_value(ix, sum); - sum += (gradients->value_output(ix) - corr) * widths[0]; + cvm::real val = gradients->value_output_smoothed(ix, b_smoothed); + sum += (val - corr) * widths[0]; } if (index_ok(ix)) { // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid + // If not, sum should be zero set_value(ix, sum); } } else if (nd <= 3) { nr_linbcg_sym(divergence, data, tol, itmax, iter, err); - cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err) + "\n"); + if (verbose) + cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err)); } else { cvm::error("Cannot integrate PMF in dimension > 3\n"); @@ -477,7 +695,7 @@ void integrate_potential::update_div_neighbors(const std::vector &ix0) std::vector ix(ix0); int i, j, k; - // If not periodic, expanded grid ensures that neighbors of ix0 are valid grid points + // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points if (nd == 1) { return; @@ -509,30 +727,23 @@ void integrate_potential::update_div_neighbors(const std::vector &ix0) } } + void integrate_potential::get_grad(cvm::real * g, std::vector &ix) { - size_t count, i; - bool edge = gradients->wrap_edge(ix); // Detect edge if non-PBC + size_t i; + bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC - if (gradients->samples) { - count = gradients->samples->value(ix); - } else { - count = 1; + if (edge) { + for ( i = 0; ivalue(ix)); - cvm::real const fact = 1.0 / count; - for ( i = 0; ivector_value_smoothed(ix, g, b_smoothed); } + void integrate_potential::update_div_local(const std::vector &ix0) { const size_t linear_index = address(ix0); diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index e2fc1e0fe2..4cbbb10961 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -10,21 +10,23 @@ #ifndef COLVARGRID_H #define COLVARGRID_H -#include -#include +#include +#include #include "colvar.h" #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" + /// \brief Grid of values of a function of several collective /// variables \param T The data type /// /// Only scalar colvars supported so far: vector colvars are treated as arrays template class colvar_grid : public colvarparse { -protected: + //protected: +public: // TODO create accessors for these after all instantiations work /// Number of dimensions size_t nd; @@ -374,7 +376,7 @@ public: { for (size_t i = 0; i < nd; i++) { if (periodic[i]) { - ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) } else { if (ix[i] < 0 || ix[i] >= nx[i]) { cvm::error("Trying to wrap illegal index vector (non-PBC) for a grid point: " @@ -387,25 +389,58 @@ public: /// Wrap an index vector around periodic boundary conditions /// or detects edges if non-periodic - inline bool wrap_edge(std::vector & ix) const + inline bool wrap_detect_edge(std::vector & ix) const { bool edge = false; for (size_t i = 0; i < nd; i++) { if (periodic[i]) { - ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result - } else if (ix[i] == -1 || ix[i] == nx[i]) { + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) + } else if (ix[i] < 0 || ix[i] >= nx[i]) { edge = true; } } return edge; } + /// Wrap an index vector around periodic boundary conditions + /// or brings back to nearest edge if non-periodic + inline bool wrap_to_edge(std::vector & ix, std::vector & edge_bin) const + { + bool edge = false; + edge_bin = ix; + for (size_t i = 0; i < nd; i++) { + if (periodic[i]) { + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) + edge_bin[i] = ix[i]; + } else if (ix[i] < 0) { + edge = true; + edge_bin[i] = 0; + } else if (ix[i] >= nx[i]) { + edge = true; + edge_bin[i] = nx[i] - 1; + } + } + return edge; + } + + /// \brief Report the bin corresponding to the current value of variable i inline int current_bin_scalar(int const i) const { return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i); } + /// \brief Report the flattened bin address corresponding to the current value of all variables + /// and assign first or last bin if out of boundaries + inline int current_bin_flat_bound() const + { + std::vector index = new_index(); + for (size_t i = 0; i < nd; i++) { + index[i] = current_bin_scalar_bound(i); + } + return address(index); + } + /// \brief Report the bin corresponding to the current value of variable i /// and assign first or last bin if out of boundaries inline int current_bin_scalar_bound(int const i) const @@ -447,6 +482,9 @@ public: inline int value_to_bin_scalar_bound(colvarvalue const &value, const int i) const { int bin_index = cvm::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] ); + + // Wrap bins for periodic dimensions before truncating + if (periodic[i]) bin_index %= nx[i]; if (bin_index < 0) bin_index=0; if (bin_index >=int(nx[i])) bin_index=int(nx[i])-1; return (int) bin_index; @@ -490,6 +528,13 @@ public: data[i] = t; } + /// Get the value at the point with linear address i (for speed) + inline T get_value(size_t i) const + { + return data[i]; + } + + /// \brief Get the change from this to other_grid /// and store the result in this. /// this_grid := other_grid - this_grid @@ -515,6 +560,7 @@ public: has_data = true; } + /// \brief Copy data from another grid of the same type, AND /// identical definition (boundaries, widths) /// Added for shared ABF. @@ -753,6 +799,7 @@ public: has_data = true; } + // /// Get the pointer to the binned value indexed by ix // inline T const *value_p (std::vector const &ix) // { @@ -803,109 +850,12 @@ public: } } - /// Write the grid parameters (number of colvars, boundaries, width and number of points) - std::ostream & write_params(std::ostream &os) - { - size_t i; - os << "grid_parameters {\n n_colvars " << nd << "\n"; + /// Write the current grid parameters to a string + std::string get_state_params() const; - os << " lower_boundaries "; - for (i = 0; i < nd; i++) - os << " " << lower_boundaries[i]; - os << "\n"; - - os << " upper_boundaries "; - for (i = 0; i < nd; i++) - os << " " << upper_boundaries[i]; - os << "\n"; - - os << " widths "; - for (i = 0; i < nd; i++) - os << " " << widths[i]; - os << "\n"; - - os << " sizes "; - for (i = 0; i < nd; i++) - os << " " << nx[i]; - os << "\n"; - - os << "}\n"; - return os; - } - - /// Read a grid definition from a config string + /// Read new grid parameters from a string int parse_params(std::string const &conf, - colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal) - { - if (cvm::debug()) cvm::log("Reading grid configuration from string.\n"); - - std::vector old_nx = nx; - std::vector old_lb = lower_boundaries; - std::vector old_ub = upper_boundaries; - std::vector old_w = widths; - - { - size_t nd_in = 0; - // this is only used in state files - colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent); - if (nd_in != nd) { - cvm::error("Error: trying to read data for a grid " - "that contains a different number of colvars ("+ - cvm::to_str(nd_in)+") than the grid defined " - "in the configuration file("+cvm::to_str(nd)+ - ").\n"); - return COLVARS_ERROR; - } - } - - // underscore keywords are used in state file - colvarparse::get_keyval(conf, "lower_boundaries", - lower_boundaries, lower_boundaries, colvarparse::parse_silent); - colvarparse::get_keyval(conf, "upper_boundaries", - upper_boundaries, upper_boundaries, colvarparse::parse_silent); - - // camel case keywords are used in config file - colvarparse::get_keyval(conf, "lowerBoundaries", - lower_boundaries, lower_boundaries, parse_mode); - colvarparse::get_keyval(conf, "upperBoundaries", - upper_boundaries, upper_boundaries, parse_mode); - - colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); - - // only used in state file - colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); - - if (nd < lower_boundaries.size()) nd = lower_boundaries.size(); - - if (! use_actual_value.size()) use_actual_value.assign(nd, false); - if (! periodic.size()) periodic.assign(nd, false); - if (! widths.size()) widths.assign(nd, 1.0); - - cvm::real eps = 1.e-10; - - bool new_params = false; - if (old_nx.size()) { - for (size_t i = 0; i < nd; i++) { - if (old_nx[i] != nx[i] || - cvm::sqrt(cv[i]->dist2(old_lb[i], lower_boundaries[i])) > eps || - cvm::sqrt(cv[i]->dist2(old_ub[i], upper_boundaries[i])) > eps || - cvm::fabs(old_w[i] - widths[i]) > eps) { - new_params = true; - } - } - } else { - new_params = true; - } - - // reallocate the array in case the grid params have just changed - if (new_params) { - init_from_boundaries(); - // data.clear(); // no longer needed: setup calls clear() - return this->setup(nx, T(), mult); - } - - return COLVARS_OK; - } + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); /// \brief Check that the grid information inside (boundaries, /// widths, ...) is consistent with the current setting of the @@ -950,83 +900,33 @@ public: } } + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); - /// \brief Read grid entry in restart file - std::istream & read_restart(std::istream &is) - { - std::streampos const start_pos = is.tellg(); - std::string key, conf; - if ((is >> key) && (key == std::string("grid_parameters"))) { - is.seekg(start_pos, std::ios::beg); - is >> colvarparse::read_block("grid_parameters", &conf); - parse_params(conf, colvarparse::parse_silent); - } else { - cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n"); - is.seekg(start_pos, std::ios::beg); - } - read_raw(is); - return is; - } + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); - /// \brief Write grid entry in restart file - std::ostream & write_restart(std::ostream &os) - { - write_params(os); - write_raw(os); - return os; - } + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); - /// \brief Write the grid data without labels, as they are - /// represented in memory - /// \param buf_size Number of values per line - std::ostream & write_raw(std::ostream &os, - size_t const buf_size = 3) const - { - std::streamsize const w = os.width(); - std::streamsize const p = os.precision(); + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); - std::vector ix = new_index(); - size_t count = 0; - for ( ; index_ok(ix); incr(ix)) { - for (size_t imult = 0; imult < mult; imult++) { - os << " " - << std::setw(w) << std::setprecision(p) - << value_output(ix, imult); - if (((++count) % buf_size) == 0) - os << "\n"; - } - } - // write a final newline only if buffer is not empty - if ((count % buf_size) != 0) - os << "\n"; + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); - return os; - } + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; - /// \brief Read data written by colvar_grid::write_raw() - std::istream & read_raw(std::istream &is) - { - std::streampos const start_pos = is.tellg(); - - for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { - for (size_t imult = 0; imult < mult; imult++) { - T new_value; - if (is >> new_value) { - value_input(ix, new_value, imult); - } else { - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - cvm::error("Error: failed to read all of the grid points from file. Possible explanations: grid parameters in the configuration (lowerBoundary, upperBoundary, width) are different from those in the file, or the file is corrupt/incomplete.\n"); - return is; - } - } - } - - has_data = true; - return is; - } + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; /// Read a grid written by write_multicol(), incrementing if add is true std::istream & read_multicol(std::istream &is, bool add = false); @@ -1082,16 +982,50 @@ public: } /// \brief Get the binned count indexed by ix from the newly read data - inline size_t const & new_count(std::vector const &ix, - size_t const &imult = 0) + inline size_t const & new_value(std::vector const &ix) { - return new_data[address(ix) + imult]; + return new_data[address(ix)]; } + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; + /// Read a grid written by write_multicol(), incrementin if data is true std::istream & read_multicol(std::istream &is, bool add = false); - /// Read a grid written by write_multicol(), incrementin if data is true + /// Read a grid written by write_multicol(), incrementing if add is true int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); @@ -1129,10 +1063,88 @@ public: has_data = true; } + /// \brief Return the average number of samples in a given "radius" around current bin + /// Really a hypercube of length 2*radius + 1 + inline int local_sample_count(int radius) + { + std::vector ix0 = new_index(); + std::vector ix = new_index(); + + for (size_t i = 0; i < nd; i++) { + ix0[i] = current_bin_scalar_bound(i); + } + if (radius < 1) { + // Simple case: no averaging + if (index_ok(ix0)) + return value(ix0); + else + return 0; + } + size_t count = 0; + size_t nbins = 0; + int i, j, k; + bool edge; + ix = ix0; + // Treat each dimension separately to simplify code + switch (nd) + { + case 1: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + break; + case 2: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + for (j = -radius; j <= radius; j++) { + ix[1] = ix0[1] + j; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + } + break; + case 3: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + for (j = -radius; j <= radius; j++) { + ix[1] = ix0[1] + j; + for (k = -radius; k <= radius; k++) { + ix[2] = ix0[2] + k; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + } + } + break; + default: + cvm::error("Error: local_sample_count is not implemented for grids of dimension > 3", COLVARS_NOT_IMPLEMENTED); + break; + } + + if (nbins) + // Integer division - an error on the order of 1 doesn't matter + return count / nbins; + else + return 0.0; + } + + /// \brief Return the log-gradient from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_count) inline cvm::real log_gradient_finite_diff(const std::vector &ix0, - int n = 0) + int n = 0, int offset = 0) { cvm::real A0, A1, A2; std::vector ix = ix0; @@ -1140,10 +1152,10 @@ public: // TODO this can be rewritten more concisely with wrap_edge() if (periodic[n]) { ix[n]--; wrap(ix); - A0 = value(ix); + A0 = value(ix) + offset; ix = ix0; ix[n]++; wrap(ix); - A1 = value(ix); + A1 = value(ix) + offset; if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1152,10 +1164,10 @@ public: } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; - A0 = value(ix); + A0 = value(ix) + offset; ix = ix0; ix[n]++; - A1 = value(ix); + A1 = value(ix) + offset; if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1166,9 +1178,9 @@ public: // edge: use 2nd order derivative int increment = (ix[n] == 0 ? 1 : -1); // move right from left edge, or the other way around - A0 = value(ix); - ix[n] += increment; A1 = value(ix); - ix[n] += increment; A2 = value(ix); + A0 = value(ix) + offset; + ix[n] += increment; A1 = value(ix) + offset; + ix[n] += increment; A2 = value(ix) + offset; if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { @@ -1178,8 +1190,10 @@ public: } } + /// \brief Return the gradient of discrete count from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_count) inline cvm::real gradient_finite_diff(const std::vector &ix0, int n = 0) { @@ -1261,10 +1275,45 @@ public: has_data = true; } + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; + /// Read a grid written by write_multicol(), incrementin if data is true std::istream & read_multicol(std::istream &is, bool add = false); - /// Read a grid written by write_multicol(), incrementin if data is true + /// Read a grid written by write_multicol(), incrementing if add is true int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); @@ -1336,8 +1385,61 @@ public: } } + + /// \brief Return the log-gradient from finite differences + /// on the *same* grid for dimension n + /// (colvar_grid_scalar) + inline cvm::real log_gradient_finite_diff(const std::vector &ix0, + int n = 0, int offset = 0) + { + cvm::real A0, A1, A2; + std::vector ix = ix0; + + // TODO this can be rewritten more concisely with wrap_edge() + if (periodic[n]) { + ix[n]--; wrap(ix); + A0 = value(ix) + offset; + ix = ix0; + ix[n]++; wrap(ix); + A1 = value(ix) + offset; + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return (cvm::logn(A1) - cvm::logn(A0)) + / (widths[n] * 2.); + } + } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge + ix[n]--; + A0 = value(ix) + offset; + ix = ix0; + ix[n]++; + A1 = value(ix) + offset; + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return (cvm::logn(A1) - cvm::logn(A0)) + / (widths[n] * 2.); + } + } else { + // edge: use 2nd order derivative + int increment = (ix[n] == 0 ? 1 : -1); + // move right from left edge, or the other way around + A0 = value(ix) + offset; + ix[n] += increment; A1 = value(ix) + offset; + ix[n] += increment; A2 = value(ix) + offset; + if (A0 * A1 * A2 == 0) { + return 0.; // can't handle empty bins + } else { + return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1) + - 0.5 * cvm::logn(A2)) * increment / widths[n]; + } + } + } + + /// \brief Return the gradient of discrete count from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_scalar) inline cvm::real gradient_finite_diff(const std::vector &ix0, int n = 0) { @@ -1365,7 +1467,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return (A1 - A0) / (widths[n] * 2.); + return cvm::real(A1 - A0) / (widths[n] * 2.); } } else { // edge: use 2nd order derivative @@ -1374,27 +1476,29 @@ public: A0 = value(ix); ix[n] += increment; A1 = value(ix); ix[n] += increment; A2 = value(ix); - return (-1.5 * A0 + 2. * A1 - - 0.5 * A2) * increment / widths[n]; + return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) + - 0.5 * cvm::real(A2)) * increment / widths[n]; } } + /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) - virtual cvm::real value_output(std::vector const &ix, - size_t const &imult = 0) const + virtual inline cvm::real value_output(std::vector const &ix, + size_t const &imult = 0) const override { + int s; if (imult > 0) { cvm::error("Error: trying to access a component " "larger than 1 in a scalar data grid.\n"); return 0.; } if (samples) { - return (samples->value(ix) > 0) ? - (data[address(ix)] / cvm::real(samples->value(ix))) : + return ( (s = samples->value(ix)) > 0) ? + (data[address(ix) + imult] / cvm::real(s)) : 0.0; } else { - return data[address(ix)]; + return data[address(ix) + imult]; } } @@ -1402,7 +1506,7 @@ public: virtual void value_input(std::vector const &ix, cvm::real const &new_value, size_t const &imult = 0, - bool add = false) + bool add = false) override { if (imult > 0) { cvm::error("Error: trying to access a component " @@ -1411,7 +1515,7 @@ public: } if (add) { if (samples) - data[address(ix)] += new_value * samples->new_count(ix); + data[address(ix)] += new_value * samples->new_value(ix); else data[address(ix)] += new_value; } else { @@ -1438,6 +1542,10 @@ public: /// \brief Assuming that the map is a normalized probability density, /// calculates the entropy (uses widths if they are defined) cvm::real entropy() const; + + /// \brief Return the RMSD between this grid's data and another one + /// Grids must have the same dimensions. + cvm::real grid_rmsd(colvar_grid_scalar const &other_grid) const; }; @@ -1449,11 +1557,7 @@ public: /// \brief Provide the sample count by which each binned value /// should be divided - colvar_grid_count *samples; - - /// \brief Provide the floating point weights by which each binned value - /// should be divided (alternate to samples, only one should be non-null) - colvar_grid_scalar *weights; + std::shared_ptr samples; /// Default constructor colvar_grid_gradient(); @@ -1471,26 +1575,68 @@ public: /// Constructor from a multicol file colvar_grid_gradient(std::string &filename); - /// Read a grid written by write_multicol(), incrementin if data is true - virtual std::istream & read_multicol(std::istream &is, bool add = false); + /// Constructor from a vector of colvars and a pointer to the count grid + colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in); + + /// Parameters for smoothing data with low sampling + int full_samples; + int min_samples; + + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; /// Read a grid written by write_multicol(), incrementin if data is true - virtual int read_multicol(std::string const &filename, + std::istream & read_multicol(std::istream &is, bool add = false); + + /// Read a grid written by write_multicol(), incrementin if data is true + int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); /// Write grid in a format which is both human-readable and gnuplot-friendly - virtual std::ostream & write_multicol(std::ostream &os) const; + std::ostream & write_multicol(std::ostream &os) const; /// Write grid in a format which is both human-readable and gnuplot-friendly - virtual int write_multicol(std::string const &filename, + int write_multicol(std::string const &filename, std::string description = "grid file") const; /// Write the grid data without labels, as they are represented in memory - virtual std::ostream & write_opendx(std::ostream &os) const; + std::ostream & write_opendx(std::ostream &os) const; /// Write the grid data without labels, as they are represented in memory - virtual int write_opendx(std::string const &filename, + int write_opendx(std::string const &filename, std::string description = "grid file") const; /// \brief Get a vector with the binned value(s) indexed by ix, normalized if applicable @@ -1516,6 +1662,7 @@ public: } } + /// \brief Accumulate the value inline void acc_value(std::vector const &ix, std::vector const &values) { for (size_t imult = 0; imult < mult; imult++) { @@ -1535,28 +1682,89 @@ public: samples->incr_count(ix); } - /// \brief Accumulate the gradient based on the force (i.e. sums the - /// opposite of the force) with a non-integer weight - inline void acc_force_weighted(std::vector const &ix, - cvm::real const *forces, - cvm::real weight) { - for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] -= forces[imult] * weight; - } - weights->acc_value(ix, weight); - } - /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) virtual cvm::real value_output(std::vector const &ix, - size_t const &imult = 0) const + size_t const &imult = 0) const override { - if (samples) - return (samples->value(ix) > 0) ? - (data[address(ix) + imult] / cvm::real(samples->value(ix))) : + int s; + if (samples) { + return ( (s = samples->value(ix)) > 0) ? + (data[address(ix) + imult] / cvm::real(s)) : 0.0; - else + } else { return data[address(ix) + imult]; + } + } + + /// Compute the inverse weight corresponding to smoothing factor as in ABF + /// to normalize sums over steps into averages + inline cvm::real smooth_inverse_weight(cvm::real weight) + { + cvm::real fact; + if ( weight <= min_samples ) { + fact = 0.0; + } else if ( weight < full_samples ) { + fact = (weight - min_samples) / (weight * cvm::real(full_samples - min_samples)); + } else { + fact = 1.0 / weight; + } + return fact; + } + + + /// \brief Return the scalar value of the function at ix divided by its + /// number of samples (if the count grid is defined), possibly smoothed + /// by a ramp function going from 0 to 1 between minSamples and fullSamples. + /// Only makes sense if dimension is 1 + virtual inline cvm::real value_output_smoothed(std::vector const &ix, bool smoothed = true) + { + cvm::real weight, fact; + + if (samples) { + weight = cvm::real(samples->value(ix)); + } else { + weight = 1.; + } + + if (smoothed) { + fact = smooth_inverse_weight(weight); + } else { + fact = weight > 0. ? 1. / weight : 0.; + } + + return fact * data[address(ix)]; + } + + /// \brief Obtain the vector value of the function at ix divided by its + /// number of samples (if the count grid is defined), possibly smoothed + /// by a ramp function going from 0 to 1 between minSamples and fullSamples. + inline void vector_value_smoothed(std::vector const &ix, cvm::real *grad, bool smoothed = true) + { + cvm::real weight, fact; + + if (samples) { + weight = cvm::real(samples->value(ix)); + } else { + weight = 1.; + } + + if (smoothed) { + fact = smooth_inverse_weight(weight); + } else { + fact = weight > 0. ? 1. / weight : 0.; + } + + cvm::real *p = &(data[address(ix)]); + + // Appease Clang analyzer, which likes to assume that mult is zero + #ifdef __clang_analyzer__ + assert(mult > 0); + #endif + + for (size_t imult = 0; imult < mult; imult++) { + grad[imult] = fact * p[imult]; + } } /// \brief Get the value from a formatted output and transform it @@ -1565,11 +1773,11 @@ public: virtual void value_input(std::vector const &ix, cvm::real const &new_value, size_t const &imult = 0, - bool add = false) + bool add = false) override { if (add) { if (samples) - data[address(ix) + imult] += new_value * samples->new_count(ix); + data[address(ix) + imult] += new_value * samples->new_value(ix); else data[address(ix) + imult] += new_value; } else { @@ -1583,31 +1791,26 @@ public: /// Compute and return average value for a 1D gradient grid - inline cvm::real average() + inline cvm::real average(bool smoothed = false) { - size_t n = 0; - if (nd != 1 || nx[0] == 0) { return 0.0; } cvm::real sum = 0.0; - std::vector ix = new_index(); - if (samples) { - for ( ; index_ok(ix); incr(ix)) { - if ( (n = samples->value(ix)) ) - sum += value(ix) / n; - } - } else { - for ( ; index_ok(ix); incr(ix)) { - sum += value(ix); - } + for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { + sum += value_output_smoothed(ix, smoothed); } + return (sum / cvm::real(nx[0])); } + /// \brief Return the RMSD between this grid's data and another one + /// Grids must have the same dimensions. + cvm::real grid_rmsd(colvar_grid_gradient const &other_grid) const; + /// \brief If the grid is 1-dimensional, integrate it and write the - /// integral to a file + /// integral to a file (DEPRECATED by the integrate_potential class) void write_1D_integral(std::ostream &os); }; @@ -1626,18 +1829,22 @@ class integrate_potential : public colvar_grid_scalar {} /// Constructor from a vector of colvars + gradient grid - integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients); + integrate_potential(std::vector &colvars, std::shared_ptr gradients); /// Constructor from a gradient grid (for processing grid files without a Colvars config) - integrate_potential(colvar_grid_gradient * gradients); + integrate_potential(std::shared_ptr gradients); /// \brief Calculate potential from divergence (in 2D); return number of steps - int integrate(const int itmax, const cvm::real & tol, cvm::real & err); + int integrate(const int itmax, const cvm::real & tol, cvm::real & err, bool verbose = true); /// \brief Update matrix containing divergence and boundary conditions /// based on new gradient point value, in neighboring bins void update_div_neighbors(const std::vector &ix); + /// \brief Update matrix containing divergence and boundary conditions + /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf + void update_div_local(const std::vector &ix); + /// \brief Set matrix containing divergence and boundary conditions /// based on complete gradient grid void set_div(); @@ -1648,20 +1855,20 @@ class integrate_potential : public colvar_grid_scalar add_constant(-1.0 * minimum_value()); } + /// \brief Flag requesting the use of a smoothed version of the gradient (default: false) + bool b_smoothed; + + protected: // Reference to gradient grid - colvar_grid_gradient *gradients; + std::shared_ptr gradients; /// Array holding divergence + boundary terms (modified Neumann) if not periodic std::vector divergence; // std::vector inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning - /// \brief Update matrix containing divergence and boundary conditions - /// called by update_div_neighbors - void update_div_local(const std::vector &ix); - /// Obtain the gradient vector at given location ix, if available /// or zero if it is on the edge of the gradient grid /// ix gets wrapped in PBC diff --git a/lib/colvars/colvargrid_def.h b/lib/colvars/colvargrid_def.h index f2245f3d81..fa6531271b 100644 --- a/lib/colvars/colvargrid_def.h +++ b/lib/colvars/colvargrid_def.h @@ -19,6 +19,233 @@ #include "colvarproxy.h" #include "colvar.h" #include "colvargrid.h" +#include "colvars_memstream.h" + + +template IST &read_restart_template_(colvar_grid &g, IST &is) +{ + auto const start_pos = is.tellg(); + std::string conf; + if ((is >> colvarparse::read_block("grid_parameters", &conf)) && + (g.parse_params(conf, colvarparse::parse_restart) == COLVARS_OK) && g.read_raw(is)) { + return is; + } + auto const error_pos = is.tellg(); + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error("Error: in reading grid state from stream at position " + cvm::to_str(error_pos) + + "\n", + COLVARS_INPUT_ERROR); + return is; +} + + +template std::istream &colvar_grid::read_restart(std::istream &is) +{ + return read_restart_template_(*this, is); +} + + +template cvm::memory_stream &colvar_grid::read_restart(cvm::memory_stream &is) +{ + return read_restart_template_(*this, is); +} + + +template std::ostream &colvar_grid::write_restart(std::ostream &os) +{ + os << "grid_parameters {\n" << get_state_params() << "}\n"; + write_raw(os); + return os; +} + + +template cvm::memory_stream &colvar_grid::write_restart(cvm::memory_stream &os) +{ + os << std::string("grid_parameters") << get_state_params(); + write_raw(os); + return os; +} + + +template IST &read_raw_template_(colvar_grid &g, IST &is) +{ + auto const start_pos = is.tellg(); + + for (std::vector ix = g.new_index(); g.index_ok(ix); g.incr(ix)) { + for (size_t imult = 0; imult < g.mult; imult++) { + T new_value; + if (is >> new_value) { + g.value_input(ix, new_value, imult); + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error( + "Error: failed to read all of the grid points from file. Possible explanations: grid " + "parameters in the configuration (lowerBoundary, upperBoundary, width) are different " + "from those in the file, or the file is corrupt/incomplete.\n", + COLVARS_INPUT_ERROR); + return is; + } + } + } + + g.has_data = true; + return is; +} + + +template std::istream &colvar_grid::read_raw(std::istream &is) +{ + return read_raw_template_(*this, is); +} + + +template cvm::memory_stream &colvar_grid::read_raw(cvm::memory_stream &is) +{ + return read_raw_template_(*this, is); +} + + +template +std::ostream &colvar_grid::write_raw(std::ostream &os, size_t const buf_size) const +{ + auto const w = os.width(); + auto const p = os.precision(); + + size_t count = 0; + for (auto ix = new_index(); index_ok(ix); incr(ix)) { + for (size_t imult = 0; imult < mult; imult++) { + os << " " << std::setw(w) << std::setprecision(p) << value_output(ix, imult); + if (((++count) % buf_size) == 0) + os << "\n"; + } + } + // write a final newline only if buffer is not empty + if ((count % buf_size) != 0) + os << "\n"; + + return os; +} + + +template +cvm::memory_stream &colvar_grid::write_raw(cvm::memory_stream &os, size_t const buf_size) const +{ + for (auto ix = new_index(); index_ok(ix); incr(ix)) { + for (size_t imult = 0; imult < mult; imult++) { + os << value_output(ix, imult); + } + } + return os; +} + + +template std::string colvar_grid::get_state_params() const +{ + std::ostringstream os; + size_t i; + os << " n_colvars " << nd << "\n"; + + os << " lower_boundaries "; + for (i = 0; i < nd; i++) + os << " " << lower_boundaries[i]; + os << "\n"; + + os << " upper_boundaries "; + for (i = 0; i < nd; i++) + os << " " << upper_boundaries[i]; + os << "\n"; + + os << " widths "; + for (i = 0; i < nd; i++) + os << " " << widths[i]; + os << "\n"; + + os << " sizes "; + for (i = 0; i < nd; i++) + os << " " << nx[i]; + os << "\n"; + + return os.str(); +} + + +template int colvar_grid::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + if (cvm::debug()) + cvm::log("Reading grid configuration from string.\n"); + + std::vector old_nx = nx; + std::vector old_lb = lower_boundaries; + std::vector old_ub = upper_boundaries; + std::vector old_w = widths; + + { + size_t nd_in = 0; + // this is only used in state files + colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent); + if (nd_in != nd) { + cvm::error("Error: trying to read data for a grid " + "that contains a different number of colvars ("+ + cvm::to_str(nd_in)+") than the grid defined " + "in the configuration file("+cvm::to_str(nd)+ + ").\n"); + return COLVARS_ERROR; + } + } + + // underscore keywords are used in state file + colvarparse::get_keyval(conf, "lower_boundaries", + lower_boundaries, lower_boundaries, colvarparse::parse_silent); + colvarparse::get_keyval(conf, "upper_boundaries", + upper_boundaries, upper_boundaries, colvarparse::parse_silent); + + // camel case keywords are used in config file + colvarparse::get_keyval(conf, "lowerBoundaries", + lower_boundaries, lower_boundaries, parse_mode); + colvarparse::get_keyval(conf, "upperBoundaries", + upper_boundaries, upper_boundaries, parse_mode); + + colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); + + // only used in state file + colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); + + if (nd < lower_boundaries.size()) nd = lower_boundaries.size(); + + if (! use_actual_value.size()) use_actual_value.assign(nd, false); + if (! periodic.size()) periodic.assign(nd, false); + if (! widths.size()) widths.assign(nd, 1.0); + + cvm::real eps = 1.e-10; + + bool new_params = false; + if (old_nx.size()) { + for (size_t i = 0; i < nd; i++) { + if (old_nx[i] != nx[i] || + cvm::sqrt(cv[i]->dist2(old_lb[i], lower_boundaries[i])) > eps || + cvm::sqrt(cv[i]->dist2(old_ub[i], upper_boundaries[i])) > eps || + cvm::fabs(old_w[i] - widths[i]) > eps) { + new_params = true; + } + } + } else { + new_params = true; + } + + // reallocate the array in case the grid params have just changed + if (new_params) { + init_from_boundaries(); + // data.clear(); // no longer needed: setup calls clear() + return this->setup(nx, T(), mult); + } + + return COLVARS_OK; +} template @@ -90,6 +317,9 @@ std::istream & colvar_grid::read_multicol(std::istream &is, bool add) for (size_t i = 0; i < nd; i++ ) { if ( !(is >> x) ) end_of_file = true; bin[i] = value_to_bin_scalar(x, i); + // if x is out of bounds and we are using PBC, wrap it + // Ignore out of bounds points in non-PBC + wrap_detect_edge(bin); } if (end_of_file) break; diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 68cd402e1c..25b1efe209 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -7,13 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include #include -#include -#include -#include +#include +#include #include -#include #include "colvarmodule.h" #include "colvarparse.h" @@ -21,6 +18,7 @@ #include "colvar.h" #include "colvarbias.h" #include "colvarbias_abf.h" +#include "colvarbias_abmd.h" #include "colvarbias_alb.h" #include "colvarbias_histogram.h" #include "colvarbias_histogram_reweight_amd.h" @@ -29,7 +27,7 @@ #include "colvarscript.h" #include "colvaratoms.h" #include "colvarcomp.h" - +#include "colvars_memstream.h" /// Track usage of Colvars features @@ -69,6 +67,11 @@ protected: }; +namespace { + constexpr uint32_t colvars_magic_number = 2013813594; +} + + colvarmodule::colvarmodule(colvarproxy *proxy_in) { depth_s = 0; @@ -98,16 +101,14 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) version_int = proxy->get_version_from_string(COLVARS_VERSION); cvm::log(cvm::line_marker); - cvm::log("Initializing the collective variables module, version "+ - version()+".\n"); + cvm::log( + "Initializing the collective variables module, version " + version() + + (patch_version_number() ? (" (patch " + cvm::to_str(patch_version_number()) + ")") : "") + + ".\n"); cvm::log("Please cite Fiorin et al, Mol Phys 2013:\n" " https://doi.org/10.1080/00268976.2013.813594\n" "as well as all other papers listed below for individual features used.\n"); - if (proxy->smp_enabled() == COLVARS_OK) { - cvm::log("SMP parallelism is enabled; if needed, use \"smp off\" to override this.\n"); - } - #if (__cplusplus >= 201103L) cvm::log("This version was built with the C++11 standard or higher.\n"); #else @@ -116,8 +117,38 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) " https://colvars.github.io/README-c++11.html\n"); #endif + cvm::log("Summary of compile-time features available in this build:\n"); + + if (proxy->check_smp_enabled() == COLVARS_NOT_IMPLEMENTED) { + cvm::log(" - SMP parallelism: not available\n"); + } else { + if (proxy->check_smp_enabled() == COLVARS_OK) { + cvm::log(" - SMP parallelism: enabled (num. threads = " + to_str(proxy->smp_num_threads()) + ")\n"); + } else { + cvm::log(" - SMP parallelism: available, but not enabled\n"); + } + } + +#if defined(LEPTON) + cvm::log(" - Lepton custom functions: available\n"); +#else + cvm::log(" - Lepton custom functions: not available\n"); +#endif + +#if defined(COLVARS_TCL) + cvm::log(" - Tcl interpreter: available\n"); +#else + cvm::log(" - Tcl interpreter: not available\n"); +#endif + // set initial default values + binary_restart = false; + char const *env_var = getenv("COLVARS_BINARY_RESTART"); + if (env_var && atoi(env_var)) { + binary_restart = true; + } + // "it_restart" will be set by the input state file, if any; // "it" should be updated by the proxy colvarmodule::it = colvarmodule::it_restart = 0; @@ -182,6 +213,13 @@ size_t colvarmodule::size() const } +void colvarmodule::set_initial_step(step_number it_in) +{ + cvm::log("Setting initial step number from MD engine: " + cvm::to_str(it_in) + "\n"); + it = it_restart = it_in; +} + + int colvarmodule::read_config_file(char const *config_filename) { cvm::log(cvm::line_marker); @@ -327,6 +365,7 @@ void colvarmodule::config_changed() int colvarmodule::parse_global_params(std::string const &conf) { + int error_code = COLVARS_OK; // TODO document and then echo this keyword parse->get_keyval(conf, "logLevel", log_level_, log_level_, colvarparse::parse_silent); @@ -334,10 +373,7 @@ int colvarmodule::parse_global_params(std::string const &conf) std::string units; if (parse->get_keyval(conf, "units", units)) { units = colvarparse::to_lower_cppstr(units); - int error_code = proxy->set_unit_system(units, (colvars.size() != 0)); - if (error_code != COLVARS_OK) { - return error_code; - } + error_code |= proxy->set_unit_system(units, (colvars.size() != 0)); } } @@ -346,7 +382,7 @@ int colvarmodule::parse_global_params(std::string const &conf) size_t pos = 0; while (parse->key_lookup(conf, "indexFile", &index_file_name, &pos)) { cvm::log("# indexFile = \""+index_file_name+"\"\n"); - read_index_file(index_file_name.c_str()); + error_code |= read_index_file(index_file_name.c_str()); index_file_name.clear(); } } @@ -358,9 +394,8 @@ int colvarmodule::parse_global_params(std::string const &conf) } bool b_analysis = true; - if (parse->get_keyval(conf, "analysis", b_analysis, true, - colvarparse::parse_silent)) { - cvm::log("Warning: keyword \"analysis\" is deprecated: it is now set " + if (parse->get_keyval(conf, "analysis", b_analysis, true, colvarparse::parse_silent)) { + cvm::log("Warning: keyword \"analysis\" is deprecated: it is now always set " "to true; individual analyses are performed only if requested."); } @@ -391,7 +426,12 @@ int colvarmodule::parse_global_params(std::string const &conf) parse->get_keyval(conf, "sourceTclFile", source_Tcl_script); #endif - return cvm::get_error(); + if (proxy->engine_name() == "GROMACS" && proxy->version_number() >= 20231003) { + parse->get_keyval(conf, "defaultInputStateFile", default_input_state_file_, + default_input_state_file_); + } + + return error_code; } @@ -522,6 +562,9 @@ int colvarmodule::parse_biases(std::string const &conf) /// initialize ABF instances parse_biases_type(conf, "abf"); + /// initialize ABMD instances + parse_biases_type(conf, "abmd"); + /// initialize adaptive linear biases parse_biases_type(conf, "ALB"); @@ -791,28 +834,26 @@ int colvarmodule::calc() // write restart files and similar data if (restart_out_freq && (cvm::step_relative() > 0) && - ((cvm::step_absolute() % restart_out_freq) == 0) ) { + ((cvm::step_absolute() % restart_out_freq) == 0)) { if (restart_out_name.size()) { // Write restart file, if different from main output error_code |= write_restart_file(restart_out_name); - } else { - error_code |= write_restart_file(output_prefix()+".colvars.state"); + } else if (output_prefix().size()) { + error_code |= write_restart_file(output_prefix() + ".colvars.state"); } - cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - // TODO remove this when corrFunc becomes a bias - error_code |= (*cvi)->write_output_files(); + if (output_prefix().size()) { + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + // TODO remove this when corrFunc becomes a bias + error_code |= (*cvi)->write_output_files(); + } + for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { + error_code |= (*bi)->write_state_to_replicas(); + } + cvm::decrease_depth(); } - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - error_code |= (*bi)->write_state_to_replicas(); - } - cvm::decrease_depth(); } // Write output files for biases, at the specified frequency for each @@ -881,7 +922,7 @@ int colvarmodule::calc_colvars() } // if SMP support is available, split up the work - if (proxy->smp_enabled() == COLVARS_OK) { + if (proxy->check_smp_enabled() == COLVARS_OK) { // first, calculate how much work (currently, how many active CVCs) each colvar has @@ -963,8 +1004,16 @@ int colvarmodule::calc_biases() } } - // if SMP support is available, split up the work - if (proxy->smp_enabled() == COLVARS_OK) { + bool biases_need_main_thread = false; + for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { + if ((*bi)->replica_share_freq() > 0) { + // Biases that share data with replicas need read/write access to I/O or MPI + biases_need_main_thread = true; + } + } + + // If SMP support is available, split up the work (unless biases need to use main thread's memory) + if (proxy->check_smp_enabled() == COLVARS_OK && !biases_need_main_thread) { if (use_scripted_forces && !scripting_after_biases) { // calculate biases and scripted forces in parallel @@ -980,10 +1029,12 @@ int colvarmodule::calc_biases() error_code |= calc_scripted_forces(); } + // Straight loop over biases on a single thread cvm::increase_depth(); for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { error_code |= (*bi)->update(); if (cvm::get_error()) { + cvm::decrease_depth(); return error_code; } } @@ -994,7 +1045,7 @@ int colvarmodule::calc_biases() total_bias_energy += (*bi)->get_energy(); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return error_code; } @@ -1082,9 +1133,22 @@ int colvarmodule::write_restart_file(std::string const &out_name) cvm::log("Saving collective variables state to \""+out_name+"\".\n"); std::ostream &restart_out_os = proxy->output_stream(out_name, "state file"); if (!restart_out_os) return COLVARS_FILE_ERROR; - if (!write_restart(restart_out_os)) { - return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + + if (binary_restart) { + cvm::memory_stream mem_os; + if (!write_state(mem_os)) { + return cvm::error("Error: in writing binary state information to file.\n", COLVARS_ERROR); + } + if (!restart_out_os.write(reinterpret_cast(mem_os.output_buffer()), + mem_os.length())) { + return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + } + } else { + if (!write_state(restart_out_os)) { + return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + } } + proxy->close_output_stream(out_name); // Take the opportunity to flush colvars.traj @@ -1097,7 +1161,7 @@ int colvarmodule::write_restart_string(std::string &output) { cvm::log("Saving state to output buffer.\n"); std::ostringstream os; - if (!write_restart(os)) { + if (!write_state(os)) { return cvm::error("Error: in writing restart to buffer.\n", COLVARS_FILE_ERROR); } output = os.str(); @@ -1207,9 +1271,17 @@ int colvarmodule::end_of_step() int colvarmodule::update_engine_parameters() { - if (this->size() == 0) return cvm::get_error(); - for (std::vector::iterator cvi = variables()->begin(); - cvi != variables()->end(); cvi++) { + if (size() == 0) { + // No-op if no variables or biases are defined + return cvm::get_error(); + } + if (proxy->simulation_running()) { + cvm::log("Current simulation parameters: initial step = " + cvm::to_str(it) + + ", integration timestep = " + cvm::to_str(dt()) + "\n"); + } + cvm::log("Updating atomic parameters (masses, charges, etc).\n"); + for (std::vector::iterator cvi = variables()->begin(); cvi != variables()->end(); + cvi++) { (*cvi)->setup(); } return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); @@ -1250,10 +1322,10 @@ int colvarmodule::reset() parse->clear(); // Iterate backwards because we are deleting the elements as we go - for (std::vector::reverse_iterator bi = biases.rbegin(); - bi != biases.rend(); - bi++) { - delete *bi; // the bias destructor updates the biases array + while (!biases.empty()) { + colvarbias* tail = biases.back(); + biases.pop_back(); + delete tail; // the bias destructor updates the biases array } biases.clear(); biases_active_.clear(); @@ -1262,11 +1334,11 @@ int colvarmodule::reset() reinterpret_cast *>(num_biases_types_used_)->clear(); // Iterate backwards because we are deleting the elements as we go - for (std::vector::reverse_iterator cvi = colvars.rbegin(); - cvi != colvars.rend(); - cvi++) { - delete *cvi; // the colvar destructor updates the colvars array - } + while (!colvars.empty()) { + colvar* cvi = colvars.back(); + colvars.pop_back(); + delete cvi; // the colvar destructor updates the colvars array + }; colvars.clear(); reset_index_groups(); @@ -1274,64 +1346,119 @@ int colvarmodule::reset() proxy->flush_output_streams(); proxy->reset(); - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + clear_error(); + + return COLVARS_OK; } int colvarmodule::setup_input() { - if (proxy->input_prefix().size()) { - // Read a state file - std::string restart_in_name(proxy->input_prefix()+ - std::string(".colvars.state")); - std::istream *input_is = &(proxy->input_stream(restart_in_name, - "restart file/channel", - false)); + if (proxy->input_prefix().empty() && (!proxy->input_stream_exists("input state string")) && + input_state_buffer_.empty()) { + // If no input sources have been defined up to this point, use defaultInputStateFile + proxy->set_input_prefix(default_input_state_file_); + } + + if (!proxy->input_prefix().empty()) { + + // Read state from a file + + std::string restart_in_name(proxy->input_prefix() + std::string(".colvars.state")); + std::istream *input_is = &(proxy->input_stream(restart_in_name, "restart file/channel", false)); if (!*input_is) { // Try without the suffix ".colvars.state" restart_in_name = proxy->input_prefix(); - input_is = &(proxy->input_stream(restart_in_name, - "restart file/channel")); + input_is = &(proxy->input_stream(restart_in_name, "restart file/channel")); if (!*input_is) { + // Error message has already been printed, return now return COLVARS_FILE_ERROR; } } - // Now that the file has been opened, clear this field so that this - // function will not be called twice - proxy->input_prefix().clear(); + // Now that the file has been opened, clear this field so that this block + // will not be executed twice + proxy->set_input_prefix(""); - cvm::log(cvm::line_marker); - cvm::log("Loading state from file \""+restart_in_name+"\".\n"); - read_restart(*input_is); cvm::log(cvm::line_marker); - proxy->close_input_stream(restart_in_name); + input_is->seekg(0, std::ios::end); + size_t const file_size = input_is->tellg(); + input_is->seekg(0, std::ios::beg); - return cvm::get_error(); - } + bool binary_state_file = false; - // TODO This could soon be redundant - if (proxy->input_buffer() != NULL) { - // Read a string buffer - char const *buffer = proxy->input_buffer(); - size_t const buffer_size = strlen(proxy->input_buffer()); - // Clear proxy pointer for the next round - proxy->input_buffer() = NULL; - if (buffer_size > 0) { - std::istringstream input_is; - // Replace the buffer of input_is; work around the lack of const in - // pubsetbuf's prototype (which also needs to support output streams) - input_is.rdbuf()->pubsetbuf(const_cast(buffer), buffer_size); - cvm::log(cvm::line_marker); - cvm::log("Loading state from input buffer.\n"); - read_restart(input_is); - cvm::log(cvm::line_marker); - return cvm::get_error(); + uint32_t file_magic_number = 0; + if (file_size > sizeof(uint32_t)) { + if (input_is->read(reinterpret_cast(&file_magic_number), sizeof(uint32_t))) { + if (file_magic_number == colvars_magic_number) { + binary_state_file = true; + } + input_is->seekg(0, std::ios::beg); + } } + + if (binary_state_file) { + cvm::log("Loading state from binary file \"" + restart_in_name + "\".\n"); + // TODO integrate istream.read() into memory_stream to avoid copying + auto *buf = new unsigned char[file_size]; + if (input_is->read(reinterpret_cast(buf), file_size)) { + cvm::memory_stream mem_is(file_size, buf); + if (!read_state(mem_is)) { + input_is->setstate(std::ios::failbit); + cvm::error("Error: cannot interpret contents of binary file \"" + restart_in_name + + "\".\n", + COLVARS_INPUT_ERROR); + } + } else { + cvm::error("Error: cannot read from binary file \"" + restart_in_name + "\".\n", + COLVARS_INPUT_ERROR); + } + delete[] buf; + } else { + cvm::log("Loading state from text file \"" + restart_in_name + "\".\n"); + read_state(*input_is); + } + cvm::log(cvm::line_marker); + + // Now that an explicit state file was read, we shall ignore any other restart info + if (proxy->input_stream_exists("input state string")) { + proxy->delete_input_stream("input state string"); + } + input_state_buffer_.clear(); + + proxy->delete_input_stream(restart_in_name); } - return COLVARS_OK; + if (proxy->input_stream_exists("input state string")) { + + if (!input_state_buffer_.empty()) { + return cvm::error("Error: formatted/text and unformatted/binary input state buffers are " + "defined at the same time.\n", + COLVARS_BUG_ERROR); + } + + cvm::log(cvm::line_marker); + cvm::log("Loading state from formatted string.\n"); + read_state(proxy->input_stream("input state string")); + cvm::log(cvm::line_marker); + + proxy->delete_input_stream("input state string"); + } + + if (!input_state_buffer_.empty()) { + cvm::log(cvm::line_marker); + cvm::log("Loading state from unformatted memory.\n"); + cvm::memory_stream ms(input_state_buffer_.size(), input_state_buffer_.data()); + read_state(ms); + cvm::log(cvm::line_marker); + + input_state_buffer_.clear(); + } + + default_input_state_file_.clear(); + + return get_error(); } @@ -1344,36 +1471,39 @@ int colvarmodule::setup_output() std::string(proxy->restart_output_prefix()+".colvars.state") : std::string(""); + std::string const state_file_format(binary_restart ? " (binary format)" : ""); + if (restart_out_name.size()) { - cvm::log("The restart output state file will be \""+ + cvm::log("The restart output state file" + state_file_format + " will be \""+ restart_out_name+"\".\n"); } - output_prefix() = proxy->output_prefix(); - if (output_prefix().size()) { - cvm::log("The final output state file will be \""+ - (output_prefix().size() ? - std::string(output_prefix()+".colvars.state") : - std::string("colvars.state"))+"\".\n"); - // cvm::log (cvm::line_marker); + if (output_prefix() != proxy->output_prefix()) { + output_prefix() = proxy->output_prefix(); + if (output_prefix().size()) { + cvm::log("The final output state file will be \"" + + (output_prefix().size() ? std::string(output_prefix() + ".colvars.state") + : std::string("colvars.state")) + + "\".\n"); + } + + if (proxy->output_stream_exists(cv_traj_name)) { + // Close old file + proxy->close_output_stream(cv_traj_name); + cv_traj_write_labels = true; + } + + cv_traj_name = + (output_prefix().size() ? std::string(output_prefix() + ".colvars.traj") : std::string("")); + + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + error_code |= (*bi)->setup_output(); + } } - cv_traj_name = - (output_prefix().size() ? - std::string(output_prefix()+".colvars.traj") : - std::string("")); - - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - error_code |= (*bi)->setup_output(); - } - - if (error_code != COLVARS_OK || cvm::get_error()) { - set_error_bits(COLVARS_FILE_ERROR); - } - - return cvm::get_error(); + return error_code; } @@ -1390,8 +1520,7 @@ std::string colvarmodule::state_file_prefix(char const *filename) } - -std::istream & colvarmodule::read_restart(std::istream &is) +template IST & colvarmodule::read_state_template_(IST &is) { bool warn_total_forces = false; @@ -1417,8 +1546,11 @@ std::istream & colvarmodule::read_restart(std::istream &is) } if (restart_version() != version()) { - cvm::log("This state file was generated with version "+ - restart_version()+"\n"); + cvm::log("This state file was generated with version " + restart_version() + "\n"); + if (std::is_same::value) { + cvm::log("Warning: compatibility between differetn Colvars versions is not " + "guaranteed for unformatted (binary) state files.\n"); + } } if (restart_version_number() < 20160810) { @@ -1453,35 +1585,73 @@ std::istream & colvarmodule::read_restart(std::istream &is) } +std::istream & colvarmodule::read_state(std::istream &is) +{ + return read_state_template_(is); +} + + +cvm::memory_stream &colvarmodule::read_state(cvm::memory_stream &is) +{ + uint32_t file_magic_number = 0; + if (!(is >> file_magic_number)) { + return is; + } + if (file_magic_number == colvars_magic_number) { + return read_state_template_(is); + } else { + is.setstate(std::ios::failbit); + cvm::error("Error: magic number of binary file (" + + cvm::to_str(static_cast(file_magic_number)) + + ") does not match the expected magic number for a Colvars state file (" + + cvm::to_str(static_cast(colvars_magic_number)) + ").\n", + COLVARS_INPUT_ERROR); + } + return is; +} + + +int colvarmodule::set_input_state_buffer(size_t n, unsigned char *buf) +{ + input_state_buffer_.clear(); + std::copy(buf, buf + n, std::back_inserter(input_state_buffer_)); + return COLVARS_OK; +} + + +int colvarmodule::set_input_state_buffer(std::vector &buf) +{ + input_state_buffer_ = std::move(buf); + return COLVARS_OK; +} + std::istream & colvarmodule::read_objects_state(std::istream &is) { - std::streampos pos = 0; + auto pos = is.tellg(); std::string word; - while (is.good()) { + while (is) { pos = is.tellg(); - word.clear(); - is >> word; - if (word.size()) { + if (is >> word) { - is.seekg(pos, std::ios::beg); + is.seekg(pos); if (word == "colvar") { cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - if ( !((*cvi)->read_state(is)) ) { + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + if (!((*cvi)->read_state(is))) { // Here an error signals that the variable is a match, but the // state is corrupt; otherwise, the variable rewinds is silently - cvm::error("Error: in reading restart configuration for " - "collective variable \""+(*cvi)->name+"\".\n", + cvm::error("Error: in reading state for collective variable \"" + + (*cvi)->name + "\" at position " + cvm::to_str(is.tellg()) + + " in stream.\n", COLVARS_INPUT_ERROR); } - if (is.tellg() > pos) break; // found it + if (is.tellg() > pos) + break; // found it } cvm::decrease_depth(); @@ -1498,11 +1668,12 @@ std::istream & colvarmodule::read_objects_state(std::istream &is) } if (!((*bi)->read_state(is))) { // Same as above, an error means a match but the state is incorrect - cvm::error("Error: in reading restart configuration for bias \""+ - (*bi)->name+"\".\n", + cvm::error("Error: in reading state for bias \"" + (*bi)->name + "\" at position " + + cvm::to_str(is.tellg()) + " in stream.\n", COLVARS_INPUT_ERROR); } - if (is.tellg() > pos) break; // found it + if (is.tellg() > pos) + break; // found it } cvm::decrease_depth(); } @@ -1521,6 +1692,25 @@ std::istream & colvarmodule::read_objects_state(std::istream &is) } +cvm::memory_stream &colvarmodule::read_objects_state(cvm::memory_stream &is) +{ + // An unformatted stream must match the objects' exact configuration + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + if (!(*cvi)->read_state(is)) { + return is; + } + } + for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { + if (!(*bi)->read_state(is)) { + return is; + } + } + cvm::decrease_depth(); + return is; +} + + int colvarmodule::print_total_forces_errning(bool warn_total_forces) { if (warn_total_forces) { @@ -1643,18 +1833,24 @@ int colvarmodule::read_traj(char const *traj_filename, } -std::ostream & colvarmodule::write_restart(std::ostream &os) +template OST &colvarmodule::write_state_template_(OST &os) { - os.setf(std::ios::scientific, std::ios::floatfield); - os << "configuration {\n" - << " step " << std::setw(it_width) - << it << "\n" - << " dt " << dt() << "\n" - << " version " << std::string(COLVARS_VERSION) << "\n"; + bool const formatted = !std::is_same::value; + + std::ostringstream oss; + oss.setf(std::ios::scientific, std::ios::floatfield); + oss << " step " << std::setw(it_width) + << it << "\n" + << " dt " << dt() << "\n" + << " version " << std::string(COLVARS_VERSION) << "\n"; if (proxy->units.size() > 0) { - os << " units " << proxy->units << "\n"; + oss << " units " << proxy->units << "\n"; } - os << "}\n\n"; + + os << std::string("configuration"); + if (formatted) os << " {\n"; + os << oss.str(); + if (formatted) os << "}\n\n"; int error_code = COLVARS_OK; @@ -1681,7 +1877,32 @@ std::ostream & colvarmodule::write_restart(std::ostream &os) } -std::ostream & colvarmodule::write_traj_label(std::ostream &os) +std::ostream &colvarmodule::write_state(std::ostream &os) +{ + return write_state_template_(os); +} + + +cvm::memory_stream &colvarmodule::write_state(cvm::memory_stream &os) +{ + if (os << colvars_magic_number) { + write_state_template_(os); + } + return os; +} + + +int colvarmodule::write_state_buffer(std::vector &buffer) +{ + cvm::memory_stream os(buffer); + if (os << colvars_magic_number) { + write_state_template_(os); + } + return os ? COLVARS_OK : COLVARS_ERROR; +} + + +std::ostream &colvarmodule::write_traj_label(std::ostream &os) { os.setf(std::ios::scientific, std::ios::floatfield); @@ -1765,7 +1986,7 @@ size_t & colvarmodule::depth() { // NOTE: do not call log() or error() here, to avoid recursion colvarmodule *cv = cvm::main(); - if (proxy->smp_enabled() == COLVARS_OK) { + if (proxy->check_smp_enabled() == COLVARS_OK) { int const nt = proxy->smp_num_threads(); if (int(cv->depth_v.size()) != nt) { proxy->smp_lock(); @@ -1810,7 +2031,7 @@ void colvarmodule::clear_error() int colvarmodule::error(std::string const &message, int code) { - set_error_bits(code); + set_error_bits(code >= 0 ? code : COLVARS_ERROR); std::string const trailing_newline = (message.size() > 0) ? (message[message.size()-1] == '\n' ? "" : "\n") : ""; @@ -1930,15 +2151,6 @@ int colvarmodule::reset_index_groups() } -int cvm::load_atoms(char const *file_name, - cvm::atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value) -{ - return proxy->load_atoms(file_name, atoms, pdb_field, pdb_field_value); -} - - int cvm::load_coords(char const *file_name, std::vector *pos, cvm::atom_group *atoms, @@ -1953,7 +2165,7 @@ int cvm::load_coords(char const *file_name, atoms->create_sorted_ids(); - std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); + std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); // Differentiate between PDB and XYZ files if (colvarparse::to_lower_cppstr(ext) == std::string(".xyz")) { @@ -1965,11 +2177,12 @@ int cvm::load_coords(char const *file_name, error_code |= cvm::main()->load_coords_xyz(file_name, &sorted_pos, atoms); } else { // Otherwise, call proxy function for PDB - error_code |= proxy->load_coords(file_name, - sorted_pos, atoms->sorted_ids(), - pdb_field, pdb_field_value); + error_code |= proxy->load_coords_pdb(file_name, sorted_pos, atoms->sorted_ids(), pdb_field, + pdb_field_value); } + if (error_code != COLVARS_OK) return error_code; + std::vector const &map = atoms->sorted_ids_map(); for (size_t i = 0; i < atoms->size(); i++) { (*pos)[map[i]] = sorted_pos[i]; @@ -1985,7 +2198,7 @@ int cvm::load_coords_xyz(char const *filename, bool keep_open) { std::istream &xyz_is = proxy->input_stream(filename, "XYZ file"); - unsigned int natoms; + size_t natoms; char symbol[256]; std::string line; cvm::real x = 0.0, y = 0.0, z = 0.0; @@ -2009,12 +2222,19 @@ int cvm::load_coords_xyz(char const *filename, cvm::getline(xyz_is, line); xyz_is.width(255); } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } + if (pos->size() > natoms) { + proxy->close_input_stream(filename); + return cvm::error("File \"" + std::string(filename) + "\" contains fewer atoms (" + cvm::to_str(natoms) + + ") than expected (" + cvm::to_str(pos->size()) + ").", COLVARS_INPUT_ERROR); + } + std::vector::iterator pos_i = pos->begin(); size_t xyz_natoms = 0; - if (pos->size() != natoms) { // Use specified indices + if (pos->size() < natoms) { // Use specified indices int next = 0; // indices are zero-based if (!atoms) { // In the other branch of this test, reading all positions from the file, @@ -2022,6 +2242,13 @@ int cvm::load_coords_xyz(char const *filename, return cvm::error("Trying to read partial positions with invalid atom group pointer", COLVARS_BUG_ERROR); } + + if (static_cast(atoms->sorted_ids().back()) > natoms) { + proxy->close_input_stream(filename); + return cvm::error("File \"" + std::string(filename) + "\" contains fewer atoms (" + cvm::to_str(natoms) + + ") than expected (" + cvm::to_str(atoms->sorted_ids().back()) + ").", COLVARS_INPUT_ERROR); + } + std::vector::const_iterator index = atoms->sorted_ids().begin(); for ( ; pos_i != pos->end() ; pos_i++, index++) { @@ -2038,6 +2265,7 @@ int cvm::load_coords_xyz(char const *filename, (*pos_i)[2] = proxy->angstrom_to_internal(z); xyz_natoms++; } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } } @@ -2053,12 +2281,14 @@ int cvm::load_coords_xyz(char const *filename, (*pos_i)[2] = proxy->angstrom_to_internal(z); xyz_natoms++; } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } } } if (xyz_natoms != pos->size()) { + proxy->close_input_stream(filename); return cvm::error("Error: The number of positions read from file \""+ std::string(filename)+"\" does not match the number of "+ "positions required: "+cvm::to_str(xyz_natoms)+" vs. "+ diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 236d432a95..fa84b1ad75 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -10,7 +10,7 @@ #ifndef COLVARMODULE_H #define COLVARMODULE_H -#include +#include #include "colvars_version.h" @@ -19,9 +19,11 @@ #endif /*! \mainpage Main page -This is the Developer's documentation for the Collective Variables Module. +This is the Developer's documentation for the Collective Variables module (Colvars). You can browse the class hierarchy or the list of source files. + +Please note that this documentation is only supported for the master branch, and its features may differ from those in a given release of a simulation package. */ /// \file colvarmodule.h @@ -33,26 +35,15 @@ You can browse the class hierarchy or the list of source files. /// shared between all object instances) to be accessed from other /// objects. -#define COLVARS_OK 0 -#define COLVARS_ERROR 1 -#define COLVARS_NOT_IMPLEMENTED (1<<1) -#define COLVARS_INPUT_ERROR (1<<2) // out of bounds or inconsistent input -#define COLVARS_BUG_ERROR (1<<3) // Inconsistent state indicating bug -#define COLVARS_FILE_ERROR (1<<4) -#define COLVARS_MEMORY_ERROR (1<<5) -#define COLVARS_NO_SUCH_FRAME (1<<6) // Cannot load the requested frame - -#include +#include +#include #include #include -#include -#include class colvarparse; class colvar; class colvarbias; class colvarproxy; -class colvarscript; class colvarvalue; @@ -67,14 +58,6 @@ class colvarvalue; /// child objects class colvarmodule { -private: - - /// Impossible to initialize the main object without arguments - colvarmodule(); - - /// Integer representing the version string (allows comparisons) - int version_int; - public: /// Get the version string (YYYY-MM-DD format) @@ -89,9 +72,21 @@ public: return version_int; } - friend class colvarproxy; - // TODO colvarscript should be unaware of colvarmodule's internals - friend class colvarscript; + /// Get the patch version number (non-zero in patch releases of other packages) + int patch_version_number() const + { + return patch_version_int; + } + +private: + + /// Integer representing the version string (allows comparisons) + int version_int = 0; + + /// Patch version number (non-zero in patch releases of other packages) + int patch_version_int = 0; + +public: /// Use a 64-bit integer to store the step number typedef long long step_number; @@ -190,7 +185,9 @@ public: template class matrix2d; class quaternion; class rotation; + class usage; + class memory_stream; /// Residue identifier typedef int residue_id; @@ -205,8 +202,6 @@ public: // allow these classes to access protected data class atom; class atom_group; - friend class atom; - friend class atom_group; typedef std::vector::iterator atom_iter; typedef std::vector::const_iterator atom_const_iter; @@ -247,6 +242,8 @@ public: return it; } + bool binary_restart; + /// \brief Finite difference step size (if there is no dynamics, or /// if gradients need to be tested independently from the size of /// dt) @@ -342,9 +339,19 @@ public: /// \param Pointer to instance of the proxy class (communicate with engine) colvarmodule(colvarproxy *proxy); +private: + + /// Cannot initialize the main object without a proxy + colvarmodule(); + +public: + /// Destructor ~colvarmodule(); + /// Set the initial step number (it is 0 otherwise); may be overridden when reading a state + void set_initial_step(step_number it); + /// Actual function called by the destructor int reset(); @@ -449,17 +456,52 @@ public: /// (Re)initialize the output trajectory and state file (does not write it yet) int setup_output(); - /// Read a restart file - std::istream & read_restart(std::istream &is); +private: + + template IST & read_state_template_(IST &is); + + /// Default input state file; if given, it is read unless the MD engine provides it + std::string default_input_state_file_; + + /// Internal state buffer, to be read as an unformatted stream + std::vector input_state_buffer_; + +public: + + /// Read all objects' state fron a formatted (text) stream + std::istream & read_state(std::istream &is); + + /// Read all objects' state fron an unformatted (binary) stream + memory_stream & read_state(memory_stream &is); + + /// Set an internal state buffer, to be read later as an unformatted stream when ready + int set_input_state_buffer(size_t n, unsigned char *buf); + + /// Same as set_input_state_buffer() for C array, but uses std::move + int set_input_state_buffer(std::vector &buf); /// Read the states of individual objects; allows for changes std::istream & read_objects_state(std::istream &is); + /// Read the states of individual objects; allows for changes + memory_stream & read_objects_state(memory_stream &is); + /// If needed (old restart file), print the warning that cannot be ignored int print_total_forces_errning(bool warn_total_forces); - /// Write the output restart file - std::ostream & write_restart(std::ostream &os); +private: + template OST &write_state_template_(OST &os); + +public: + + /// Write the state of the module to a formatted (text) file + std::ostream & write_state(std::ostream &os); + + /// Write the state of the module to an unformatted (binary) file + memory_stream & write_state(memory_stream &os); + + /// Write the state of the module to an array of bytes (wrapped as a memory_stream object) + int write_state_buffer(std::vector &buffer); /// Strips .colvars.state from filename and checks that it is not empty static std::string state_file_prefix(char const *filename); @@ -650,7 +692,7 @@ public: static void log(std::string const &message, int min_log_level = 10); /// Print a message to the main log and set global error code - static int error(std::string const &message, int code = COLVARS_ERROR); + static int error(std::string const &message, int code = -1); private: @@ -715,17 +757,6 @@ public: /// Clear the index groups loaded so far int reset_index_groups(); - /// \brief Select atom IDs from a file (usually PDB) \param filename name of - /// the file \param atoms array into which atoms read from "filename" will be - /// appended \param pdb_field (optional) if the file is a PDB and this - /// string is non-empty, select atoms for which this field is non-zero - /// \param pdb_field_value (optional) if non-zero, select only atoms whose - /// pdb_field equals this - static int load_atoms(char const *filename, - atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value = 0.0); - /// \brief Load coordinates for a group of atoms from a file (PDB or XYZ); /// if "pos" is already allocated, the number of its elements must match the /// number of entries in "filename" \param filename name of the file \param @@ -755,7 +786,7 @@ public: std::string restart_out_name; /// Pseudo-random number with Gaussian distribution - static real rand_gaussian(void); + static real rand_gaussian(); protected: @@ -838,9 +869,20 @@ public: typedef colvarmodule cvm; - std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); +namespace { + constexpr int32_t COLVARS_OK = 0; + constexpr int32_t COLVARS_ERROR = 1; + constexpr int32_t COLVARS_NOT_IMPLEMENTED = (1<<1); + constexpr int32_t COLVARS_INPUT_ERROR = (1<<2); // out of bounds or inconsistent input + constexpr int32_t COLVARS_BUG_ERROR = (1<<3); // Inconsistent state indicating bug + constexpr int32_t COLVARS_FILE_ERROR = (1<<4); + constexpr int32_t COLVARS_MEMORY_ERROR = (1<<5); + constexpr int32_t COLVARS_NO_SUCH_FRAME = (1<<6); // Cannot load the requested frame +} + + #endif diff --git a/lib/colvars/colvarmodule_refs.h b/lib/colvars/colvarmodule_refs.h index c3fccf297c..2e9615e3b4 100644 --- a/lib/colvars/colvarmodule_refs.h +++ b/lib/colvars/colvarmodule_refs.h @@ -14,6 +14,22 @@ " url = {https://doi.org/10.1016/j.softx.2015.06.001}\n" "}\n"; + paper_count_[std::string("BouRabee2010")] = 0; + paper_url_[std::string("BouRabee2010")] = "https://doi.org/10.1137/090758842"; + paper_bibtex_[std::string("BouRabee2010")] = + "\n" + "@article{BouRabee2010,\n" + " doi = {10.1137/090758842},\n" + " url = {https://doi.org/10.1137/090758842},\n" + " year = {2010},\n" + " volume = {48},\n" + " number = {1},\n" + " pages = {278--297},\n" + " author = {Nawaf Bou-Rabee and Houman Owhadi},\n" + " title = {Long-Run Accuracy of Variational Integrators in the Stochastic Context},\n" + " journal = {{SIAM} Journal on Numerical Analysis}\n" + "}\n"; + paper_count_[std::string("Chen2021")] = 0; paper_url_[std::string("Chen2021")] = "https://doi.org/10.1021/acs.jctc.1c00103"; paper_bibtex_[std::string("Chen2021")] = @@ -182,6 +198,19 @@ " url = {https://doi.org/10.1021/ct9004432}\n" "}\n"; + paper_count_[std::string("Henin2021")] = 0; + paper_url_[std::string("Henin2021")] = "https://doi.org/10.1021/acs.jctc.1c00593"; + paper_bibtex_[std::string("Henin2021")] = + "\n" + "@Article{Henin2021,\n" + " author = {H\\'enin, J.},\n" + " journal = {J. Chem. Theory Comput.},\n" + " title = {Fast and accurate multidimensional free energy integration},\n" + " year = {2021},\n" + " doi = {10.1021/acs.jctc.1c00593},\n" + " url = {https://doi.org/10.1021/acs.jctc.1c00593},\n" + "}\n"; + paper_count_[std::string("Humphrey1996")] = 0; paper_url_[std::string("Humphrey1996")] = "https://doi.org/10.1016/0263-7855(96)00018-5"; paper_bibtex_[std::string("Humphrey1996")] = @@ -215,19 +244,6 @@ " url = {https://doi.org/10.1021/acs.jpcb.6b10055}\n" "}\n"; - paper_count_[std::string("Henin2021")] = 0; - paper_url_[std::string("Henin2021")] = "https://doi.org/10.1021/acs.jctc.1c00593"; - paper_bibtex_[std::string("Henin2021")] = - "\n" - "@Article{Henin2021,\n" - " author = {H\\'enin, J.},\n" - " journal = {J. Chem. Theory Comput.},\n" - " title = {Fast and accurate multidimensional free energy integration},\n" - " year = {2021},\n" - " doi = {10.1021/acs.jctc.1c00593},\n" - " url = {https://doi.org/10.1021/acs.jctc.1c00593},\n" - "}\n"; - paper_count_[std::string("Marinelli2015")] = 0; paper_url_[std::string("Marinelli2015")] = "https://doi.org/10.1016/j.bpj.2015.05.024"; paper_bibtex_[std::string("Marinelli2015")] = @@ -335,6 +351,9 @@ feature_count_[std::string("GROMACS engine")] = 0; feature_paper_map_[std::string("GROMACS engine")] = "Abraham2015"; + feature_count_[std::string("BAOA integrator")] = 0; + feature_paper_map_[std::string("BAOA integrator")] = "BouRabee2010"; + feature_count_[std::string("reweightaMD colvar bias implementation (NAMD)")] = 0; feature_paper_map_[std::string("reweightaMD colvar bias implementation (NAMD)")] = "Chen2021"; @@ -422,14 +441,14 @@ feature_count_[std::string("orientationAngle colvar component (derived from orientation)")] = 0; feature_paper_map_[std::string("orientationAngle colvar component (derived from orientation)")] = "Fiorin2013"; - feature_count_[std::string("orientationProj colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("orientationProj colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("orientationProj colvar component (derived from orientationAngle)")] = 0; + feature_paper_map_[std::string("orientationProj colvar component (derived from orientationAngle)")] = "Fiorin2013"; - feature_count_[std::string("spinAngle colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("spinAngle colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("spinAngle colvar component (derived from tilt)")] = 0; + feature_paper_map_[std::string("spinAngle colvar component (derived from tilt)")] = "Fiorin2013"; - feature_count_[std::string("tilt colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("tilt colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("tilt colvar component (derived from orientationProj)")] = 0; + feature_paper_map_[std::string("tilt colvar component (derived from orientationProj)")] = "Fiorin2013"; feature_count_[std::string("alpha colvar component")] = 0; feature_paper_map_[std::string("alpha colvar component")] = "Fiorin2013"; @@ -479,14 +498,14 @@ feature_count_[std::string("polarPhi colvar component")] = 0; feature_paper_map_[std::string("polarPhi colvar component")] = "Fu2017"; - feature_count_[std::string("eulerPhi colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = "Fu2017"; - feature_count_[std::string("eulerTheta colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = "Fu2017"; - feature_count_[std::string("eulerPsi colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = "Fu2017"; feature_count_[std::string("dipoleAngle colvar component")] = 0; feature_paper_map_[std::string("dipoleAngle colvar component")] = "Garate2019"; @@ -500,6 +519,9 @@ feature_count_[std::string("Internal-forces free energy estimator")] = 0; feature_paper_map_[std::string("Internal-forces free energy estimator")] = "Henin2010"; + feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0; + feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021"; + feature_count_[std::string("VMD engine")] = 0; feature_paper_map_[std::string("VMD engine")] = "Humphrey1996"; @@ -509,9 +531,6 @@ feature_count_[std::string("CZAR eABF estimator")] = 0; feature_paper_map_[std::string("CZAR eABF estimator")] = "Lesage2017"; - feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0; - feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021"; - feature_count_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = 0; feature_paper_map_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = "Marinelli2015"; @@ -539,9 +558,6 @@ feature_count_[std::string("Colvars-GROMACS interface")] = 0; feature_paper_map_[std::string("Colvars-GROMACS interface")] = "n/a"; - feature_count_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = 0; - feature_paper_map_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = "n/a"; - feature_count_[std::string("gspath colvar component")] = 0; feature_paper_map_[std::string("gspath colvar component")] = "n/a"; @@ -571,3 +587,6 @@ feature_count_[std::string("Scripted functions (Tcl)")] = 0; feature_paper_map_[std::string("Scripted functions (Tcl)")] = "n/a"; + + feature_count_[std::string("ABMD bias")] = 0; + feature_paper_map_[std::string("ABMD bias")] = "n/a"; diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 350ec1b56b..76b5c694c1 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -8,12 +8,12 @@ // Colvars repository at GitHub. #include -#include #include #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" +#include "colvars_memstream.h" // space & tab @@ -100,7 +100,7 @@ bool colvarparse::get_key_string_multi_value(std::string const &conf, char const *key, std::vector& data) { bool b_found = false, b_found_any = false; - size_t save_pos = 0, found_count = 0; + size_t save_pos = 0; data.clear(); @@ -110,7 +110,6 @@ bool colvarparse::get_key_string_multi_value(std::string const &conf, if (b_found) { if (!b_found_any) b_found_any = true; - found_count++; data.push_back(data_this); } } while (b_found); @@ -786,14 +785,12 @@ bool colvarparse::key_lookup(std::string const &conf, if (line[brace] == '{') brace_count++; if (line[brace] == '}') brace_count--; if (brace_count == 0) { - data_end = brace+1; break; } brace = line.find_first_of("{}", brace+1); } if (brace_count == 0) { - data_end = brace+1; break; } @@ -869,55 +866,107 @@ colvarparse::read_block::~read_block() std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) { - std::streampos start_pos = is.tellg(); - std::string read_key, next; + auto start_pos = is.tellg(); - if ( !(is >> read_key) || !(read_key == rb.key) || - !(is >> next) ) { - // the requested keyword has not been found, or it is not possible - // to read data after it + std::string read_key; + if ( !(is >> read_key) || !(read_key == rb.key) ) { + // the requested keyword has not been found is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } - if (next != "{") { - if (rb.data) { - *(rb.data) = next; + std::string next; + if (is >> next) { + if (next == "{") { + // Parse a formatted brace-delimited block + rb.read_block_contents(is); + } else { + if (rb.data) { + *(rb.data) = next; + } } - return is; + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::badbit); } - size_t brace_count = 1; + return is; +} + + +std::istream &colvarparse::read_block::read_block_contents(std::istream &is, + bool block_only) const +{ + int brace_count = block_only ? 0 : 1; + auto const start_pos = is.tellg(); std::string line; while (colvarparse::getline_nocomments(is, line)) { size_t br = 0, br_old = 0; - while ( (br = line.find_first_of("{}", br)) != std::string::npos) { - if (line[br] == '{') brace_count++; - if (line[br] == '}') brace_count--; + while ((br = line.find_first_of("{}", br)) != std::string::npos) { + if (line[br] == '{') + brace_count++; + if (line[br] == '}') + brace_count--; br_old = br; br++; } - if (brace_count) { - if (rb.data) { - (rb.data)->append(line + "\n"); + if (brace_count || block_only) { + // Add whole line if (1) brace are unmatched or (2) we're reading the whole stream anyway + if (data) { + data->append(line + "\n"); } - } - else { - if (rb.data) { - (rb.data)->append(line, 0, br_old); + } else { + // Not reading whole block and braces are matched; add until before the last brace + if (data) { + data->append(line.substr(0, br_old) + "\n"); } break; } } - if (brace_count) { - // end-of-file reached - // restore initial position - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + + if (block_only) { + if (is.rdstate() & std::ios::eofbit) { + // Clear EOF errors if we were meant to read the whole block + is.clear(); + } + } else { + if (brace_count) { + // Could not match braces, restore initial position and set fail bit + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } } + + return is; +} + + +cvm::memory_stream &operator>>(cvm::memory_stream &is, colvarparse::read_block const &rb) +{ + auto const start_pos = is.tellg(); + + std::string read_key; + if ( !(is >> read_key) || !(read_key == rb.key) ) { + // the requested keyword has not been found + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + return is; + } + + std::string content; + if (is >> content) { + std::istringstream iss(content); + if (!rb.read_block_contents(iss, true)) { + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + } + return is; } diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index d2286de6cf..105a0857a4 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -11,6 +11,7 @@ #define COLVARPARSE_H #include +#include #include #include "colvarmodule.h" @@ -40,7 +41,7 @@ public: void set_string(std::string const &conf); /// Default destructor - virtual ~colvarparse(); + ~colvarparse() override; /// Get the configuration string (includes comments) inline std::string const & get_config() const @@ -109,12 +110,12 @@ public: bool get_keyval(std::string const &conf, char const *key, int &value, - int const &def_value = (int)0, + int const &def_value = 0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, size_t &value, - size_t const &def_value = (size_t)0, + size_t const &def_value = 0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -134,7 +135,7 @@ public: bool get_keyval(std::string const &conf, char const *key, cvm::real &value, - cvm::real const &def_value = (cvm::real)0.0, + cvm::real const &def_value = 0.0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -159,17 +160,17 @@ public: bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (int)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (size_t)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (long)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -179,7 +180,7 @@ public: bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (cvm::real)0.0), + std::vector const &def_values = std::vector(0, 0.0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -262,33 +263,41 @@ public: { std::string out = ""; for (size_t i = 0; i < in.size(); i++) { - out.append(1, (char) ::tolower(in[i]) ); + out.append(1, static_cast( ::tolower(in[i])) ); } return out; } - /// \brief Helper class to read a block of the type "key { ... }" - /// from a stream and store it in a string + /// Helper class to read a block "key { ... }" from a stream and store it in a string /// - /// Useful on restarts, where the file is too big to be loaded in a - /// string by key_lookup; it can only check that the keyword is - /// correct and the block is properly delimited by braces, not - /// skipping other blocks + /// Useful on restarts, where the file is too big to be loaded in a string + /// by key_lookup(); it can only check that the keyword is correct and the + /// block is properly delimited by braces, not skipping other blocks class read_block { - - /// The keyword that identifies the block - std::string const key; - - /// Where to keep the data (may be NULL) - std::string * const data; - public: - read_block(std::string const &key_in, std::string *data_in = NULL); + read_block(std::string const &key, std::string *data = nullptr); ~read_block(); + /// Read block from stream, first check that key matches, then call read_contents() friend std::istream & operator >> (std::istream &is, read_block const &rb); + + /// Read block from stream, first check that key matches, then call read_contents() + friend cvm::memory_stream & operator >> (cvm::memory_stream &is, read_block const &rb); + + private: + + /// Keyword that identifies the block + std::string const key; + + /// Where to keep the data + std::string * const data; + + /// Read the contents of a formatted block after checking that the keyword matches + /// \param[in] is Stream object + /// \param[in] block_only If true, stream is assumed to contain only the block without braces + std::istream & read_block_contents(std::istream &is, bool block_only = false) const; }; @@ -304,8 +313,8 @@ public: /// within "conf", useful when doing multiple calls bool key_lookup(std::string const &conf, char const *key, - std::string *data = NULL, - size_t *save_pos = NULL); + std::string *data = nullptr, + size_t *save_pos = nullptr); /// \brief Reads a configuration line, adds it to config_string, and returns /// the stream \param is Input stream \param line String that will hold the diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index b09ea6667c..588b7c68d8 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -13,8 +13,9 @@ #include "colvarmodule.h" #include "colvarproxy.h" +#include "colvar.h" +#include "colvarbias.h" #include "colvarscript.h" -#include "colvaratoms.h" #include "colvarmodule_utils.h" @@ -23,6 +24,7 @@ colvarproxy_atoms::colvarproxy_atoms() { atoms_rms_applied_force_ = atoms_max_applied_force_ = 0.0; atoms_max_applied_force_id_ = -1; + modified_atom_list_ = false; updated_masses_ = updated_charges_ = false; } @@ -55,6 +57,7 @@ int colvarproxy_atoms::add_atom_slot(int atom_id) atoms_positions.push_back(cvm::rvector(0.0, 0.0, 0.0)); atoms_total_forces.push_back(cvm::rvector(0.0, 0.0, 0.0)); atoms_new_colvar_forces.push_back(cvm::rvector(0.0, 0.0, 0.0)); + modified_atom_list_ = true; return (atoms_ids.size() - 1); } @@ -71,6 +74,12 @@ int colvarproxy_atoms::check_atom_id(int /* atom_number */) } +int colvarproxy_atoms::check_atom_name_selections_available() +{ + return COLVARS_NOT_IMPLEMENTED; +} + + int colvarproxy_atoms::init_atom(cvm::residue_id const & /* residue */, std::string const & /* atom_name */, std::string const & /* segment_id */) @@ -112,29 +121,6 @@ size_t colvarproxy_atoms::get_num_active_atoms() const } -int colvarproxy_atoms::load_atoms(char const * /* filename */, - cvm::atom_group & /* atoms */, - std::string const & /* pdb_field */, - double) -{ - return cvm::error("Error: loading atom identifiers from a file " - "is currently not implemented.\n", - COLVARS_NOT_IMPLEMENTED); -} - - -int colvarproxy_atoms::load_coords(char const * /* filename */, - std::vector & /* pos */, - std::vector const & /* sorted_ids */, - std::string const & /* pdb_field */, - double) -{ - return cvm::error("Error: loading atomic coordinates from a file " - "is currently not implemented.\n", - COLVARS_NOT_IMPLEMENTED); -} - - void colvarproxy_atoms::compute_rms_atoms_applied_force() { atoms_rms_applied_force_ = @@ -280,7 +266,7 @@ colvarproxy_smp::~colvarproxy_smp() } -int colvarproxy_smp::smp_enabled() +int colvarproxy_smp::check_smp_enabled() { #if defined(_OPENMP) if (b_smp_active) { @@ -299,7 +285,7 @@ int colvarproxy_smp::smp_colvars_loop() colvarmodule *cv = cvm::main(); colvarproxy *proxy = cv->proxy; #pragma omp parallel for - for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) { + for (int i = 0; i < static_cast(cv->variables_active_smp()->size()); i++) { colvar *x = (*(cv->variables_active_smp()))[i]; int x_item = (*(cv->variables_active_smp_items()))[i]; if (cvm::debug()) { @@ -324,7 +310,7 @@ int colvarproxy_smp::smp_biases_loop() #pragma omp parallel { #pragma omp for - for (size_t i = 0; i < cv->biases_active()->size(); i++) { + for (int i = 0; i < static_cast(cv->biases_active()->size()); i++) { colvarbias *b = (*(cv->biases_active()))[i]; if (cvm::debug()) { cvm::log("Calculating bias \""+b->name+"\" on thread "+ @@ -351,7 +337,7 @@ int colvarproxy_smp::smp_biases_script_loop() cv->calc_scripted_forces(); } #pragma omp for - for (size_t i = 0; i < cv->biases_active()->size(); i++) { + for (int i = 0; i < static_cast(cv->biases_active()->size()); i++) { colvarbias *b = (*(cv->biases_active()))[i]; if (cvm::debug()) { cvm::log("Calculating bias \""+b->name+"\" on thread "+ @@ -484,16 +470,21 @@ colvarproxy::~colvarproxy() bool colvarproxy::io_available() { - return (smp_enabled() == COLVARS_OK && smp_thread_id() == 0) || - (smp_enabled() != COLVARS_OK); + return (check_smp_enabled() == COLVARS_OK && smp_thread_id() == 0) || + (check_smp_enabled() != COLVARS_OK); } int colvarproxy::reset() { + if (cvm::debug()) { + cvm::log("colvarproxy::reset()\n"); + } int error_code = COLVARS_OK; error_code |= colvarproxy_atoms::reset(); error_code |= colvarproxy_atom_groups::reset(); + error_code |= colvarproxy_volmaps::reset(); + total_force_requested = false; return error_code; } @@ -541,6 +532,31 @@ int colvarproxy::parse_module_config() } +int colvarproxy::load_atoms_pdb(char const * /* filename */, + cvm::atom_group & /* atoms */, + std::string const & /* pdb_field */, + double /* pdb_field_value */) +{ + return cvm::error( + "Error: loading atom indices from a PDB file is currently not implemented in " + + engine_name() + ".\n", + COLVARS_NOT_IMPLEMENTED); +} + + +int colvarproxy::load_coords_pdb(char const * /* filename */, + std::vector & /* pos */, + std::vector const & /* sorted_ids */, + std::string const & /* pdb_field */, + double /* pdb_field_value */) +{ + return cvm::error( + "Error: loading atomic coordinates from a PDB file is currently not implemented in " + + engine_name() + ".\n", + COLVARS_NOT_IMPLEMENTED); +} + + int colvarproxy::update_input() { return COLVARS_OK; @@ -591,47 +607,78 @@ void colvarproxy::print_input_atomic_data() cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); + "atoms_ids[size = "+cvm::to_str(atoms_ids.size())+ + "] = "+cvm::to_str(atoms_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); + "atoms_refcount[size = "+cvm::to_str(atoms_refcount.size())+ + "] = "+cvm::to_str(atoms_refcount)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_masses = "+cvm::to_str(atoms_masses)+"\n"); + "atoms_masses[size = "+cvm::to_str(atoms_masses.size())+ + "] = "+cvm::to_str(atoms_masses)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_charges = "+cvm::to_str(atoms_charges)+"\n"); + "atoms_charges[size = "+cvm::to_str(atoms_charges.size())+ + "] = "+cvm::to_str(atoms_charges)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_positions = "+cvm::to_str(atoms_positions, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atoms_positions[size = "+cvm::to_str(atoms_positions.size())+ + "] = "+cvm::to_str(atoms_positions, + cvm::cv_width, + cvm::cv_prec)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_total_forces = "+cvm::to_str(atoms_total_forces, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atoms_total_forces[size = "+ + cvm::to_str(atoms_total_forces.size())+ + "] = "+cvm::to_str(atoms_total_forces, + cvm::cv_width, + cvm::cv_prec)+"\n"); cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_ids = "+cvm::to_str(atom_groups_ids)+"\n"); + "atom_groups_ids[size = "+cvm::to_str(atom_groups_ids.size())+ + "] = "+cvm::to_str(atom_groups_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_refcount = "+cvm::to_str(atom_groups_refcount)+"\n"); + "atom_groups_refcount[size = "+ + cvm::to_str(atom_groups_refcount.size())+ + "] = "+cvm::to_str(atom_groups_refcount)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_masses = "+cvm::to_str(atom_groups_masses)+"\n"); + "atom_groups_masses[size = "+ + cvm::to_str(atom_groups_masses.size())+ + "] = "+cvm::to_str(atom_groups_masses)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_charges = "+cvm::to_str(atom_groups_charges)+"\n"); + "atom_groups_charges[size = "+ + cvm::to_str(atom_groups_charges.size())+ + "] = "+cvm::to_str(atom_groups_charges)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_coms = "+cvm::to_str(atom_groups_coms, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atom_groups_coms[size = "+ + cvm::to_str(atom_groups_coms.size())+ + "] = "+cvm::to_str(atom_groups_coms, + cvm::cv_width, + cvm::cv_prec)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_total_forces = "+cvm::to_str(atom_groups_total_forces, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atom_groups_total_forces[size = "+ + cvm::to_str(atom_groups_total_forces.size())+ + "] = "+cvm::to_str(atom_groups_total_forces, + cvm::cv_width, + cvm::cv_prec)+"\n"); cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "volmaps_ids = "+cvm::to_str(volmaps_ids)+"\n"); + "volmaps_ids[size = "+cvm::to_str(volmaps_ids.size())+ + "] = "+cvm::to_str(volmaps_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "volmaps_values = "+cvm::to_str(volmaps_values)+"\n"); + "volmaps_values[size = "+cvm::to_str(volmaps_values.size())+ + "] = "+cvm::to_str(volmaps_values)+"\n"); cvm::log(cvm::line_marker); } diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 5733b8b66d..91db6011e9 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -12,7 +12,6 @@ #include "colvarmodule.h" #include "colvartypes.h" -#include "colvarvalue.h" #include "colvarproxy_io.h" #include "colvarproxy_system.h" #include "colvarproxy_tcl.h" @@ -56,6 +55,9 @@ public: /// corresponding atom yet virtual int check_atom_id(int atom_number); + /// Check whether it is possible to select atoms by residue number name + virtual int check_atom_name_selections_available(); + /// Select this atom for collective variables calculation, using name and /// residue number. Not all programs support this: leave this function as /// is in those cases. @@ -72,31 +74,6 @@ public: /// (costly) set the corresponding atoms_refcount to zero virtual void clear_atom(int index); - /// \brief Select atom IDs from a file (usually PDB) \param filename name of - /// the file \param atoms array to which atoms read from "filename" will be - /// appended \param pdb_field (optional) if the file is a PDB and this - /// string is non-empty, select atoms for which this field is non-zero - /// \param pdb_field_value (optional) if non-zero, select only atoms whose - /// pdb_field equals this - virtual int load_atoms(char const *filename, - cvm::atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value = 0.0); - - /// \brief Load a set of coordinates from a file (usually PDB); if "pos" is - /// already allocated, the number of its elements must match the number of - /// entries in "filename" \param filename name of the file \param pos array - /// of coordinates \param sorted_ids array of sorted internal IDs, used to - /// loop through the file only once \param pdb_field (optional) if the file - /// is a PDB and this string is non-empty, select atoms for which this field - /// is non-zero \param pdb_field_value (optional) if non-zero, select only - /// atoms whose pdb_field equals this - virtual int load_coords(char const *filename, - std::vector &pos, - std::vector const &sorted_ids, - std::string const &pdb_field, - double pdb_field_value = 0.0); - /// Clear atomic data int reset(); @@ -245,6 +222,18 @@ public: return atoms_max_applied_force_id_; } + /// Whether the atom list has been modified internally + inline bool modified_atom_list() const + { + return modified_atom_list_; + } + + /// Reset the modified atom list flag + inline void reset_modified_atom_list() + { + modified_atom_list_ = false; + } + /// Record whether masses have been updated inline bool updated_masses() const { @@ -284,6 +273,9 @@ protected: /// ID of the atom with the maximum norm among all applied forces int atoms_max_applied_force_id_; + /// Whether the atom list has been modified internally + bool modified_atom_list_; + /// Whether the masses and charges have been updated from the host code bool updated_masses_, updated_charges_; @@ -466,7 +458,7 @@ public: bool b_smp_active; /// Whether threaded parallelization is available (TODO: make this a cvm::deps feature) - virtual int smp_enabled(); + virtual int check_smp_enabled(); /// Distribute calculation of colvars (and their components) across threads virtual int smp_colvars_loop(); @@ -565,9 +557,9 @@ public: -/// \brief Interface between the collective variables module and -/// the simulation or analysis program (NAMD, VMD, LAMMPS...). -/// This is the base class: each interfaced program is supported by a derived class. +/// Interface between Colvars and MD engine (GROMACS, LAMMPS, NAMD, VMD...) +/// +/// This is the base class: each engine is supported by a derived class. class colvarproxy : public colvarproxy_system, public colvarproxy_atoms, @@ -589,15 +581,20 @@ public: colvarproxy(); /// Destructor - virtual ~colvarproxy(); + ~colvarproxy() override; - virtual bool io_available() /* override */; + inline std::string const &engine_name() const + { + return engine_name_; + } + + bool io_available() override; /// Request deallocation of the module (currently only implemented by VMD) virtual int request_deletion(); /// Whether deallocation was requested - inline bool delete_requested() + inline bool delete_requested() const { return b_delete_requested; } @@ -608,6 +605,26 @@ public: /// (Re)initialize the module virtual int parse_module_config(); + /// \brief Read a selection of atom IDs from a PDB coordinate file + /// \param[in] filename name of the file + /// \param[in,out] atoms array into which atoms will be read from "filename" + /// \param[in] pdb_field if the file is a PDB and this string is non-empty, + /// select atoms for which this field is non-zero + /// \param[in] pdb_field_value if non-zero, select only atoms whose pdb_field equals this + virtual int load_atoms_pdb(char const *filename, cvm::atom_group &atoms, + std::string const &pdb_field, double pdb_field_value); + + /// \brief Load a set of coordinates from a PDB file + /// \param[in] filename name of the file + /// \param[in,out] pos array of coordinates to fill; if not empty, the number of its elements must match + /// the number of entries in "filename" + /// \param[in] sorted_ids array of sorted internal IDs, used to loop through the file only once + /// \param[in] pdb_field if non-empty, only atoms for which this field is non-zero will be processed + /// \param[in] pdb_field_value if non-zero, process only atoms whose pdb_field equals this + virtual int load_coords_pdb(char const *filename, std::vector &pos, + std::vector const &sorted_ids, std::string const &pdb_field, + double pdb_field_value); + /// (Re)initialize required member data (called after the module) virtual int setup(); @@ -703,7 +720,10 @@ protected: /// Track which features have been acknowledged during the last run size_t features_hash; -private: +protected: + + /// Name of the simulation engine that the derived proxy object supports + std::string engine_name_ = "standalone"; /// Queue of config strings or files to be fed to the module void *config_queue_; diff --git a/lib/colvars/colvarproxy_io.cpp b/lib/colvars/colvarproxy_io.cpp index 225ca40bef..4cfdfeec26 100644 --- a/lib/colvars/colvarproxy_io.cpp +++ b/lib/colvars/colvarproxy_io.cpp @@ -29,7 +29,6 @@ colvarproxy_io::colvarproxy_io() { - input_buffer_ = NULL; restart_frequency_engine = 0; input_stream_error_ = new std::istringstream(); input_stream_error_->setstate(std::ios::badbit); @@ -135,7 +134,9 @@ int colvarproxy_io::rename_file(char const *filename, char const *newfilename) int error_code = COLVARS_OK; #if defined(_WIN32) && !defined(__CYGWIN__) // On straight Windows, must remove the destination before renaming it - error_code |= remove_file(newfilename); + if (_access(newfilename, 00) == 0) { + error_code |= remove_file(newfilename); + } #endif int rename_exit_code = 0; while ((rename_exit_code = std::rename(filename, newfilename)) != 0) { @@ -151,6 +152,51 @@ int colvarproxy_io::rename_file(char const *filename, char const *newfilename) } +int colvarproxy_io::set_input_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + input_prefix_str = prefix; + if (input_prefix_str.rfind(".colvars.state") != std::string::npos) { + input_prefix_str.erase(input_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_output_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + output_prefix_str = prefix; + if (output_prefix_str.rfind(".colvars.state") != std::string::npos) { + output_prefix_str.erase(output_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_restart_output_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + restart_output_prefix_str = prefix; + if (restart_output_prefix_str.rfind(".colvars.state") != std::string::npos) { + restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_default_restart_frequency(int freq) +{ + // TODO check for compatibility with colvarsRestartFrequency + restart_frequency_engine = freq; + return COLVARS_OK; +} + + + std::istream &colvarproxy_io::input_stream(std::string const &input_name, std::string const description, bool error_on_fail) @@ -162,14 +208,19 @@ std::istream &colvarproxy_io::input_stream(std::string const &input_name, } if (colvarproxy_io::input_stream_exists(input_name)) { - return *(input_streams_[input_name]); + std::ifstream *ifs = + dynamic_cast(input_streams_[input_name]); + if (ifs && !ifs->is_open()) { + // This file was opened before, re-open it. Using std::ios::binary to + // work around differences in line termination conventions + // See https://github.com/Colvars/colvars/commit/8236879f7de4 + ifs->open(input_name.c_str(), std::ios::binary); + } + } else { + input_streams_[input_name] = new std::ifstream(input_name.c_str(), + std::ios::binary); } - // Using binary to work around differences in line termination conventions - // See https://github.com/Colvars/colvars/commit/8236879f7de4 - input_streams_[input_name] = new std::ifstream(input_name.c_str(), - std::ios::binary); - if (input_streams_[input_name]->fail() && error_on_fail) { cvm::error("Error: cannot open "+description+" \""+input_name+"\".\n", COLVARS_FILE_ERROR); @@ -179,6 +230,41 @@ std::istream &colvarproxy_io::input_stream(std::string const &input_name, } +std::istream & +colvarproxy_io::input_stream_from_string(std::string const &input_name, + std::string const &content, + std::string const description) +{ + if (!io_available()) { + cvm::error("Error: trying to access an input file/channel " + "from the wrong thread.\n", COLVARS_BUG_ERROR); + return *input_stream_error_; + } + + if (colvarproxy_io::input_stream_exists(input_name)) { + + std::istringstream *iss = + dynamic_cast(input_streams_[input_name]); + if (iss) { + // If there is already a stringstream, replace it + delete iss; + } else { + std::ifstream *ifs = + dynamic_cast(input_streams_[input_name]); + if (ifs) { + if (ifs->is_open()) { + ifs->close(); + } + } + } + } + + input_streams_[input_name] = new std::istringstream(content); + + return *(input_streams_[input_name]); +} + + bool colvarproxy_io::input_stream_exists(std::string const &input_name) { return (input_streams_.count(input_name) > 0); @@ -188,7 +274,38 @@ bool colvarproxy_io::input_stream_exists(std::string const &input_name) int colvarproxy_io::close_input_stream(std::string const &input_name) { if (colvarproxy_io::input_stream_exists(input_name)) { - delete input_streams_[input_name]; + std::ifstream *ifs = dynamic_cast(input_streams_[input_name]); + if (ifs) { + if (ifs->is_open()) { + ifs->close(); + } + } else { + // From a string, just rewind to the begining + std::istringstream * iss = dynamic_cast(input_streams_[input_name]); + if (iss) { + iss->clear(); + iss->seekg(0); + } + } + return COLVARS_OK; + } + return cvm::error("Error: input file/channel \""+input_name+ + "\" does not exist.\n", COLVARS_FILE_ERROR); +} + + +int colvarproxy_io::delete_input_stream(std::string const &input_name) +{ + if (colvarproxy_io::close_input_stream(input_name) == COLVARS_OK) { + std::ifstream *ifs = dynamic_cast(input_streams_[input_name]); + if (ifs) { + delete ifs; + } else { + std::istringstream * iss = dynamic_cast(input_streams_[input_name]); + if (iss) { + delete iss; + } + } input_streams_.erase(input_name); return COLVARS_OK; } @@ -199,7 +316,8 @@ int colvarproxy_io::close_input_stream(std::string const &input_name) int colvarproxy_io::close_input_streams() { - for (std::map::iterator ii = input_streams_.begin(); + for (std::map::iterator ii = input_streams_.begin(); ii != input_streams_.end(); ii++) { delete ii->second; @@ -209,6 +327,19 @@ int colvarproxy_io::close_input_streams() } +std::list colvarproxy_io::list_input_stream_names() const +{ + std::list result; + for (std::map::const_iterator ii = input_streams_.begin(); + ii != input_streams_.end(); + ii++) { + result.push_back(ii->first); + } + return result; +} + + std::ostream & colvarproxy_io::output_stream(std::string const &output_name, std::string const description) { @@ -228,7 +359,7 @@ std::ostream & colvarproxy_io::output_stream(std::string const &output_name, backup_file(output_name.c_str()); - output_streams_[output_name] = new std::ofstream(output_name.c_str()); + output_streams_[output_name] = new std::ofstream(output_name.c_str(), std::ios::binary); if (!*(output_streams_[output_name])) { cvm::error("Error: cannot write to "+description+" \""+output_name+"\".\n", COLVARS_FILE_ERROR); @@ -303,6 +434,7 @@ int colvarproxy_io::close_output_streams() osi != output_streams_.end(); osi++) { (dynamic_cast(osi->second))->close(); + delete osi->second; } output_streams_.clear(); diff --git a/lib/colvars/colvarproxy_io.h b/lib/colvars/colvarproxy_io.h index ee217362d4..726f915c97 100644 --- a/lib/colvars/colvarproxy_io.h +++ b/lib/colvars/colvarproxy_io.h @@ -10,9 +10,10 @@ #ifndef COLVARPROXY_IO_H #define COLVARPROXY_IO_H +#include +#include #include #include -#include /// Methods for data input/output @@ -66,57 +67,80 @@ public: } /// Prefix of the input state file to be read next - inline std::string & input_prefix() + inline std::string const & input_prefix() const { return input_prefix_str; } + /// Initialize input_prefix (NOTE: it will be erased after state file is read) + virtual int set_input_prefix(std::string const &prefix); + /// Default prefix to be used for all output files (final configuration) - inline std::string & output_prefix() + inline std::string const & output_prefix() const { return output_prefix_str; } + /// Set default output prefix + virtual int set_output_prefix(std::string const &prefix); + /// Prefix of the restart (checkpoint) file to be written next - inline std::string & restart_output_prefix() + inline std::string const & restart_output_prefix() const { return restart_output_prefix_str; } + /// Set default restart state file prefix + virtual int set_restart_output_prefix(std::string const &prefix); + /// Default restart frequency (as set by the simulation engine) inline int default_restart_frequency() const { return restart_frequency_engine; } - /// Buffer from which the input state information may be read - inline char const * & input_buffer() - { - return input_buffer_; - } + /// Communicate/set the restart frequency of the simulation engine + virtual int set_default_restart_frequency(int freq); + + // The input stream functions below are not virtual, because they currently + // rely on the fact that either std::ifstream or std::istringstream is used /// Returns a reference to given input stream, creating it if needed /// \param input_name File name (later only a handle) /// \param description Purpose of the file /// \param error_on_fail Raise error when failing to open (allow testing) - virtual std::istream &input_stream(std::string const &input_name, - std::string const description = "file/channel", - bool error_on_fail = true); + std::istream & input_stream(std::string const &input_name, + std::string const description = "file/channel", + bool error_on_fail = true); + + /// Returns a reference to given input stream, creating it if needed + /// \param input_name Identifier of the input stream + /// \param content Set this string as the stream's buffer + /// \param description Purpose of the stream + std::istream & input_stream_from_string(std::string const &input_name, + std::string const &content, + std::string const description = "string"); /// Check if the file/channel is open (without opening it if not) - virtual bool input_stream_exists(std::string const &input_name); + bool input_stream_exists(std::string const &input_name); /// Closes the given input stream - virtual int close_input_stream(std::string const &input_name); + int close_input_stream(std::string const &input_name); /// Closes all input streams - virtual int close_input_streams(); + int close_input_streams(); + + /// Same as close_input_stream(), but also removes the corresponding entry from memory + int delete_input_stream(std::string const &input_name); + + /// List all input streams that were opened at some point + std::list list_input_stream_names() const; /// Returns a reference to the named output file/channel (open it if needed) /// \param output_name File name or identifier /// \param description Purpose of the file virtual std::ostream &output_stream(std::string const &output_name, - std::string const description = "file/channel"); + std::string const description); /// Check if the file/channel is open (without opening it if not) virtual bool output_stream_exists(std::string const &output_name); @@ -158,9 +182,6 @@ protected: /// Object whose reference is returned when write errors occur std::ostream *output_stream_error_; - - /// Buffer from which the input state information may be read - char const *input_buffer_; }; diff --git a/lib/colvars/colvarproxy_system.cpp b/lib/colvars/colvarproxy_system.cpp index 0a2769dcc9..acab5fa4c3 100644 --- a/lib/colvars/colvarproxy_system.cpp +++ b/lib/colvars/colvarproxy_system.cpp @@ -18,6 +18,7 @@ colvarproxy_system::colvarproxy_system() { angstrom_value_ = 0.0; kcal_mol_value_ = 0.0; + timestep_ = 1.0; target_temperature_ = 0.0; boltzmann_ = 0.001987191; // Default: kcal/mol/K boundaries_type = boundaries_unsupported; @@ -46,10 +47,10 @@ int colvarproxy_system::set_target_temperature(cvm::real T) } -cvm::real colvarproxy_system::dt() +int colvarproxy_system::set_integration_timestep(cvm::real dt) { - // TODO define, document and implement a user method to set the value of this - return 1.0; + timestep_ = dt; + return COLVARS_OK; } diff --git a/lib/colvars/colvarproxy_system.h b/lib/colvars/colvarproxy_system.h index be3cd346c2..67d0938e54 100644 --- a/lib/colvars/colvarproxy_system.h +++ b/lib/colvars/colvarproxy_system.h @@ -61,8 +61,14 @@ public: /// Set the current target temperature of the simulation (K units) virtual int set_target_temperature(cvm::real T); - /// \brief Time step of the simulation (fs) - virtual cvm::real dt(); + /// Time step of the simulation (fs units) + inline double dt() const + { + return timestep_; + } + + /// Set the current integration timestep of the simulation (fs units) + virtual int set_integration_timestep(cvm::real dt); /// \brief Pseudo-random number with Gaussian distribution virtual cvm::real rand_gaussian(void); @@ -137,9 +143,12 @@ protected: /// Boltzmann constant in internal Colvars units cvm::real boltzmann_; - /// Most up to date target temperature for the system (in K) + /// Most up to date target temperature (K units); default to 0.0 if undefined cvm::real target_temperature_; + /// Current integration timestep (engine units); default to 1.0 if undefined + double timestep_; + /// \brief Value of 1 Angstrom in the internal (front-end) Colvars unit for atomic coordinates /// * defaults to 0 in the base class; derived proxy classes must set it /// * in VMD proxy, can only be changed when no variables are defined diff --git a/lib/colvars/colvarproxy_tcl.cpp b/lib/colvars/colvarproxy_tcl.cpp index 5bf97a0d98..fa06b7a3c8 100644 --- a/lib/colvars/colvarproxy_tcl.cpp +++ b/lib/colvars/colvarproxy_tcl.cpp @@ -83,7 +83,7 @@ int colvarproxy_tcl::tcl_run_file(std::string const &fileName) Tcl_Interp *const interp = get_tcl_interp(); int err = Tcl_EvalFile(interp, fileName.c_str()); if (err != TCL_OK) { - cvm::log("Error while executing Tcl script file" + fileName + ":\n"); + cvm::log("Error while executing Tcl script file \"" + fileName + "\":\n"); cvm::error(Tcl_GetStringResult(interp)); return COLVARS_ERROR; } diff --git a/lib/colvars/colvarproxy_volmaps.cpp b/lib/colvars/colvarproxy_volmaps.cpp index 6c1f11e32e..3d02d8085a 100644 --- a/lib/colvars/colvarproxy_volmaps.cpp +++ b/lib/colvars/colvarproxy_volmaps.cpp @@ -21,7 +21,7 @@ colvarproxy_volmaps::colvarproxy_volmaps() colvarproxy_volmaps::~colvarproxy_volmaps() {} -int colvarproxy_volmaps::volmaps_available() +int colvarproxy_volmaps::check_volmaps_available() { return COLVARS_NOT_IMPLEMENTED; } diff --git a/lib/colvars/colvarproxy_volmaps.h b/lib/colvars/colvarproxy_volmaps.h index f8c9ba8539..6e1ffcc7c1 100644 --- a/lib/colvars/colvarproxy_volmaps.h +++ b/lib/colvars/colvarproxy_volmaps.h @@ -18,8 +18,8 @@ public: /// Clear volumetric map data int reset(); - /// \brief Whether this implementation has capability to use volumetric maps - virtual int volmaps_available(); + /// Test whether this implementation can use volumetric maps as CVs + virtual int check_volmaps_available(); /// Create a slot for a volumetric map not requested yet int add_volmap_slot(int volmap_id); diff --git a/lib/colvars/colvars_memstream.cpp b/lib/colvars/colvars_memstream.cpp new file mode 100644 index 0000000000..13cb8fb343 --- /dev/null +++ b/lib/colvars/colvars_memstream.cpp @@ -0,0 +1,102 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include "colvarmodule.h" +#include "colvartypes.h" +#include "colvarvalue.h" +#include "colvars_memstream.h" + + +bool cvm::memory_stream::expand_output_buffer(size_t add_bytes) +{ + auto &buffer = external_output_buffer_ ? *external_output_buffer_ : internal_buffer_; + if ((buffer.size() + add_bytes) <= max_length_) { + buffer.resize((buffer.size() + add_bytes)); + } else { + setstate(std::ios::badbit); + } + return bool(*this); +} + + +template <> void cvm::memory_stream::write_object(std::string const &t) +{ + size_t const string_length = t.size(); + size_t const new_data_size = sizeof(size_t) + sizeof(char) * string_length; + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &string_length, sizeof(size_t)); + incr_write_pos(sizeof(size_t)); + std::memcpy(output_location(), t.c_str(), t.size() * sizeof(char)); + incr_write_pos(t.size() * sizeof(char)); + } +} + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, std::string const &t) +{ + os.write_object(t); + return os; +} + +template <> void cvm::memory_stream::write_object(colvarvalue const &t) +{ + *this << t; +} + +template <> void cvm::memory_stream::write_object(cvm::vector1d const &t) +{ + return write_vector(t.data_array()); +} + +template <> +cvm::memory_stream &operator<<(cvm::memory_stream &os, cvm::vector1d const &t) +{ + os.write_vector(t.data_array()); + return os; +} + + +template <> void cvm::memory_stream::read_object(std::string &t) +{ + begin_reading(); + size_t string_length = 0; + if (has_remaining(sizeof(size_t))) { + std::memcpy(&string_length, input_location(), sizeof(size_t)); + incr_read_pos(sizeof(size_t)); + if (has_remaining(string_length * sizeof(char))) { + t.assign(reinterpret_cast(input_location()), string_length); + incr_read_pos(string_length * sizeof(char)); + done_reading(); + } else { + setstate(std::ios::failbit); + } + } +} + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, std::string &t) +{ + is.read_object(t); + return is; +} + +template <> void cvm::memory_stream::read_object(colvarvalue &t) +{ + *this >> t; +} + +template <> void cvm::memory_stream::read_object(cvm::vector1d &t) +{ + return read_vector(t.data_array()); +} + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, cvm::vector1d &t) +{ + is.read_vector(t.data_array()); + return is; +} diff --git a/lib/colvars/colvars_memstream.h b/lib/colvars/colvars_memstream.h new file mode 100644 index 0000000000..0d80d2794d --- /dev/null +++ b/lib/colvars/colvars_memstream.h @@ -0,0 +1,289 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef MEMORY_STREAM_H +#define MEMORY_STREAM_H + +#include +#include +#include +#include +#include + + +// Work around missing std::is_trivially_copyable in old GCC and Clang versions +// TODO remove this after CentOS 7 has been beyond EOL for a while +#if (defined(__GNUC__) && (__GNUC__ < 5) && !defined(__clang__)) || (defined(__clang__) && (__clang_major__ < 7)) +// Clang needs an exception, because it defines __GNUC__ as well +#define IS_TRIVIALLY_COPYABLE(T) __has_trivial_copy(T) +#else +#define IS_TRIVIALLY_COPYABLE(T) std::is_trivially_copyable::value +#endif + + +class cvm::memory_stream { + +public: + + /// Set up an empty stream with an internal buffer, suitable for writing to + /// \param max_length Maximum allowed capacity (default is 64 GiB) + memory_stream(size_t max_length = (static_cast(1L) << 36)) : max_length_(max_length) {} + + /// Set up a stream based on an external input buffer + memory_stream(size_t n, unsigned char const *buf) + : external_input_buffer_(buf), internal_buffer_(), data_length_(n), max_length_(data_length_) + { + } + + /// Set up a stream based on an external output buffer + memory_stream(std::vector &buf) : memory_stream() + { + external_output_buffer_ = &buf; + } + + /// Length of the buffer + inline size_t length() const { return data_length_; } + + /// Output buffer + inline unsigned char *output_buffer() + { + return (external_output_buffer_ ? external_output_buffer_->data() : internal_buffer_.data()); + } + + /// Next location to write to + inline unsigned char *output_location() { return output_buffer() + data_length_; } + + /// Input buffer + inline unsigned char const *input_buffer() const + { + return (external_input_buffer_ ? external_input_buffer_ : internal_buffer_.data()); + } + + /// Next location to read from + inline unsigned char const *input_location() const { return input_buffer() + read_pos_; } + + /// Cast operator to be used to test for errors + inline explicit operator bool() const { return state_ == std::ios::goodbit; } + + /// Write a simple object to the output buffer + template void write_object(T const &t); + + /// Wrapper to write_object() + template friend memory_stream &operator<<(memory_stream &os, T const &t); + + /// Write a vector of simple objects to the output buffer + template void write_vector(std::vector const &t); + + /// Wrapper to write_vector() + template + friend memory_stream &operator<<(memory_stream &os, std::vector const &t); + + /// Read a simple object from the buffer + template void read_object(T &t); + + /// Wrapper to read_object() + template friend memory_stream &operator>>(memory_stream &is, T &t); + + /// Read a vector of simple objects from the buffer + template void read_vector(std::vector &t); + + /// Wrapper to read_vector() + template friend memory_stream &operator>>(memory_stream &is, std::vector &t); + + + // Compatibility with STL stream functions + + /// Report the current position in the buffer + inline size_t tellg() const { return read_pos_; } + + /// Report the current position in the buffer + inline memory_stream & seekg(size_t pos) { read_pos_ = pos; return *this; } + + /// Ignore formatting operators + inline void setf(decltype(std::ios::fmtflags(0)), decltype(std::ios::floatfield)) {} + + /// Ignore formatting operators + inline void flags(decltype(std::ios::fmtflags(0))) {} + + /// Get the current formatting flags (i.e. none because this stream is unformatted) + inline decltype(std::ios::fmtflags(0)) flags() const { return std::ios::fmtflags(0); } + + /// Get the error code + inline std::ios::iostate rdstate() const { return state_; } + + /// Set the error code + inline void setstate(std::ios::iostate new_state) { state_ |= new_state; } + + /// Clear the error code + inline void clear() { state_ = std::ios::goodbit; } + +protected: + + /// External output buffer + std::vector *external_output_buffer_ = nullptr; + + /// External input buffer + unsigned char const *external_input_buffer_ = nullptr; + + /// Internal buffer (may server for both input and output) + std::vector internal_buffer_; + + /// Length of the data buffer (either internal or external) + size_t data_length_ = 0L; + + /// Largest allowed capacity of the data buffer + size_t const max_length_; + + /// Error status + std::ios::iostate state_ = std::ios::goodbit; + + /// Add the requester number of bytes to the array capacity; return false if buffer is external + bool expand_output_buffer(size_t add_bytes); + + /// Move the buffer position past the data just written + inline void incr_write_pos(size_t c) { data_length_ += c; } + + /// Current position when reading from the buffer + size_t read_pos_ = 0L; + + /// Begin an attempt to read an object; assume EOF unless there is space remaining + inline void begin_reading() { setstate(std::ios::eofbit); } + + /// Mark the reading attempt succesful + inline void done_reading() { clear(); } + + /// Move the buffer position past the data just read + inline void incr_read_pos(size_t c) { read_pos_ += c; } + + /// Check that the buffer contains enough bytes to read as the argument says, set error + /// otherwise + inline bool has_remaining(size_t c) { return c <= (data_length_ - read_pos_); } + }; + +template void cvm::memory_stream::write_object(T const &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use write_object() on complex type"); + size_t const new_data_size = sizeof(T); + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &t, sizeof(T)); + incr_write_pos(new_data_size); + } +} + +template cvm::memory_stream &operator<<(cvm::memory_stream &os, T const &t) +{ + os.write_object(t); + return os; +} + +template void cvm::memory_stream::write_vector(std::vector const &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use write_vector() on complex type"); + size_t const vector_length = t.size(); + size_t const new_data_size = sizeof(size_t) + sizeof(T) * vector_length; + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &vector_length, sizeof(size_t)); + incr_write_pos(sizeof(T)); + std::memcpy(output_location(), t.data(), t.size() * sizeof(T)); + incr_write_pos(t.size() * sizeof(T)); + } +} + +template +cvm::memory_stream &operator<<(cvm::memory_stream &os, std::vector const &t) +{ + os.write_vector(t); + return os; +} + +template void cvm::memory_stream::read_object(T &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use read_object() on complex type"); + begin_reading(); + if (has_remaining(sizeof(T))) { + std::memcpy(&t, input_location(), sizeof(T)); + incr_read_pos(sizeof(T)); + done_reading(); + } +} + +template cvm::memory_stream &operator>>(cvm::memory_stream &is, T &t) +{ + is.read_object(t); + return is; +} + +template void cvm::memory_stream::read_vector(std::vector &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use read_vector() on complex type"); + begin_reading(); + size_t vector_length = 0; + if (has_remaining(sizeof(size_t))) { + std::memcpy(&vector_length, input_location(), sizeof(size_t)); + incr_read_pos(sizeof(size_t)); + if (has_remaining(vector_length * sizeof(T))) { + t.resize(vector_length); + std::memcpy(t.data(), input_location(), vector_length * sizeof(T)); + incr_read_pos(vector_length * sizeof(T)); + done_reading(); + } else { + setstate(std::ios::failbit); + } + } +} + +template cvm::memory_stream &operator>>(cvm::memory_stream &is, std::vector &t) +{ + is.read_vector(t); + return is; +} + +template cvm::memory_stream &operator<<(cvm::memory_stream &os, + decltype(std::setprecision(10)) const &) +{ + return os; +} + +#if !defined(_MSC_VER) && !defined(__SUNPRO_CC) +// Visual Studio and MSVC use the same return type for both modifiers +template cvm::memory_stream &operator<<(cvm::memory_stream &os, + decltype(std::setw(10)) const &) +{ + return os; +} +#endif + +// Declare specializations + +template <> void cvm::memory_stream::write_object(std::string const &t); + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, std::string const &t); + +template <> void cvm::memory_stream::write_object(colvarvalue const &t); + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, colvarvalue const &x); + +template <> void cvm::memory_stream::write_object(cvm::vector1d const &t); + +template <> +cvm::memory_stream &operator<<(cvm::memory_stream &os, cvm::vector1d const &t); + +template <> void cvm::memory_stream::read_object(std::string &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, std::string &t); + +template <> void cvm::memory_stream::read_object(colvarvalue &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, colvarvalue &t); + +template <> void cvm::memory_stream::read_object(cvm::vector1d &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, cvm::vector1d &t); + +#endif diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index d500c0e5ec..d50a00fff5 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2023-05-01" +#define COLVARS_VERSION "2024-06-04" #endif diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 68dd218a62..085319bd40 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -7,8 +7,6 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include #include #include "colvarproxy.h" @@ -35,6 +33,7 @@ colvarscript::colvarscript(colvarproxy *p, colvarmodule *m) : proxy_(p), colvars(m) { + cmdline_main_cmd_ = std::string("cv"); cmd_names = NULL; init_commands(); #ifdef COLVARS_TCL @@ -141,7 +140,7 @@ int colvarscript::init_command(colvarscript::command const &comm, } cmd_full_help[comm] = cmd_help[comm]+"\n"; - if (cmd_n_args_min[comm] > 0) { + if (cmd_n_args_max[comm] > 0) { cmd_full_help[comm] += "\nParameters\n"; cmd_full_help[comm] += "----------\n\n"; size_t i; @@ -281,11 +280,15 @@ std::string colvarscript::get_command_cmdline_syntax(colvarscript::Object_type t switch (t) { case use_module: - return std::string("cv "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " " + cmdline_cmd + cmdline_args); + break; case use_colvar: - return std::string("cv colvar name "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " colvar name " + cmdline_cmd+ + cmdline_args); + break; case use_bias: - return std::string("cv bias name "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " bias name " + cmdline_cmd+cmdline_args); + break; default: // Already handled, but silence the warning return std::string(""); @@ -353,7 +356,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } if (objc < 2) { - set_result_str("No commands given: use \"cv help\" " + set_result_str("No commands given: use \""+cmdline_main_cmd_+" help\" " "for a list of commands."); return COLVARSCRIPT_ERROR; } @@ -436,7 +439,8 @@ int colvarscript::run(int objc, unsigned char *const objv[]) error_code = (*cmd_fn)(obj_for_cmd, objc, objv); } else { add_error_msg("Syntax error: "+cmdline+"\n" - " Run \"cv help\" or \"cv help \" " + " Run \""+main_cmd+" help\" or \""+ + main_cmd+" help \" " "to get the correct syntax.\n"); error_code = COLVARSCRIPT_ERROR; } @@ -763,7 +767,7 @@ extern "C" int tcl_run_colvarscript_command(ClientData /* clientData */, int colvarscript::set_result_text_from_str(std::string const &x_str, unsigned char *obj) { if (obj) { - strcpy(reinterpret_cast(obj), x_str.c_str()); + std::memcpy(reinterpret_cast(obj), x_str.c_str(), x_str.size()); } else { set_result_str(x_str); } diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h index d624d9ce38..229fe0ff39 100644 --- a/lib/colvars/colvarscript.h +++ b/lib/colvars/colvarscript.h @@ -16,7 +16,6 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarbias.h" #include "colvarproxy.h" @@ -25,6 +24,8 @@ #define COLVARSCRIPT_OK 0 +class colvardeps; + class colvarscript { private: @@ -161,6 +162,11 @@ public: /// \param cmd Name of the command's function (e.g. "cv_units") int get_command_n_args_max(char const *cmd); + /// Set the main command for the CLI, when it is not "cv" (e.g. LAMMPS) + inline void set_cmdline_main_cmd(std::string const &cmd) { + cmdline_main_cmd_ = cmd; + } + /// Get help string for a command (does not specify how it is launched) /// \param cmd Name of the command's function (e.g. "cv_units") char const *get_command_full_help(char const *cmd); @@ -263,6 +269,9 @@ private: // TODO /// Internal identifiers of command strings std::map cmd_str_map; + /// Main command used in command line ("cv" by default) + std::string cmdline_main_cmd_; + /// Inverse of cmd_str_map (to be exported outside this class) char const **cmd_names; diff --git a/lib/colvars/colvarscript_commands.cpp b/lib/colvars/colvarscript_commands.cpp index c0a28825bf..5db3b96f03 100644 --- a/lib/colvars/colvarscript_commands.cpp +++ b/lib/colvars/colvarscript_commands.cpp @@ -8,9 +8,9 @@ // Colvars repository at GitHub. #include -#include -#include +#include "colvar.h" +#include "colvarbias.h" #include "colvarproxy.h" #include "colvardeps.h" #include "colvarscript.h" diff --git a/lib/colvars/colvarscript_commands.h b/lib/colvars/colvarscript_commands.h index 6dd63d82d2..bdad74e433 100644 --- a/lib/colvars/colvarscript_commands.h +++ b/lib/colvars/colvarscript_commands.h @@ -47,14 +47,10 @@ // If CVSCRIPT is not defined, this file yields the function prototypes #ifndef CVSCRIPT -#ifdef __cplusplus #define CVSCRIPT_COMM_PROTO(COMM) \ extern "C" int CVSCRIPT_COMM_FNAME(COMM)(void *, \ - int, unsigned char *const *); -#else -#define CVSCRIPT_COMM_PROTO(COMM) \ - int CVSCRIPT_COMM_FNAME(COMM)(void *, int, unsigned char *const *); -#endif + int, \ + unsigned char *const *); #define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ CVSCRIPT_COMM_PROTO(COMM) @@ -454,7 +450,8 @@ CVSCRIPT(cv_listcommands, ) CVSCRIPT(cv_listindexfiles, - "Get a list of the index files loaded in this session", + "Get a list of the index files loaded in this session\n" + "list : sequence of strings - List of index file names", 0, 0, "", int const n_files = script->module()->index_file_names.size(); @@ -467,19 +464,36 @@ CVSCRIPT(cv_listindexfiles, return COLVARS_OK; ) +CVSCRIPT(cv_listinputfiles, + "Get a list of all input/configuration files loaded in this session\n" + "list : sequence of strings - List of file names", + 0, 0, + "", + std::list const l = + script->proxy()->list_input_stream_names(); + std::string result; + for (std::list::const_iterator li = l.begin(); + li != l.end(); li++) { + if (li != l.begin()) result.append(1, ' '); + result.append(*li); + } + script->set_result_str(result); + return COLVARS_OK; + ) + CVSCRIPT(cv_load, "Load data from a state file into all matching colvars and biases", 1, 1, "prefix : string - Path to existing state file or input prefix", char const *arg = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); - script->proxy()->input_prefix() = cvm::state_file_prefix(arg); - if (script->module()->setup_input() == COLVARS_OK) { - return COLVARS_OK; - } else { + int error_code = + script->proxy()->set_input_prefix(cvm::state_file_prefix(arg)); + error_code |= script->module()->setup_input(); + if (error_code != COLVARS_OK) { script->add_error_msg("Error loading state file"); - return COLVARSCRIPT_ERROR; } + return error_code; ) CVSCRIPT(cv_loadfromstring, @@ -488,7 +502,8 @@ CVSCRIPT(cv_loadfromstring, "buffer : string - String buffer containing the state information", char const *arg = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); - script->proxy()->input_buffer() = arg; + script->proxy()->input_stream_from_string("input state string", + std::string(arg)); if (script->module()->setup_input() == COLVARS_OK) { return COLVARS_OK; } else { @@ -560,8 +575,7 @@ CVSCRIPT(cv_save, "prefix : string - Output prefix with trailing \".colvars.state\" gets removed)", std::string const prefix = cvm::state_file_prefix(script->obj_to_str(script->get_module_cmd_arg(0, objc, objv))); - script->proxy()->output_prefix() = prefix; - int error_code = COLVARS_OK; + int error_code = script->proxy()->set_output_prefix(prefix); error_code |= script->module()->setup_output(); error_code |= script->module()->write_restart_file(prefix+ ".colvars.state"); @@ -578,10 +592,10 @@ CVSCRIPT(cv_savetostring, ) CVSCRIPT(cv_targettemperature, - "Get/set target temperature, overriding what the MD engine provides\n" + "Get/set target temperature, overriding internally what the MD engine reports\n" "T : float - Current target temperature in K", 0, 1, - "T : float - New target temperature in K", + "T : float - New target temperature in K (internal use)", char const *Targ = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); if (Targ == NULL) { @@ -591,6 +605,20 @@ CVSCRIPT(cv_targettemperature, } ) +CVSCRIPT(cv_timestep, + "Get/set integration timestep, overriding internally what the MD engine reports\n" + "dt : float - Current integration timestep in MD engine units", + 0, 1, + "dt : float - New integration timestep in MD engine units", + char const *arg = + script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); + if (arg == NULL) { + return script->set_result_real(script->proxy()->dt()); + } else { + return script->proxy()->set_integration_timestep(strtod(arg, NULL)); + } + ) + CVSCRIPT(cv_units, "Get or set the current Colvars unit system\n" "units : string - The current unit system", diff --git a/lib/colvars/colvarscript_commands_bias.cpp b/lib/colvars/colvarscript_commands_bias.cpp index 2a94efb07e..0efab64a59 100644 --- a/lib/colvars/colvarscript_commands_bias.cpp +++ b/lib/colvars/colvarscript_commands_bias.cpp @@ -9,11 +9,9 @@ #include -#include -#include -#include #include "colvarproxy.h" +#include "colvarbias.h" #include "colvardeps.h" #include "colvarscript.h" #include "colvarscript_commands.h" diff --git a/lib/colvars/colvarscript_commands_bias.h b/lib/colvars/colvarscript_commands_bias.h index 420bbabcc0..5cecfcacaf 100644 --- a/lib/colvars/colvarscript_commands_bias.h +++ b/lib/colvars/colvarscript_commands_bias.h @@ -9,7 +9,7 @@ CVSCRIPT(bias_bin, - "Get the current grid bin index (1D ABF only for now)\n" + "Get the current grid bin index (flattened if more than 1d)\n" "bin : integer - Bin index", 0, 0, "", @@ -17,6 +17,8 @@ CVSCRIPT(bias_bin, return COLVARS_OK; ) +/// This is deprecated in the context of mwABF; no other known uses +/// But removing it may break user scripts CVSCRIPT(bias_bincount, "Get the number of samples at the given grid bin (1D ABF only for now)\n" "samples : integer - Number of samples", @@ -36,6 +38,25 @@ CVSCRIPT(bias_bincount, return COLVARS_OK; ) +CVSCRIPT(bias_local_sample_count, + "Get the number of samples around the current bin" + "samples : integer - Number of samples", + 0, 1, + "radius : integer - Sum over radius bins around current bin", + int radius = 0; + char const *arg = + script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv)); + if (arg) { + std::string const param(arg); + if (!(std::istringstream(param) >> radius)) { + script->add_error_msg("local_sample_count: error parsing radius"); + return COLVARSCRIPT_ERROR; + } + } + script->set_result_str(cvm::to_str(this_bias->local_sample_count(radius))); + return COLVARS_OK; + ) + CVSCRIPT(bias_binnum, "Get the total number of grid points of this bias (1D ABF only for now)\n" "Bins : integer - Number of grid points", diff --git a/lib/colvars/colvarscript_commands_colvar.cpp b/lib/colvars/colvarscript_commands_colvar.cpp index da1f74d11d..0d03baaa8c 100644 --- a/lib/colvars/colvarscript_commands_colvar.cpp +++ b/lib/colvars/colvarscript_commands_colvar.cpp @@ -11,8 +11,8 @@ #include #include #include -#include +#include "colvar.h" #include "colvarproxy.h" #include "colvardeps.h" #include "colvarscript.h" diff --git a/lib/colvars/colvarscript_commands_colvar.h b/lib/colvars/colvarscript_commands_colvar.h index 103ff22daf..f6bb6b8c98 100644 --- a/lib/colvars/colvarscript_commands_colvar.h +++ b/lib/colvars/colvarscript_commands_colvar.h @@ -9,7 +9,7 @@ CVSCRIPT(colvar_addforce, - "Apply the given force onto this colvar and return the same\n" + "Apply the given force onto this colvar (no effects outside run)\n" "force : float or array - Applied force; matches colvar dimensionality", 1, 1, "force : float or array - Applied force; must match colvar dimensionality", diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index 04e007cbc0..f51791d015 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -7,12 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include - #include "colvarmodule.h" #include "colvartypes.h" -#include "colvarparse.h" +#include "colvaratoms.h" +#include "colvar_rotation_derivative.h" #ifdef COLVARS_LAMMPS // Use open-source Jacobi implementation @@ -204,14 +202,6 @@ cvm::quaternion::position_derivative_inner(cvm::rvector const &pos, return result; } - - - -// Calculate the optimal rotation between two groups, and implement it -// as a quaternion. Uses the method documented in: Coutsias EA, -// Seok C, Dill KA. Using quaternions to calculate RMSD. J Comput -// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254 - #ifdef COLVARS_LAMMPS namespace { inline void *new_Jacobi_solver(int size) { @@ -226,7 +216,7 @@ namespace { int colvarmodule::rotation::init() { b_debug_gradients = false; - lambda = 0.0; + // lambda = 0.0; cvm::main()->cite_feature("Optimal rotation via flexible fitting"); return COLVARS_OK; } @@ -300,6 +290,25 @@ void colvarmodule::rotation::build_correlation_matrix( } } +void colvarmodule::rotation::build_correlation_matrix( + std::vector const &pos1, + std::vector const &pos2) +{ + // build the correlation matrix + size_t i; + for (i = 0; i < pos1.size(); i++) { + C.xx += pos1[i].pos.x * pos2[i].x; + C.xy += pos1[i].pos.x * pos2[i].y; + C.xz += pos1[i].pos.x * pos2[i].z; + C.yx += pos1[i].pos.y * pos2[i].x; + C.yy += pos1[i].pos.y * pos2[i].y; + C.yz += pos1[i].pos.y * pos2[i].z; + C.zx += pos1[i].pos.z * pos2[i].x; + C.zy += pos1[i].pos.z * pos2[i].y; + C.zz += pos1[i].pos.z * pos2[i].z; + } +} + void colvarmodule::rotation::compute_overlap_matrix() { @@ -325,28 +334,26 @@ void colvarmodule::rotation::compute_overlap_matrix() #ifndef COLVARS_LAMMPS -namespace { +namespace NR { -void diagonalize_matrix(cvm::matrix2d &m, - cvm::vector1d &eigval, - cvm::matrix2d &eigvec) +void diagonalize_matrix(cvm::real m[4][4], + cvm::real eigval[4], + cvm::real eigvec[4][4]) { - eigval.resize(4); - eigval.reset(); - eigvec.resize(4, 4); - eigvec.reset(); + std::memset(eigval, 0, sizeof(cvm::real) * 4); + std::memset(eigvec, 0, sizeof(cvm::real) * 4 * 4); // diagonalize int jac_nrot = 0; - if (NR_Jacobi::jacobi(m.c_array(), eigval.c_array(), eigvec.c_array(), &jac_nrot) != + if (NR_Jacobi::jacobi(m, eigval, eigvec, &jac_nrot) != COLVARS_OK) { cvm::error("Too many iterations in jacobi diagonalization.\n" "This is usually the result of an ill-defined set of atoms for " "rotational alignment (RMSD, rotateReference, etc).\n"); } - NR_Jacobi::eigsrt(eigval.c_array(), eigvec.c_array()); + NR_Jacobi::eigsrt(eigval, eigvec); // jacobi saves eigenvectors by columns - NR_Jacobi::transpose(eigvec.c_array()); + NR_Jacobi::transpose(eigvec); // normalize eigenvectors for (size_t ie = 0; ie < 4; ie++) { @@ -375,27 +382,51 @@ void colvarmodule::rotation::calc_optimal_rotation( C.reset(); build_correlation_matrix(pos1, pos2); - S.resize(4, 4); - S.reset(); + calc_optimal_rotation_impl(); + + if (b_debug_gradients) debug_gradients(*this, pos1, pos2); +} + +void colvarmodule::rotation::calc_optimal_rotation( + std::vector const &pos1, + std::vector const &pos2) +{ + C.reset(); + build_correlation_matrix(pos1, pos2); + + calc_optimal_rotation_impl(); + + if (b_debug_gradients) debug_gradients(*this, pos1, pos2); +} + +// Calculate the optimal rotation between two groups, and implement it +// as a quaternion. Uses the method documented in: Coutsias EA, +// Seok C, Dill KA. Using quaternions to calculate RMSD. J Comput +// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254 +void colvarmodule::rotation::calc_optimal_rotation_impl() { compute_overlap_matrix(); - S_backup.resize(4, 4); - S_backup = S; + // S_backup = S; + std::memcpy(&S_backup[0][0], &S, 4*4*sizeof(cvm::real)); if (b_debug_gradients) { - cvm::log("S = "+cvm::to_str(S_backup, cvm::cv_width, cvm::cv_prec)+"\n"); + cvm::matrix2d S_backup_out(4, 4); + for (size_t i = 0; i < 4; ++i) { + for (size_t j = 0; j < 4; ++j) { + S_backup_out[i][j] = S_backup[i][j]; + } + } + cvm::log("S = "+cvm::to_str(S_backup_out, cvm::cv_width, cvm::cv_prec)+"\n"); } - S_eigval.resize(4); - S_eigvec.resize(4, 4); #ifdef COLVARS_LAMMPS MathEigen::Jacobi &, - cvm::matrix2d &> *ecalc = + cvm::real[4], + cvm::real[4][4]> *ecalc = reinterpret_cast &, - cvm::matrix2d &> *>(jacobi); + cvm::real[4], + cvm::real[4][4]> *>(jacobi); int ierror = ecalc->Diagonalize(S, S_eigval, S_eigvec); if (ierror) { @@ -404,22 +435,9 @@ void colvarmodule::rotation::calc_optimal_rotation( "rotational alignment (RMSD, rotateReference, etc).\n"); } #else - diagonalize_matrix(S, S_eigval, S_eigvec); + NR::diagonalize_matrix(S, S_eigval, S_eigvec); #endif - - - // eigenvalues and eigenvectors - cvm::real const L0 = S_eigval[0]; - cvm::real const L1 = S_eigval[1]; - cvm::real const L2 = S_eigval[2]; - cvm::real const L3 = S_eigval[3]; - cvm::quaternion const Q0(S_eigvec[0]); - cvm::quaternion const Q1(S_eigvec[1]); - cvm::quaternion const Q2(S_eigvec[2]); - cvm::quaternion const Q3(S_eigvec[3]); - - lambda = L0; - q = Q0; + q = cvm::quaternion{S_eigvec[0][0], S_eigvec[0][1], S_eigvec[0][2], S_eigvec[0][3]}; if (cvm::rotation::monitor_crossings) { if (q_old.norm2() > 0.0) { @@ -431,178 +449,4 @@ void colvarmodule::rotation::calc_optimal_rotation( } q_old = q; } - - if (b_debug_gradients) { - cvm::log("L0 = "+cvm::to_str(L0, cvm::cv_width, cvm::cv_prec)+ - ", Q0 = "+cvm::to_str(Q0, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q0 = "+cvm::to_str(Q0.inner(Q0), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L1 = "+cvm::to_str(L1, cvm::cv_width, cvm::cv_prec)+ - ", Q1 = "+cvm::to_str(Q1, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q1 = "+cvm::to_str(Q0.inner(Q1), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L2 = "+cvm::to_str(L2, cvm::cv_width, cvm::cv_prec)+ - ", Q2 = "+cvm::to_str(Q2, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q2 = "+cvm::to_str(Q0.inner(Q2), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L3 = "+cvm::to_str(L3, cvm::cv_width, cvm::cv_prec)+ - ", Q3 = "+cvm::to_str(Q3, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q3 = "+cvm::to_str(Q0.inner(Q3), cvm::cv_width, cvm::cv_prec)+ - "\n"); - } - - // calculate derivatives of L0 and Q0 with respect to each atom in - // either group; note: if dS_1 is a null vector, nothing will be - // calculated - size_t ia; - for (ia = 0; ia < dS_1.size(); ia++) { - - cvm::real const &a2x = pos2[ia].x; - cvm::real const &a2y = pos2[ia].y; - cvm::real const &a2z = pos2[ia].z; - - cvm::matrix2d &ds_1 = dS_1[ia]; - - // derivative of the S matrix - ds_1.reset(); - ds_1[0][0].set( a2x, a2y, a2z); - ds_1[1][0].set( 0.0, a2z, -a2y); - ds_1[0][1] = ds_1[1][0]; - ds_1[2][0].set(-a2z, 0.0, a2x); - ds_1[0][2] = ds_1[2][0]; - ds_1[3][0].set( a2y, -a2x, 0.0); - ds_1[0][3] = ds_1[3][0]; - ds_1[1][1].set( a2x, -a2y, -a2z); - ds_1[2][1].set( a2y, a2x, 0.0); - ds_1[1][2] = ds_1[2][1]; - ds_1[3][1].set( a2z, 0.0, a2x); - ds_1[1][3] = ds_1[3][1]; - ds_1[2][2].set(-a2x, a2y, -a2z); - ds_1[3][2].set( 0.0, a2z, a2y); - ds_1[2][3] = ds_1[3][2]; - ds_1[3][3].set(-a2x, -a2y, a2z); - - cvm::rvector &dl0_1 = dL0_1[ia]; - cvm::vector1d &dq0_1 = dQ0_1[ia]; - - // matrix multiplications; derivatives of L_0 and Q_0 are - // calculated using Hellmann-Feynman theorem (i.e. exploiting the - // fact that the eigenvectors Q_i form an orthonormal basis) - - dl0_1.reset(); - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dl0_1 += Q0[i] * ds_1[i][j] * Q0[j]; - } - } - - dq0_1.reset(); - for (size_t p = 0; p < 4; p++) { - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dq0_1[p] += - (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + - (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p]; - } - } - } - } - - // do the same for the second group - for (ia = 0; ia < dS_2.size(); ia++) { - - cvm::real const &a1x = pos1[ia].x; - cvm::real const &a1y = pos1[ia].y; - cvm::real const &a1z = pos1[ia].z; - - cvm::matrix2d &ds_2 = dS_2[ia]; - - ds_2.reset(); - ds_2[0][0].set( a1x, a1y, a1z); - ds_2[1][0].set( 0.0, -a1z, a1y); - ds_2[0][1] = ds_2[1][0]; - ds_2[2][0].set( a1z, 0.0, -a1x); - ds_2[0][2] = ds_2[2][0]; - ds_2[3][0].set(-a1y, a1x, 0.0); - ds_2[0][3] = ds_2[3][0]; - ds_2[1][1].set( a1x, -a1y, -a1z); - ds_2[2][1].set( a1y, a1x, 0.0); - ds_2[1][2] = ds_2[2][1]; - ds_2[3][1].set( a1z, 0.0, a1x); - ds_2[1][3] = ds_2[3][1]; - ds_2[2][2].set(-a1x, a1y, -a1z); - ds_2[3][2].set( 0.0, a1z, a1y); - ds_2[2][3] = ds_2[3][2]; - ds_2[3][3].set(-a1x, -a1y, a1z); - - cvm::rvector &dl0_2 = dL0_2[ia]; - cvm::vector1d &dq0_2 = dQ0_2[ia]; - - dl0_2.reset(); - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dl0_2 += Q0[i] * ds_2[i][j] * Q0[j]; - } - } - - dq0_2.reset(); - for (size_t p = 0; p < 4; p++) { - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dq0_2[p] += - (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] + - (Q3[i] * ds_2[i][j] * Q0[j]) / (L0-L3) * Q3[p]; - } - } - } - - if (b_debug_gradients) { - - cvm::matrix2d S_new(4, 4); - cvm::vector1d S_new_eigval(4); - cvm::matrix2d S_new_eigvec(4, 4); - - // make an infitesimal move along each cartesian coordinate of - // this atom, and solve again the eigenvector problem - for (size_t comp = 0; comp < 3; comp++) { - - S_new = S_backup; - // diagonalize the new overlap matrix - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - S_new[i][j] += - colvarmodule::debug_gradients_step_size * ds_2[i][j][comp]; - } - } - - // cvm::log("S_new = "+cvm::to_str(cvm::to_str (S_new), cvm::cv_width, cvm::cv_prec)+"\n"); - -#ifdef COLVARS_LAMMPS - ecalc->Diagonalize(S_new, S_new_eigval, S_new_eigvec); -#else - diagonalize_matrix(S_new, S_new_eigval, S_new_eigvec); -#endif - - cvm::real const &L0_new = S_new_eigval[0]; - cvm::quaternion const Q0_new(S_new_eigvec[0]); - - cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size; - cvm::quaternion const DQ0(dq0_2[0][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[1][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[2][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[3][comp] * colvarmodule::debug_gradients_step_size); - - cvm::log( "|(l_0+dl_0) - l_0^new|/l_0 = "+ - cvm::to_str(cvm::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+ - ", |(q_0+dq_0) - q_0^new| = "+ - cvm::to_str((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+ - "\n"); - } - } - } } - - - diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 13b6a5bdb3..455e628f1b 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -10,8 +10,14 @@ #ifndef COLVARTYPES_H #define COLVARTYPES_H +#include // TODO specialize templates and replace this with iosfwd #include +#ifdef COLVARS_LAMMPS +// Use open-source Jacobi implementation +#include "math_eigen_impl.h" +#endif + #include "colvarmodule.h" #ifndef PI @@ -53,6 +59,12 @@ public: } } + /// Explicit Copy constructor + inline vector1d(const vector1d&) = default; + + /// Explicit Copy assignement + inline vector1d& operator=(const vector1d&) = default; + /// Return a pointer to the data location inline T * c_array() { @@ -69,6 +81,12 @@ public: return data; } + /// Return a reference to the data + inline std::vector const &data_array() const + { + return data; + } + inline ~vector1d() { data.clear(); @@ -493,6 +511,12 @@ public: return data; } + /// Return a reference to the data + inline std::vector const &data_array() const + { + return data; + } + inline row & operator [] (size_t const i) { return rows[i]; @@ -896,9 +920,6 @@ public: zz = zzi; } - /// Destructor - inline ~rmatrix() - {} inline void reset() { @@ -1278,59 +1299,50 @@ public: }; +#ifndef COLVARS_LAMMPS +namespace NR { +void diagonalize_matrix(cvm::real m[4][4], + cvm::real eigval[4], + cvm::real eigvec[4][4]); +} +#endif + /// \brief A rotation between two sets of coordinates (for the moment /// a wrapper for colvarmodule::quaternion) class colvarmodule::rotation { -public: - - /// \brief The rotation itself (implemented as a quaternion) - cvm::quaternion q; - - /// \brief Eigenvalue corresponding to the optimal rotation - cvm::real lambda; - - /// \brief Perform gradient tests - bool b_debug_gradients; - +private: /// Correlation matrix C (3, 3) cvm::rmatrix C; /// Overlap matrix S (4, 4) - cvm::matrix2d S; + cvm::real S[4][4]; /// Eigenvalues of S - cvm::vector1d S_eigval; + cvm::real S_eigval[4]; /// Eigenvectors of S - cvm::matrix2d S_eigvec; + cvm::real S_eigvec[4][4]; /// Used for debugging gradients - cvm::matrix2d S_backup; + cvm::real S_backup[4][4]; - /// Derivatives of S - std::vector< cvm::matrix2d > dS_1, dS_2; - /// Derivatives of leading eigenvalue - std::vector< cvm::rvector > dL0_1, dL0_2; - /// Derivatives of leading eigenvector - std::vector< cvm::vector1d > dQ0_1, dQ0_2; +public: + /// \brief Perform gradient tests + bool b_debug_gradients; - /// Allocate space for the derivatives of the rotation - inline void request_group1_gradients(size_t n) - { - dS_1.resize(n, cvm::matrix2d(4, 4)); - dL0_1.resize(n, cvm::rvector(0.0, 0.0, 0.0)); - dQ0_1.resize(n, cvm::vector1d(4)); - } + /// \brief The rotation itself (implemented as a quaternion) + cvm::quaternion q; - /// Allocate space for the derivatives of the rotation - inline void request_group2_gradients(size_t n) - { - dS_2.resize(n, cvm::matrix2d(4, 4)); - dL0_2.resize(n, cvm::rvector(0.0, 0.0, 0.0)); - dQ0_2.resize(n, cvm::vector1d(4)); - } + template + friend struct rotation_derivative; + + template + friend void debug_gradients( + cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2); /// \brief Calculate the optimal rotation and store the /// corresponding eigenvalue and eigenvector in the arguments l0 and @@ -1344,6 +1356,8 @@ public: /// DOI: 10.1002/jcc.20110 PubMed: 15376254 void calc_optimal_rotation(std::vector const &pos1, std::vector const &pos2); + void calc_optimal_rotation(std::vector const &pos1, + std::vector const &pos2); /// Initialize member data int init(); @@ -1478,6 +1492,11 @@ protected: /// Build the correlation matrix C (used by calc_optimal_rotation()) void build_correlation_matrix(std::vector const &pos1, std::vector const &pos2); + void build_correlation_matrix(std::vector const &pos1, + std::vector const &pos2); + + /// \brief Actual implementation of `calc_optimal_rotation` (and called by it) + void calc_optimal_rotation_impl(); /// Compute the overlap matrix S (used by calc_optimal_rotation()) void compute_overlap_matrix(); diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index e57859dfa3..3b8077d2e7 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -8,11 +8,10 @@ // Colvars repository at GitHub. #include -#include -#include #include "colvarmodule.h" #include "colvarvalue.h" +#include "colvars_memstream.h" @@ -721,29 +720,43 @@ int colvarvalue::from_simple_string(std::string const &s) return COLVARS_ERROR; } -std::ostream & operator << (std::ostream &os, colvarvalue const &x) + +template void colvarvalue::write_to_stream_template_(OST &os) const { - switch (x.type()) { + switch (type()) { case colvarvalue::type_scalar: - os << x.real_value; + os << real_value; break; case colvarvalue::type_3vector: case colvarvalue::type_unit3vector: case colvarvalue::type_unit3vectorderiv: - os << x.rvector_value; + os << rvector_value; break; case colvarvalue::type_quaternion: case colvarvalue::type_quaternionderiv: - os << x.quaternion_value; + os << quaternion_value; break; case colvarvalue::type_vector: - os << x.vector1d_value; + os << vector1d_value; break; case colvarvalue::type_notset: default: os << "not set"; break; } +} + + +std::ostream & operator << (std::ostream &os, colvarvalue const &x) +{ + x.write_to_stream_template_(os); + return os; +} + + +cvm::memory_stream & operator << (cvm::memory_stream &os, colvarvalue const &x) +{ + x.write_to_stream_template_(os); return os; } @@ -758,44 +771,55 @@ std::ostream & operator << (std::ostream &os, std::vector const &v) } -std::istream & operator >> (std::istream &is, colvarvalue &x) +template void colvarvalue::read_from_stream_template_(IST &is) { - if (x.type() == colvarvalue::type_notset) { + if (type() == colvarvalue::type_notset) { cvm::error("Trying to read from a stream a colvarvalue, " "which has not yet been assigned a data type.\n"); - return is; } - switch (x.type()) { + switch (type()) { case colvarvalue::type_scalar: - is >> x.real_value; + is >> real_value; break; case colvarvalue::type_3vector: case colvarvalue::type_unit3vectorderiv: - is >> x.rvector_value; + is >> rvector_value; break; case colvarvalue::type_unit3vector: - is >> x.rvector_value; - x.apply_constraints(); + is >> rvector_value; + apply_constraints(); break; case colvarvalue::type_quaternion: - is >> x.quaternion_value; - x.apply_constraints(); + is >> quaternion_value; + apply_constraints(); break; case colvarvalue::type_quaternionderiv: - is >> x.quaternion_value; + is >> quaternion_value; break; case colvarvalue::type_vector: - is >> x.vector1d_value; + is >> vector1d_value; break; case colvarvalue::type_notset: default: - x.undef_op(); + undef_op(); } +} + + +std::istream & operator >> (std::istream &is, colvarvalue &x) +{ + x.read_from_stream_template_(is); return is; } +cvm::memory_stream & operator >> (cvm::memory_stream &is, colvarvalue &x) +{ + x.read_from_stream_template_(is); + return is; +} + size_t colvarvalue::output_width(size_t const &real_width) const { switch (this->value_type) { diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index 9ab8dbe31d..e8a6a849d3 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -10,6 +10,8 @@ #ifndef COLVARVALUE_H #define COLVARVALUE_H +#include + #include "colvarmodule.h" #include "colvartypes.h" @@ -120,7 +122,8 @@ public: /// number and always behaves like it unless you change its type colvarvalue(); - /// Constructor from a type specification + /// Constructor from a type flag (note: type_vector also needs the vector length to be set) + /// \param[in] vti Value of the \link Type \endlink enum colvarvalue(Type const &vti); /// Copy constructor from real base type @@ -297,12 +300,31 @@ public: /// Undefined operation void undef_op() const; +private: - /// \brief Formatted output operator - friend std::ostream & operator << (std::ostream &os, colvarvalue const &q); + /// Generic stream writing function (formatted and not) + template void write_to_stream_template_(OST &os) const; - /// \brief Formatted input operator - friend std::istream & operator >> (std::istream &is, colvarvalue &q); +public: + + /// Formatted output operator + friend std::ostream & operator << (std::ostream &os, colvarvalue const &x); + + /// Unformatted output operator + friend cvm::memory_stream & operator << (cvm::memory_stream &os, colvarvalue const &x); + +private: + + /// Generic stream reading function (formatted and not) + template void read_from_stream_template_(IST &is); + +public: + + /// Formatted input operator + friend std::istream & operator >> (std::istream &is, colvarvalue &x); + + /// Unformatted input operator + friend cvm::memory_stream & operator >> (cvm::memory_stream &is, colvarvalue &x); /// Give the number of characters required to output this /// colvarvalue, given the current type assigned and the number of diff --git a/potentials/CBNOH.aip.water.2dm b/potentials/CBNOH.aip.water.2dm old mode 100755 new mode 100644 diff --git a/potentials/MoCoNiVFeAlCr_2nn.meam b/potentials/MoCoNiVFeAlCr_2nn.meam new file mode 100644 index 0000000000..708b7a07f0 --- /dev/null +++ b/potentials/MoCoNiVFeAlCr_2nn.meam @@ -0,0 +1,919 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# Use with library_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam ... +rc = 4.8 +delr = 0.1 +augt1 = 0 +erose_form = 2 +ialloy = 2 +zbl(1,1) = 0 +nn2(1,1) = 1 +rho0(1) = 1.000 +Ec(1,1) = 6.810 +re(1,1) = 2.7250 +alpha(1,1) = 5.83817808 +repuls(1,1) = 0.00 +attrac(1,1) = 0.00 +Cmin(1,1,1) = 0.82 +Cmax(1,1,1) = 2.50 +zbl(2,2) = 0 +nn2(2,2) = 1 +rho0(2) = 1.000 +Ec(2,2) = 4.410 +re(2,2) = 2.5000 +alpha(2,2) = 5.23561475 +repuls(2,2) = 0.00 +attrac(2,2) = 0.00 +Cmin(2,2,2) = 0.49 +Cmax(2,2,2) = 2.00 +zbl(3,3) = 0 +nn2(3,3) = 1 +rho0(3) = 1.000 +Ec(3,3) = 4.450 +re(3,3) = 2.4900 +alpha(3,3) = 5.08421758 +repuls(3,3) = 0.05 +attrac(3,3) = 0.05 +Cmin(3,3,3) = 0.81 +Cmax(3,3,3) = 2.80 +zbl(4,4) = 0 +nn2(4,4) = 1 +rho0(4) = 1.000 +Ec(4,4) = 5.300 +re(4,4) = 2.6250 +alpha(4,4) = 4.81370392 +repuls(4,4) = 0.00 +attrac(4,4) = 0.00 +Cmin(4,4,4) = 0.49 +Cmax(4,4,4) = 2.80 +zbl(5,5) = 0 +nn2(5,5) = 1 +rho0(5) = 1.000 +Ec(5,5) = 4.290 +re(5,5) = 2.4800 +alpha(5,5) = 5.15716154 +repuls(5,5) = 0.05 +attrac(5,5) = 0.05 +Cmin(5,5,5) = 0.36 +Cmax(5,5,5) = 2.80 +zbl(6,6) = 0 +nn2(6,6) = 1 +rho0(6) = 1.000 +Ec(6,6) = 3.360 +re(6,6) = 2.8600 +alpha(6,6) = 4.68559768 +repuls(6,6) = 0.05 +attrac(6,6) = 0.05 +Cmin(6,6,6) = 0.49 +Cmax(6,6,6) = 2.80 +zbl(7,7) = 0 +nn2(7,7) = 1 +rho0(7) = 1.000 +Ec(7,7) = 4.100 +re(7,7) = 2.4950 +alpha(7,7) = 5.58007164 +repuls(7,7) = 0.10 +attrac(7,7) = 0.02 +Cmin(7,7,7) = 0.71 +Cmax(7,7,7) = 2.80 +zbl(1,2) = 0 +nn2(1,2) = 1 +lattce(1,2) = 'b2' +Ec(1,2) = 5.6550 +re(1,2) = 2.52000 +alpha(1,2) = 5.60086116 +repuls(1,2) = 0.0000 +attrac(1,2) = 0.0000 +Cmin(1,1,2) = 0.90 +Cmin(2,2,1) = 0.49 +Cmin(1,2,1) = 0.64 +Cmin(2,1,1) = 0.64 +Cmin(1,2,2) = 0.64 +Cmin(2,1,2) = 0.64 +Cmax(1,1,2) = 2.80 +Cmax(2,2,1) = 2.40 +Cmax(1,2,1) = 1.80 +Cmax(2,1,1) = 1.80 +Cmax(1,2,2) = 1.00 +Cmax(2,1,2) = 1.00 +zbl(1,3) = 0 +nn2(1,3) = 1 +lattce(1,3) = 'b2' +Ec(1,3) = 5.6320 +re(1,3) = 2.55000 +alpha(1,3) = 5.58643786 +repuls(1,3) = 0.0250 +attrac(1,3) = 0.0250 +Cmin(1,1,3) = 0.32 +Cmin(3,3,1) = 1.01 +Cmin(1,3,1) = 1.76 +Cmin(3,1,1) = 1.76 +Cmin(1,3,3) = 0.81 +Cmin(3,1,3) = 0.81 +Cmax(1,1,3) = 2.70 +Cmax(3,3,1) = 1.85 +Cmax(1,3,1) = 2.65 +Cmax(3,1,1) = 2.65 +Cmax(1,3,3) = 2.65 +Cmax(3,1,3) = 2.65 +zbl(1,4) = 0 +nn2(1,4) = 1 +lattce(1,4) = 'b2' +Ec(1,4) = 5.9850 +re(1,4) = 2.65480 +alpha(1,4) = 5.34338663 +repuls(1,4) = 0.0000 +attrac(1,4) = 0.0000 +Cmin(1,1,4) = 0.93 +Cmin(4,4,1) = 0.39 +Cmin(1,4,1) = 0.04 +Cmin(4,1,1) = 0.04 +Cmin(1,4,4) = 0.16 +Cmin(4,1,4) = 0.16 +Cmax(1,1,4) = 2.80 +Cmax(4,4,1) = 2.80 +Cmax(1,4,1) = 2.50 +Cmax(4,1,1) = 2.50 +Cmax(1,4,4) = 2.50 +Cmax(4,1,4) = 2.50 +zbl(1,5) = 0 +nn2(1,5) = 1 +lattce(1,5) = 'l12' +Ec(1,5) = 6.0675 +re(1,5) = 2.74000 +alpha(1,5) = 5.87549822 +repuls(1,5) = 0.0125 +attrac(1,5) = 0.0125 +Cmin(1,1,5) = 0.64 +Cmin(5,5,1) = 0.36 +Cmin(1,5,1) = 0.57 +Cmin(5,1,1) = 0.57 +Cmin(1,5,5) = 0.57 +Cmin(5,1,5) = 0.57 +Cmax(1,1,5) = 2.80 +Cmax(5,5,1) = 2.80 +Cmax(1,5,1) = 2.80 +Cmax(5,1,1) = 2.80 +Cmax(1,5,5) = 2.80 +Cmax(5,1,5) = 2.80 +zbl(1,6) = 0 +nn2(1,6) = 1 +lattce(1,6) = 'b2' +Ec(1,6) = 5.4800 +re(1,6) = 2.71450 +alpha(1,6) = 5.70174422 +repuls(1,6) = 0.0250 +attrac(1,6) = 0.0250 +Cmin(1,1,6) = 0.82 +Cmin(6,6,1) = 0.49 +Cmin(1,6,1) = 0.64 +Cmin(6,1,1) = 0.64 +Cmin(1,6,6) = 0.64 +Cmin(6,1,6) = 0.64 +Cmax(1,1,6) = 2.50 +Cmax(6,6,1) = 2.80 +Cmax(1,6,1) = 2.80 +Cmax(6,1,1) = 2.80 +Cmax(1,6,6) = 2.80 +Cmax(6,1,6) = 2.80 +zbl(1,7) = 0 +nn2(1,7) = 1 +lattce(1,7) = 'b2' +Ec(1,7) = 5.4100 +re(1,7) = 2.61000 +alpha(1,7) = 5.68832966 +repuls(1,7) = 0.05 +attrac(1,7) = 0.01 +Cmin(1,1,7) = 0.82 +Cmin(7,7,1) = 0.71 +Cmin(1,7,1) = 0.76 +Cmin(7,1,1) = 0.76 +Cmin(1,7,7) = 0.76 +Cmin(7,1,7) = 0.76 +Cmax(1,1,7) = 2.50 +Cmax(7,7,1) = 2.80 +Cmax(1,7,1) = 2.65 +Cmax(7,1,1) = 2.65 +Cmax(1,7,7) = 2.65 +Cmax(7,1,7) = 2.65 +zbl(2,3) = 0 +nn2(2,3) = 1 +lattce(2,3) = 'b2' +Ec(2,3) = 4.3100 +re(2,3) = 2.43000 +alpha(2,3) = 5.19486200 +repuls(2,3) = 0.0250 +attrac(2,3) = 0.0250 +Cmin(2,2,3) = 0.49 +Cmin(3,3,2) = 0.81 +Cmin(2,3,2) = 0.64 +Cmin(3,2,2) = 0.64 +Cmin(2,3,3) = 0.64 +Cmin(3,2,3) = 0.64 +Cmax(2,2,3) = 2.80 +Cmax(3,3,2) = 2.80 +Cmax(2,3,2) = 2.80 +Cmax(3,2,2) = 2.80 +Cmax(2,3,3) = 2.80 +Cmax(3,2,3) = 2.80 + +zbl(2,4) = 0 +nn2(2,4) = 1 +lattce(2,4) = 'l12' +Ec(2,4) = 4.7725 +re(2,4) = 2.51100 +alpha(2,4) = 4.94121413 +repuls(2,4) = 0.0000 +attrac(2,4) = 0.0000 +Cmin(2,2,4) = 0.14 +Cmin(4,4,2) = 1.20 +Cmin(2,4,2) = 0.20 +Cmin(4,2,2) = 0.20 +Cmin(2,4,4) = 0.49 +Cmin(4,2,4) = 0.49 +Cmax(2,2,4) = 2.80 +Cmax(4,4,2) = 2.80 +Cmax(2,4,2) = 1.96 +Cmax(4,2,2) = 1.96 +Cmax(2,4,4) = 2.80 +Cmax(4,2,4) = 2.80 +zbl(2,5) = 0 +nn2(2,5) = 1 +lattce(2,5) = 'b2' +Ec(2,5) = 4.4400 +re(2,5) = 2.47270 +alpha(2,5) = 5.65470181 +repuls(2,5) = 0.0250 +attrac(2,5) = 0.0250 +Cmin(2,2,5) = 0.49 +Cmin(5,5,2) = 0.81 +Cmin(2,5,2) = 0.422500 +Cmin(5,2,2) = 0.422500 +Cmin(2,5,5) = 0.422500 +Cmin(5,2,5) = 0.422500 +Cmax(2,2,5) = 1.44 +Cmax(5,5,2) = 2.00 +Cmax(2,5,2) = 2.00 +Cmax(5,2,2) = 2.00 +Cmax(2,5,5) = 2.00 +Cmax(5,2,5) = 2.00 +zbl(2,6) = 0 +nn2(2,6) = 1 +lattce(2,6) = 'b2' +Ec(2,6) = 4.4500 +re(2,6) = 2.47680 +alpha(2,6) = 4.89086013 +repuls(2,6) = 0.0250 +attrac(2,6) = 0.0250 +Cmin(2,2,6) = 0.49 +Cmin(6,6,2) = 1.10 +Cmin(2,6,2) = 0.490000 +Cmin(6,2,2) = 0.490000 +Cmin(2,6,6) = 0.490000 +Cmin(6,2,6) = 0.490000 +Cmax(2,2,6) = 2.00 +Cmax(6,6,2) = 2.80 +Cmax(2,6,2) = 2.80 +Cmax(6,2,2) = 2.80 +Cmax(2,6,6) = 2.80 +Cmax(6,2,6) = 2.80 +zbl(2,7) = 0 +nn2(2,7) = 1 +lattce(2,7) = 'b2' +Ec(2,7) = 4.1750 +re(2,7) = 2.44000 +alpha(2,7) = 5.38091823 +repuls(2,7) = 0.0500 +attrac(2,7) = 0.0100 +Cmin(2,2,7) = 0.49 +Cmin(7,7,2) = 0.73 +Cmin(2,7,2) = 2.00 +Cmin(7,2,2) = 2.00 +Cmin(2,7,7) = 2.00 +Cmin(7,2,7) = 2.00 +Cmax(2,2,7) = 2.80 +Cmax(7,7,2) = 2.80 +Cmax(2,7,2) = 2.80 +Cmax(7,2,2) = 2.80 +Cmax(2,7,7) = 2.80 +Cmax(7,2,7) = 2.80 +zbl(3,4) = 0 +nn2(3,4) = 1 +lattce(3,4) = 'l12' +Ec(3,4) = 4.7575 +re(3,4) = 2.54800 +alpha(3,4) = 5.32204421 +repuls(3,4) = 0.0375 +attrac(3,4) = 0.0375 +Cmin(3,3,4) = 0.81 +Cmin(4,4,3) = 1.00 +Cmin(3,4,3) = 1.00 +Cmin(4,3,3) = 1.00 +Cmin(3,4,4) = 1.00 +Cmin(4,3,4) = 1.00 +Cmax(3,3,4) = 2.80 +Cmax(4,4,3) = 1.44 +Cmax(3,4,3) = 1.44 +Cmax(4,3,3) = 1.44 +Cmax(3,4,4) = 1.44 +Cmax(4,3,4) = 1.44 +zbl(3,5) = 0 +nn2(3,5) = 1 +lattce(3,5) = 'l12' +Ec(3,5) = 4.4960 +re(3,5) = 2.51300 +alpha(3,5) = 5.07820562 +repuls(3,5) = 0.0500 +attrac(3,5) = 0.0500 +Cmin(3,3,5) = 0.63 +Cmin(5,5,3) = 0.36 +Cmin(3,5,3) = 0.56 +Cmin(5,3,3) = 0.56 +Cmin(3,5,5) = 0.56 +Cmin(5,3,5) = 0.56 +Cmax(3,3,5) = 1.44 +Cmax(5,5,3) = 1.44 +Cmax(3,5,3) = 2.80 +Cmax(5,3,3) = 2.80 +Cmax(3,5,5) = 2.80 +Cmax(5,3,5) = 2.80 +zbl(3,6) = 0 +nn2(3,6) = 1 +lattce(3,6) = 'b2' +Ec(3,6) = 4.5307 +re(3,6) = 2.49160 +alpha(3,6) = 4.82953835 +repuls(3,6) = 0.0500 +attrac(3,6) = 0.0500 +Cmin(3,3,6) = 1.60 +Cmin(6,6,3) = 0.49 +Cmin(3,6,3) = 0.640000 +Cmin(6,3,3) = 0.640000 +Cmin(3,6,6) = 0.640000 +Cmin(6,3,6) = 0.640000 +Cmax(3,3,6) = 2.80 +Cmax(6,6,3) = 2.80 +Cmax(3,6,3) = 1.44 +Cmax(6,3,3) = 1.44 +Cmax(3,6,6) = 2.80 +Cmax(6,3,6) = 2.80 +zbl(3,7) = 0 +nn2(3,7) = 1 +lattce(3,7) = 'l12' +Ec(3,7) = 4.3425 +re(3,7) = 2.50500 +alpha(3,7) = 5.20198292 +repuls(3,7) = 0.0625 +attrac(3,7) = 0.0425 +Cmin(3,3,7) = 0.81 +Cmin(7,7,3) = 1.00 +Cmin(3,7,3) = 0.76 +Cmin(7,3,3) = 0.76 +Cmin(3,7,7) = 0.76 +Cmin(7,3,7) = 0.76 +Cmax(3,3,7) = 2.80 +Cmax(7,7,3) = 2.80 +Cmax(3,7,3) = 2.80 +Cmax(7,3,3) = 2.80 +Cmax(3,7,7) = 2.80 +Cmax(7,3,7) = 2.80 +zbl(4,5) = 0 +nn2(4,5) = 1 +lattce(4,5) = 'b2' +Ec(4,5) = 4.9130 +re(4,5) = 2.52000 +alpha(4,5) = 4.82086228 +repuls(4,5) = 0.0250 +attrac(4,5) = 0.0250 +Cmin(4,4,5) = 0.36 +Cmin(5,5,4) = 0.81 +Cmin(4,5,4) = 0.36 +Cmin(5,4,4) = 0.36 +Cmin(4,5,5) = 0.80 +Cmin(5,4,5) = 0.80 +Cmax(4,4,5) = 2.80 +Cmax(5,5,4) = 2.80 +Cmax(4,5,4) = 2.80 +Cmax(5,4,4) = 2.80 +Cmax(4,5,5) = 2.80 +Cmax(5,4,5) = 2.80 +zbl(4,6) = 0 +nn2(4,6) = 1 +lattce(4,6) = 'b1' +Ec(4,6) = 3.9600 +re(4,6) = 2.67800 +alpha(4,6) = 5.67183077 +repuls(4,6) = 0.0250 +attrac(4,6) = 0.0250 +Cmin(4,4,6) = 0.49 +Cmin(6,6,4) = 0.36 +Cmin(4,6,4) = 0.25 +Cmin(6,4,4) = 0.25 +Cmin(4,6,6) = 0.49 +Cmin(6,4,6) = 0.49 +Cmax(4,4,6) = 2.80 +Cmax(6,6,4) = 2.80 +Cmax(4,6,4) = 2.80 +Cmax(6,4,4) = 2.80 +Cmax(4,6,6) = 2.80 +Cmax(6,4,6) = 2.80 +zbl(4,7) = 0 +nn2(4,7) = 1 +lattce(4,7) = 'b2' +Ec(4,7) = 4.7300 +re(4,7) = 2.56000 +alpha(4,7) = 5.15933838 +repuls(4,7) = 0.05 +attrac(4,7) = 0.01 +Cmin(4,4,7) = 0.50 +Cmin(7,7,4) = 0.40 +Cmin(4,7,4) = 0.59 +Cmin(7,4,4) = 0.59 +Cmin(4,7,7) = 0.59 +Cmin(7,4,7) = 0.59 +Cmax(4,4,7) = 2.80 +Cmax(7,7,4) = 2.80 +Cmax(4,7,4) = 2.80 +Cmax(7,4,4) = 2.80 +Cmax(4,7,7) = 2.80 +Cmax(7,4,7) = 2.80 +zbl(5,6) = 0 +nn2(5,6) = 1 +lattce(5,6) = 'l12' +Ec(5,6) = 4.2375 +re(5,6) = 2.59000 +alpha(5,6) = 4.93572094 +repuls(5,6) = 0.0500 +attrac(5,6) = 0.0500 +Cmin(5,5,6) = 0.36 +Cmin(6,6,5) = 1.21 +Cmin(5,6,5) = 1.00 +Cmin(6,5,5) = 1.00 +Cmin(5,6,6) = 0.422500 +Cmin(6,5,6) = 0.422500 +Cmax(5,5,6) = 2.80 +Cmax(6,6,5) = 2.80 +Cmax(5,6,5) = 2.80 +Cmax(6,5,5) = 2.80 +Cmax(5,6,6) = 2.80 +Cmax(6,5,6) = 2.80 +zbl(5,7) = 0 +nn2(5,7) = 1 +lattce(5,7) = 'b2' +Ec(5,7) = 4.0980 +re(5,7) = 2.48750 +alpha(5,7) = 5.43004072 +repuls(5,7) = 0.0750 +attrac(5,7) = 0.0350 +Cmin(5,5,7) = 0.36 +Cmin(7,7,5) = 0.71 +Cmin(5,7,5) = 0.52 +Cmin(7,5,5) = 0.52 +Cmin(5,7,7) = 0.52 +Cmin(7,5,7) = 0.52 +Cmax(5,5,7) = 2.80 +Cmax(7,7,5) = 2.80 +Cmax(5,7,5) = 2.80 +Cmax(7,5,5) = 2.80 +Cmax(5,7,7) = 2.80 +Cmax(7,5,7) = 2.80 +zbl(6,7) = 0 +nn2(6,7) = 1 +lattce(6,7) = 'l12' +Ec(6,7) = 3.6090 +re(6,7) = 2.72300 +alpha(6,7) = 5.02063218 +repuls(6,7) = 0.0625 +attrac(6,7) = 0.0425 +Cmin(6,6,7) = 2.18 +Cmin(7,7,6) = 1.60 +Cmin(6,7,6) = 0.77 +Cmin(7,6,6) = 0.77 +Cmin(6,7,7) = 2.70 +Cmin(7,6,7) = 2.70 +Cmax(6,6,7) = 3.73 +Cmax(7,7,6) = 2.94 +Cmax(6,7,6) = 2.40 +Cmax(7,6,6) = 2.40 +Cmax(6,7,7) = 3.19 +Cmax(7,6,7) = 3.19 +Cmin(1,2,3) = 0.72 +Cmin(2,1,3) = 0.72 +Cmin(1,3,2) = 0.72 +Cmin(3,1,2) = 0.72 +Cmin(2,3,1) = 0.73 +Cmin(3,2,1) = 0.73 +Cmax(1,2,3) = 1.73 +Cmax(2,1,3) = 1.73 +Cmax(1,3,2) = 1.73 +Cmax(3,1,2) = 1.73 +Cmax(2,3,1) = 2.12 +Cmax(3,2,1) = 2.12 +Cmin(1,2,4) = 0.36 +Cmin(2,1,4) = 0.36 +Cmin(1,4,2) = 0.36 +Cmin(4,1,2) = 0.36 +Cmin(2,4,1) = 0.44 +Cmin(4,2,1) = 0.44 +Cmax(1,2,4) = 1.67 +Cmax(2,1,4) = 1.67 +Cmax(1,4,2) = 1.67 +Cmax(4,1,2) = 1.67 +Cmax(2,4,1) = 2.60 +Cmax(4,2,1) = 2.60 +Cmin(1,2,5) = 0.60 +Cmin(2,1,5) = 0.60 +Cmin(1,5,2) = 0.60 +Cmin(5,1,2) = 0.60 +Cmin(2,5,1) = 0.42 +Cmin(5,2,1) = 0.42 +Cmax(1,2,5) = 1.79 +Cmax(2,1,5) = 1.79 +Cmax(1,5,2) = 1.79 +Cmax(5,1,2) = 1.79 +Cmax(2,5,1) = 2.60 +Cmax(5,2,1) = 2.60 +Cmin(1,2,6) = 0.64 +Cmin(2,1,6) = 0.64 +Cmin(1,6,2) = 0.56 +Cmin(6,1,2) = 0.56 +Cmin(2,6,1) = 0.56 +Cmin(6,2,1) = 0.56 +Cmax(1,2,6) = 2.24 +Cmax(2,1,6) = 2.24 +Cmax(1,6,2) = 2.80 +Cmax(6,1,2) = 2.80 +Cmax(2,6,1) = 2.80 +Cmax(6,2,1) = 2.80 +Cmin(1,2,7) = 1.23 +Cmin(2,1,7) = 1.23 +Cmin(1,7,2) = 0.81 +Cmin(7,1,2) = 0.81 +Cmin(2,7,1) = 1.23 +Cmin(7,2,1) = 1.23 +Cmax(1,2,7) = 2.27 +Cmax(2,1,7) = 2.27 +Cmax(1,7,2) = 2.80 +Cmax(7,1,2) = 2.80 +Cmax(2,7,1) = 2.27 +Cmax(7,2,1) = 2.27 +Cmin(1,3,4) = 0.42 +Cmin(3,1,4) = 0.42 +Cmin(1,4,3) = 0.42 +Cmin(4,1,3) = 0.42 +Cmin(3,4,1) = 0.66 +Cmin(4,3,1) = 0.66 +Cmax(1,3,4) = 2.57 +Cmax(3,1,4) = 2.57 +Cmax(1,4,3) = 2.57 +Cmax(4,1,3) = 2.57 +Cmax(3,4,1) = 2.30 +Cmax(4,3,1) = 2.30 +Cmin(1,3,5) = 0.68 +Cmin(3,1,5) = 0.68 +Cmin(1,5,3) = 0.68 +Cmin(5,1,3) = 0.68 +Cmin(3,5,1) = 0.64 +Cmin(5,3,1) = 0.64 +Cmax(1,3,5) = 2.72 +Cmax(3,1,5) = 2.72 +Cmax(1,5,3) = 2.72 +Cmax(5,1,3) = 2.72 +Cmax(3,5,1) = 2.30 +Cmax(5,3,1) = 2.30 +Cmin(1,3,6) = 1.18 +Cmin(3,1,6) = 1.18 +Cmin(1,6,3) = 0.64 +Cmin(6,1,3) = 0.64 +Cmin(3,6,1) = 0.64 +Cmin(6,3,1) = 0.64 +Cmax(1,3,6) = 2.65 +Cmax(3,1,6) = 2.65 +Cmax(1,6,3) = 2.06 +Cmax(6,1,3) = 2.06 +Cmax(3,6,1) = 2.06 +Cmax(6,3,1) = 2.06 +Cmin(1,3,7) = 1.21 +Cmin(3,1,7) = 1.21 +Cmin(1,7,3) = 0.61 +Cmin(7,1,3) = 0.61 +Cmin(3,7,1) = 1.21 +Cmin(7,3,1) = 1.21 +Cmax(1,3,7) = 2.72 +Cmax(3,1,7) = 2.72 +Cmax(1,7,3) = 2.75 +Cmax(7,1,3) = 2.75 +Cmax(3,7,1) = 2.72 +Cmax(7,3,1) = 2.72 +Cmin(1,4,5) = 0.33 +Cmin(4,1,5) = 0.33 +Cmin(1,5,4) = 0.33 +Cmin(5,1,4) = 0.33 +Cmin(4,5,1) = 0.37 +Cmin(5,4,1) = 0.37 +Cmax(1,4,5) = 2.65 +Cmax(4,1,5) = 2.65 +Cmax(1,5,4) = 2.65 +Cmax(5,1,4) = 2.65 +Cmax(4,5,1) = 2.80 +Cmax(5,4,1) = 2.80 +Cmin(1,4,6) = 0.64 +Cmin(4,1,6) = 0.64 +Cmin(1,6,4) = 0.42 +Cmin(6,1,4) = 0.42 +Cmin(4,6,1) = 0.42 +Cmin(6,4,1) = 0.42 +Cmax(1,4,6) = 2.65 +Cmax(4,1,6) = 2.65 +Cmax(1,6,4) = 2.80 +Cmax(6,1,4) = 2.80 +Cmax(4,6,1) = 2.80 +Cmax(6,4,1) = 2.80 +Cmin(1,4,7) = 0.23 +Cmin(4,1,7) = 0.23 +Cmin(1,7,4) = 0.64 +Cmin(7,1,4) = 0.64 +Cmin(4,7,1) = 0.23 +Cmin(7,4,1) = 0.23 +Cmax(1,4,7) = 2.65 +Cmax(4,1,7) = 2.65 +Cmax(1,7,4) = 2.80 +Cmax(7,1,4) = 2.80 +Cmax(4,7,1) = 2.65 +Cmax(7,4,1) = 2.65 +Cmin(1,5,6) = 0.57 +Cmin(5,1,6) = 0.57 +Cmin(1,6,5) = 0.81 +Cmin(6,1,5) = 0.81 +Cmin(5,6,1) = 0.81 +Cmin(6,5,1) = 0.81 +Cmax(1,5,6) = 2.65 +Cmax(5,1,6) = 2.65 +Cmax(1,6,5) = 2.80 +Cmax(6,1,5) = 2.80 +Cmax(5,6,1) = 2.80 +Cmax(6,5,1) = 2.80 +Cmin(1,5,7) = 0.54 +Cmin(5,1,7) = 0.54 +Cmin(1,7,5) = 0.67 +Cmin(7,1,5) = 0.67 +Cmin(5,7,1) = 0.54 +Cmin(7,5,1) = 0.54 +Cmax(1,5,7) = 2.80 +Cmax(5,1,7) = 2.80 +Cmax(1,7,5) = 2.80 +Cmax(7,1,5) = 2.80 +Cmax(5,7,1) = 2.80 +Cmax(7,5,1) = 2.80 +Cmin(1,6,7) = 1.49 +Cmin(6,1,7) = 1.49 +Cmin(1,7,6) = 1.18 +Cmin(7,1,6) = 1.18 +Cmin(6,7,1) = 1.49 +Cmin(7,6,1) = 1.49 +Cmax(1,6,7) = 2.99 +Cmax(6,1,7) = 2.99 +Cmax(1,7,6) = 2.72 +Cmax(7,1,6) = 2.72 +Cmax(6,7,1) = 2.99 +Cmax(7,6,1) = 2.99 +Cmin(2,3,4) = 0.41 +Cmin(3,2,4) = 0.41 +Cmin(2,4,3) = 0.52 +Cmin(4,2,3) = 0.52 +Cmin(3,4,2) = 0.52 +Cmin(4,3,2) = 0.52 +Cmax(2,3,4) = 2.80 +Cmax(3,2,4) = 2.80 +Cmax(2,4,3) = 1.69 +Cmax(4,2,3) = 1.69 +Cmax(3,4,2) = 1.69 +Cmax(4,3,2) = 1.69 +Cmin(2,3,5) = 0.56 +Cmin(3,2,5) = 0.56 +Cmin(2,5,3) = 0.49 +Cmin(5,2,3) = 0.49 +Cmin(3,5,2) = 0.49 +Cmin(5,3,2) = 0.49 +Cmax(2,3,5) = 1.44 +Cmax(3,2,5) = 1.44 +Cmax(2,5,3) = 2.38 +Cmax(5,2,3) = 2.38 +Cmax(3,5,2) = 2.38 +Cmax(5,3,2) = 2.38 +Cmin(2,3,6) = 0.97 +Cmin(3,2,6) = 0.97 +Cmin(2,6,3) = 0.56 +Cmin(6,2,3) = 0.56 +Cmin(3,6,2) = 0.56 +Cmin(6,3,2) = 0.56 +Cmax(2,3,6) = 2.38 +Cmax(3,2,6) = 2.38 +Cmax(2,6,3) = 2.06 +Cmax(6,2,3) = 2.06 +Cmax(3,6,2) = 2.06 +Cmax(6,3,2) = 2.06 +Cmin(2,3,7) = 0.64 +Cmin(3,2,7) = 0.64 +Cmin(2,7,3) = 1.31 +Cmin(7,2,3) = 1.31 +Cmin(3,7,2) = 1.31 +Cmin(7,3,2) = 1.31 +Cmax(2,3,7) = 2.80 +Cmax(3,2,7) = 2.80 +Cmax(2,7,3) = 2.80 +Cmax(7,2,3) = 2.80 +Cmax(3,7,2) = 2.80 +Cmax(7,3,2) = 2.80 +Cmin(2,4,5) = 0.46 +Cmin(4,2,5) = 0.46 +Cmin(2,5,4) = 0.46 +Cmin(5,2,4) = 0.46 +Cmin(4,5,2) = 1.00 +Cmin(5,4,2) = 1.00 +Cmax(2,4,5) = 2.38 +Cmax(4,2,5) = 2.38 +Cmax(2,5,4) = 2.38 +Cmax(5,2,4) = 2.38 +Cmax(4,5,2) = 2.38 +Cmax(5,4,2) = 2.38 +Cmin(2,4,6) = 0.49 +Cmin(4,2,6) = 0.49 +Cmin(2,6,4) = 0.36 +Cmin(6,2,4) = 0.36 +Cmin(4,6,2) = 0.36 +Cmin(6,4,2) = 0.36 +Cmax(2,4,6) = 2.38 +Cmax(4,2,6) = 2.38 +Cmax(2,6,4) = 2.80 +Cmax(6,2,4) = 2.80 +Cmax(4,6,2) = 2.80 +Cmax(6,4,2) = 2.80 +Cmin(2,4,7) = 1.12 +Cmin(4,2,7) = 1.12 +Cmin(2,7,4) = 1.12 +Cmin(7,2,4) = 1.12 +Cmin(4,7,2) = 0.95 +Cmin(7,4,2) = 0.95 +Cmax(2,4,7) = 2.80 +Cmax(4,2,7) = 2.80 +Cmax(2,7,4) = 2.80 +Cmax(7,2,4) = 2.80 +Cmax(4,7,2) = 2.80 +Cmax(7,4,2) = 2.80 +Cmin(2,5,6) = 0.42 +Cmin(5,2,6) = 0.42 +Cmin(2,6,5) = 0.72 +Cmin(6,2,5) = 0.72 +Cmin(5,6,2) = 0.72 +Cmin(6,5,2) = 0.72 +Cmax(2,5,6) = 2.38 +Cmax(5,2,6) = 2.38 +Cmax(2,6,5) = 2.80 +Cmax(6,2,5) = 2.80 +Cmax(5,6,2) = 2.80 +Cmax(6,5,2) = 2.80 +Cmin(2,5,7) = 1.07 +Cmin(5,2,7) = 1.07 +Cmin(2,7,5) = 1.07 +Cmin(7,2,5) = 1.07 +Cmin(5,7,2) = 0.77 +Cmin(7,5,2) = 0.77 +Cmax(2,5,7) = 2.38 +Cmax(5,2,7) = 2.38 +Cmax(2,7,5) = 2.38 +Cmax(7,2,5) = 2.38 +Cmax(5,7,2) = 2.38 +Cmax(7,5,2) = 2.38 +Cmin(2,6,7) = 1.37 +Cmin(6,2,7) = 1.37 +Cmin(2,7,6) = 0.97 +Cmin(7,2,6) = 0.97 +Cmin(6,7,2) = 1.37 +Cmin(7,6,2) = 1.37 +Cmax(2,6,7) = 2.99 +Cmax(6,2,7) = 2.99 +Cmax(2,7,6) = 2.45 +Cmax(7,2,6) = 2.45 +Cmax(6,7,2) = 2.99 +Cmax(7,6,2) = 2.99 +Cmin(3,4,5) = 0.76 +Cmin(4,3,5) = 0.76 +Cmin(3,5,4) = 0.76 +Cmin(5,3,4) = 0.76 +Cmin(4,5,3) = 0.64 +Cmin(5,4,3) = 0.64 +Cmax(3,4,5) = 2.06 +Cmax(4,3,5) = 2.06 +Cmax(3,5,4) = 2.06 +Cmax(5,3,4) = 2.06 +Cmax(4,5,3) = 1.44 +Cmax(5,4,3) = 1.44 +Cmin(3,4,6) = 0.97 +Cmin(4,3,6) = 0.97 +Cmin(3,6,4) = 0.42 +Cmin(6,3,4) = 0.42 +Cmin(4,6,3) = 0.42 +Cmin(6,4,3) = 0.42 +Cmax(3,4,6) = 2.80 +Cmax(4,3,6) = 2.80 +Cmax(3,6,4) = 2.06 +Cmax(6,3,4) = 2.06 +Cmax(4,6,3) = 2.06 +Cmax(6,4,3) = 2.06 +Cmin(3,4,7) = 0.88 +Cmin(4,3,7) = 0.88 +Cmin(3,7,4) = 0.88 +Cmin(7,3,4) = 0.88 +Cmin(4,7,3) = 1.00 +Cmin(7,4,3) = 1.00 +Cmax(3,4,7) = 2.06 +Cmax(4,3,7) = 2.06 +Cmax(3,7,4) = 2.06 +Cmax(7,3,4) = 2.06 +Cmax(4,7,3) = 2.06 +Cmax(7,4,3) = 2.06 +Cmin(3,5,6) = 0.87 +Cmin(5,3,6) = 0.87 +Cmin(3,6,5) = 0.81 +Cmin(6,3,5) = 0.81 +Cmin(5,6,3) = 0.81 +Cmin(6,5,3) = 0.81 +Cmax(3,5,6) = 2.80 +Cmax(5,3,6) = 2.80 +Cmax(3,6,5) = 2.06 +Cmax(6,3,5) = 2.06 +Cmax(5,6,3) = 2.06 +Cmax(6,5,3) = 2.06 +Cmin(3,5,7) = 0.66 +Cmin(5,3,7) = 0.66 +Cmin(3,7,5) = 0.66 +Cmin(7,3,5) = 0.66 +Cmin(5,7,3) = 0.64 +Cmin(7,5,3) = 0.64 +Cmax(3,5,7) = 2.80 +Cmax(5,3,7) = 2.80 +Cmax(3,7,5) = 2.80 +Cmax(7,3,5) = 2.80 +Cmax(5,7,3) = 2.06 +Cmax(7,5,3) = 2.06 +Cmin(3,6,7) = 1.49 +Cmin(6,3,7) = 1.49 +Cmin(3,7,6) = 1.60 +Cmin(7,3,6) = 1.60 +Cmin(6,7,3) = 1.49 +Cmin(7,6,3) = 1.49 +Cmax(3,6,7) = 2.23 +Cmax(6,3,7) = 2.23 +Cmax(3,7,6) = 2.87 +Cmax(7,3,6) = 2.87 +Cmax(6,7,3) = 2.23 +Cmax(7,6,3) = 2.23 +Cmin(4,5,6) = 0.42 +Cmin(5,4,6) = 0.42 +Cmin(4,6,5) = 0.56 +Cmin(6,4,5) = 0.56 +Cmin(5,6,4) = 0.56 +Cmin(6,5,4) = 0.56 +Cmax(4,5,6) = 2.80 +Cmax(5,4,6) = 2.80 +Cmax(4,6,5) = 2.80 +Cmax(6,4,5) = 2.80 +Cmax(5,6,4) = 2.80 +Cmax(6,5,4) = 2.80 +Cmin(4,5,7) = 0.69 +Cmin(5,4,7) = 0.69 +Cmin(4,7,5) = 0.69 +Cmin(7,4,5) = 0.69 +Cmin(5,7,4) = 0.59 +Cmin(7,5,4) = 0.59 +Cmax(4,5,7) = 2.80 +Cmax(5,4,7) = 2.80 +Cmax(4,7,5) = 2.80 +Cmax(7,4,5) = 2.80 +Cmax(5,7,4) = 2.80 +Cmax(7,5,4) = 2.80 +Cmin(4,6,7) = 1.15 +Cmin(6,4,7) = 1.15 +Cmin(4,7,6) = 0.97 +Cmin(7,4,6) = 0.97 +Cmin(6,7,4) = 1.15 +Cmin(7,6,4) = 1.15 +Cmax(4,6,7) = 2.99 +Cmax(6,4,7) = 2.99 +Cmax(4,7,6) = 2.87 +Cmax(7,4,6) = 2.87 +Cmax(6,7,4) = 2.99 +Cmax(7,6,4) = 2.99 +Cmin(5,6,7) = 1.75 +Cmin(6,5,7) = 1.75 +Cmin(5,7,6) = 0.87 +Cmin(7,5,6) = 0.87 +Cmin(6,7,5) = 1.75 +Cmin(7,6,5) = 1.75 +Cmax(5,6,7) = 2.99 +Cmax(6,5,7) = 2.99 +Cmax(5,7,6) = 2.87 +Cmax(7,5,6) = 2.87 +Cmax(6,7,5) = 2.99 +Cmax(7,6,5) = 2.99 + diff --git a/potentials/library.meam b/potentials/library.meam index 0a0bbe0408..a3ee1ad141 100644 --- a/potentials/library.meam +++ b/potentials/library.meam @@ -1,4 +1,4 @@ -# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) +# DATE: 2012-06-29 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) # meam data from vax files fcc,bcc,dia 11/4/92 # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub diff --git a/potentials/library_2nn.meam b/potentials/library_2nn.meam new file mode 100644 index 0000000000..4923362953 --- /dev/null +++ b/potentials/library_2nn.meam @@ -0,0 +1,26 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# Use with MoCoNiVFeAlCr_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam ... +# elt lat z ielement atwt +# alpha b0 b1 b2 b3 alat esub asub +# t0 t1 t2 t3 rozero ibar +'Mo' 'bcc' 8 1 89.9600 +5.8381780760 5.950 9.000 3.000 1.000 3.1465589671 6.810 0.610 +1.00 2.000 7.750 -7.000 1.000 3 +'Co' 'hcp' 12 1 58.9330 +5.2356147485 3.500 0.000 0.000 4.000 2.5000000000 4.410 0.900 +1.00 3.000 5.000 -1.000 1.000 3 +'Ni' 'fcc' 12 1 58.6900 +5.0842175782 2.560 1.500 6.000 1.500 3.5213917703 4.450 0.940 +1.00 3.100 1.800 4.360 1.000 3 +'V' 'bcc' 8 1 50.9420 +4.8137039168 4.740 1.000 2.500 1.000 3.0310889132 5.300 0.730 +1.00 3.300 3.200 -2.000 1.000 3 +'Fe' 'bcc' 8 1 55.8470 +5.1571615396 4.150 1.000 1.000 1.000 2.8636573352 4.290 0.560 +1.00 2.600 1.800 -7.200 1.000 3 +'Al' 'fcc' 12 1 26.9820 +4.6855976824 3.200 2.600 6.000 2.600 4.0446507884 3.360 1.160 +1.00 3.050 0.510 7.750 1.000 3 +'Cr' 'bcc' 8 1 51.9600 +5.5800716432 6.490 1.000 6.000 1.000 2.8809778433 4.100 0.520 +1.00 2.000 6.800 -8.000 1.000 3 diff --git a/python/lammps/core.py b/python/lammps/core.py index 97bcb5157d..9080dd9c56 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -342,8 +342,8 @@ class lammps(object): if self.has_mpi_support: try: from mpi4py import __version__ as mpi4py_version - # tested to work with mpi4py versions 2 and 3 - self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3'] + # tested to work with mpi4py versions 2, 3, and 4 + self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4'] except ImportError: # ignore failing import pass @@ -369,7 +369,7 @@ class lammps(object): if not self.has_mpi_support: raise Exception('LAMMPS not compiled with real MPI library') if not self.has_mpi4py: - raise Exception('Python mpi4py version is not 2 or 3') + raise Exception('Python mpi4py version is not 2, 3, or 4') if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int): MPI_Comm = c_int else: @@ -1969,6 +1969,21 @@ class lammps(object): # ------------------------------------------------------------------------- + @property + def has_curl_support(self): + """ Report whether the LAMMPS shared library was compiled with support + for downloading files through libcurl. + + This is a wrapper around the :cpp:func:`lammps_config_has_curl_support` + function of the library interface. + + :return: state of CURL support + :rtype: bool + """ + return self.lib.lammps_config_has_curl_support() != 0 + + # ------------------------------------------------------------------------- + def has_package(self, name): """ Report if the named package has been enabled in the LAMMPS shared library. diff --git a/src/.gitignore b/src/.gitignore index 5b13a7d55a..c26eaaba30 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1075,6 +1075,8 @@ /fix_wall_srd.h /fix_widom.cpp /fix_widom.h +/geturl.cpp +/geturl.h /gpu_extra.h /group_ndx.cpp /group_ndx.h diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index aba3709dc9..00e6f61e74 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -280,10 +280,8 @@ double BondBPMRotational::elastic_forces(int i1, int i2, int type, double r_mag, temp = sqrt(q21[0] * q21[0] + q21[3] * q21[3]); if (temp != 0.0) { - c = q21[0] / temp; - psi = 2.0 * acos_limit(c); + psi = 2.0 * acos_limit(q21[0] / temp); } else { - c = 0.0; psi = 0.0; } diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index 1c5d84d62a..a2073a1d35 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -8,81 +8,40 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. - #include "colvarproxy_lammps.h" -#include "lammps.h" +#include "domain.h" #include "error.h" -#include "output.h" -#include "random_park.h" +#include "force.h" +#include "lammps.h" // includes , , , +#include "update.h" +#include "utils.h" #include "colvarmodule.h" #include "colvarproxy.h" - -#include +#include "colvarscript.h" #define HASH_FAIL -1 +/* ---------------------------------------------------------------------- */ -colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, - const char *inp_name, - const char *out_name, - const int seed, - const double temp, - MPI_Comm root2root) - : _lmp(lmp), inter_comm(root2root) +colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) : _lmp(lmp), _random(nullptr) { - if (cvm::debug()) - log("Initializing the colvars proxy object.\n"); + engine_name_ = "LAMMPS"; - _random = new LAMMPS_NS::RanPark(lmp,seed); + first_timestep = true; + previous_step = -1; + do_exit = false; - first_timestep=true; - previous_step=-1; - do_exit=false; + inter_me = 0; + inter_num = 1; + bias_energy = 0.0; engine_ready_ = false; - - // set input restart name and strip the extension, if present - input_prefix_str = std::string(inp_name ? inp_name : ""); - if (input_prefix_str.rfind(".colvars.state") != std::string::npos) - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state"), - std::string(".colvars.state").size()); - - // output prefix is always given - output_prefix_str = std::string(out_name); - // not so for restarts - restart_output_prefix_str = std::string("rest"); - - // check if it is possible to save output configuration - if ((!output_prefix_str.size()) && (!restart_output_prefix_str.size())) { - error("Error: neither the final output state file or " - "the output restart file could be defined, exiting.\n"); - } - - // try to extract a restart prefix from a potential restart command. - LAMMPS_NS::Output *outp = _lmp->output; - if ((outp->restart_every_single > 0) && (outp->restart1 != nullptr)) { - restart_frequency_engine = outp->restart_every_single; - restart_output_prefix_str = std::string(outp->restart1); - } else if ((outp->restart_every_double > 0) && (outp->restart2a != nullptr)) { - restart_frequency_engine = outp->restart_every_double; - restart_output_prefix_str = std::string(outp->restart2a); - } - // trim off unwanted stuff from the restart prefix - if (restart_output_prefix_str.rfind(".*") != std::string::npos) - restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".*"),2); - - // initialize multi-replica support, if available - if (replica_enabled() == COLVARS_OK) { - MPI_Comm_rank(inter_comm, &inter_me); - MPI_Comm_size(inter_comm, &inter_num); - } - - if (cvm::debug()) - log("Done initializing the colvars proxy object.\n"); + inter_comm = MPI_COMM_NULL; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::init() { @@ -91,78 +50,78 @@ void colvarproxy_lammps::init() // create the colvarmodule instance colvars = new colvarmodule(this); - cvm::log("Using LAMMPS interface, version "+ - cvm::to_str(COLVARPROXY_VERSION)+".\n"); + // Create instance of scripting interface + script = new colvarscript(this, colvars); + + cvm::log("Using LAMMPS interface, version " + cvm::to_str(COLVARPROXY_VERSION) + ".\n"); colvars->cite_feature("LAMMPS engine"); colvars->cite_feature("Colvars-LAMMPS interface"); - my_angstrom = _lmp->force->angstrom; - // Front-end unit is the same as back-end - angstrom_value_ = my_angstrom; - - // my_kcal_mol = _lmp->force->qe2f / 23.060549; - // force->qe2f is 1eV expressed in LAMMPS' energy unit (1 if unit is eV, 23 if kcal/mol) + angstrom_value_ = _lmp->force->angstrom; boltzmann_ = _lmp->force->boltz; - my_timestep = _lmp->update->dt * _lmp->force->femtosecond; + set_integration_timestep(_lmp->update->dt * _lmp->force->femtosecond); if (_lmp->update->ntimestep != 0) { - cvm::log("Setting initial step number from LAMMPS: "+ - cvm::to_str(_lmp->update->ntimestep)+"\n"); - colvarmodule::it = colvarmodule::it_restart = - static_cast(_lmp->update->ntimestep); - } - - if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log(cvm::line_marker); - cvm::log("Info: done initializing the colvars proxy object.\n"); + colvars->set_initial_step(static_cast(_lmp->update->ntimestep)); } } -int colvarproxy_lammps::add_config_file(const char *conf_file) -{ - return colvars->read_config_file(conf_file); -} - -int colvarproxy_lammps::add_config_string(const std::string &conf) -{ - return colvars->read_config_string(conf); -} - -int colvarproxy_lammps::read_state_file(char const *state_filename) -{ - input_prefix() = std::string(state_filename); - return colvars->setup_input(); -} +/* ---------------------------------------------------------------------- */ colvarproxy_lammps::~colvarproxy_lammps() { - delete _random; + if (_random) delete _random; } -// re-initialize data where needed +/* ---------------------------------------------------------------------- */ + +void colvarproxy_lammps::set_random_seed(int seed) +{ + if (_random) delete _random; + + _random = new LAMMPS_NS::RanPark(_lmp, seed); +} + +/* ---------------------------------------------------------------------- */ + +void colvarproxy_lammps::set_replicas_communicator(MPI_Comm root2root) +{ + inter_comm = root2root; + + // initialize multi-replica support, if available + if (replica_enabled() == COLVARS_OK) { + MPI_Comm_rank(inter_comm, &inter_me); + MPI_Comm_size(inter_comm, &inter_num); + } +} + +/* ---------------------------------------------------------------------- + re-initialize data where needed +------------------------------------------------------------------------- */ + int colvarproxy_lammps::setup() { int error_code = colvarproxy::setup(); - my_timestep = _lmp->update->dt * _lmp->force->femtosecond; + set_integration_timestep(_lmp->update->dt * _lmp->force->femtosecond); error_code |= colvars->update_engine_parameters(); error_code |= colvars->setup_input(); error_code |= colvars->setup_output(); return error_code; } -// trigger colvars computation +/* ---------------------------------------------------------------------- + trigger colvars computation +------------------------------------------------------------------------- */ + double colvarproxy_lammps::compute() { if (cvm::debug()) { - cvm::log(std::string(cvm::line_marker)+ - "colvarproxy_lammps step no. "+ - cvm::to_str(_lmp->update->ntimestep)+" [first - last = "+ - cvm::to_str(_lmp->update->beginstep)+" - "+ - cvm::to_str(_lmp->update->endstep)+"]\n"); + cvm::log(std::string(cvm::line_marker) + + "colvarproxy_lammps step no. " + + cvm::to_str(_lmp->update->ntimestep) + " [first - last = " + + cvm::to_str(_lmp->update->beginstep) + " - " + + cvm::to_str(_lmp->update->endstep) + "]\n"); } if (first_timestep) { @@ -204,60 +163,39 @@ double colvarproxy_lammps::compute() } if (cvm::debug()) { - cvm::log(std::string(cvm::line_marker)+ - "colvarproxy_lammps, step no. "+cvm::to_str(colvarmodule::it)+"\n"+ + cvm::log(std::string(cvm::line_marker) + + "colvarproxy_lammps, step no. " + cvm::to_str(colvarmodule::it) + "\n" + "Updating internal data.\n"); } // zero the forces on the atoms, so that they can be accumulated by the colvars - for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) { + for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) atoms_new_colvar_forces[i].reset(); - } bias_energy = 0.0; if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n"); + cvm::log("atoms_ids = " + cvm::to_str(atoms_ids) + "\n"); + cvm::log("atoms_refcount = " + cvm::to_str(atoms_refcount) + "\n"); + cvm::log("atoms_positions = " + cvm::to_str(atoms_positions) + "\n"); + cvm::log("atoms_new_colvar_forces = " + cvm::to_str(atoms_new_colvar_forces) + "\n"); } // Call the collective variable module - if (colvars->calc() != COLVARS_OK) { + if (colvars->calc() != COLVARS_OK) cvm::error("Error in the collective variables module.\n", COLVARS_ERROR); - } if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n"); + cvm::log("atoms_ids = " + cvm::to_str(atoms_ids) + "\n"); + cvm::log("atoms_refcount = " + cvm::to_str(atoms_refcount) + "\n"); + cvm::log("atoms_positions = " + cvm::to_str(atoms_positions) + "\n"); + cvm::log("atoms_new_colvar_forces = " + cvm::to_str(atoms_new_colvar_forces) + "\n"); } return bias_energy; } -void colvarproxy_lammps::serialize_status(std::string &rst) -{ - std::ostringstream os; - colvars->write_restart(os); - rst = os.str(); -} - -// set status from string -bool colvarproxy_lammps::deserialize_status(std::string &rst) -{ - std::istringstream is; - is.str(rst); - - if (!colvars->read_restart(is)) { - return false; - } else { - return true; - } -} - +/* ---------------------------------------------------------------------- */ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) @@ -270,67 +208,88 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, return {xtmp, ytmp, ztmp}; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::log(std::string const &message) { - std::istringstream is(message); - std::string line; - while (std::getline(is, line)) { - if (_lmp->screen) - fprintf(_lmp->screen,"colvars: %s\n",line.c_str()); - if (_lmp->logfile) - fprintf(_lmp->logfile,"colvars: %s\n",line.c_str()); - } + auto lines = LAMMPS_NS::utils::split_lines(message); + for (const auto &line : lines) + LAMMPS_NS::utils::logmesg(_lmp, message); } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::error(std::string const &message) { log(message); - _lmp->error->one(FLERR, - "Fatal error in the collective variables module.\n"); + _lmp->error->one(FLERR, "Fatal error in the collective variables module"); } +/* ---------------------------------------------------------------------- */ + +char const *colvarproxy_lammps::script_obj_to_str(unsigned char *obj) +{ + // For now we assume that all objects passed by FixColvars are strings + return reinterpret_cast(obj); +} + +/* ---------------------------------------------------------------------- */ + +std::vector colvarproxy_lammps::script_obj_to_str_vector(unsigned char *obj) +{ + if (cvm::debug()) { + cvm::log("Called colvarproxy_lammps::script_obj_to_str_vector().\n"); + } + std::string const input(reinterpret_cast(obj)); + return LAMMPS_NS::utils::split_words(input); // :-))) +} + +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::set_unit_system(std::string const &units_in, bool /*check_only*/) { std::string lmp_units = _lmp->update->unit_style; if (units_in != lmp_units) { - cvm::error("Error: Specified unit system for Colvars \"" + units_in + "\" is incompatible with LAMMPS internal units (" + lmp_units + ").\n"); + cvm::error("Error: Specified unit system for Colvars \"" + units_in + + "\" is incompatible with LAMMPS internal units (" + lmp_units + ").\n"); return COLVARS_ERROR; } return COLVARS_OK; } - -// multi-replica support +/* ---------------------------------------------------------------------- + multi-replica support +------------------------------------------------------------------------- */ int colvarproxy_lammps::replica_enabled() { return (inter_comm != MPI_COMM_NULL) ? COLVARS_OK : COLVARS_NOT_IMPLEMENTED; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::replica_index() { return inter_me; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::num_replicas() { return inter_num; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::replica_comm_barrier() { MPI_Barrier(inter_comm); } +/* ---------------------------------------------------------------------- */ -int colvarproxy_lammps::replica_comm_recv(char* msg_data, - int buf_len, int src_rep) +int colvarproxy_lammps::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { MPI_Status status; int retval; @@ -342,9 +301,9 @@ int colvarproxy_lammps::replica_comm_recv(char* msg_data, return retval; } +/* ---------------------------------------------------------------------- */ -int colvarproxy_lammps::replica_comm_send(char* msg_data, - int msg_len, int dest_rep) +int colvarproxy_lammps::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { int retval; retval = MPI_Send(msg_data,msg_len,MPI_CHAR,dest_rep,0,inter_comm); @@ -354,26 +313,26 @@ int colvarproxy_lammps::replica_comm_send(char* msg_data, return retval; } - +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::check_atom_id(int atom_number) { int const aid = atom_number; if (cvm::debug()) - log("Adding atom "+cvm::to_str(atom_number)+ - " for collective variables calculation.\n"); + log("Adding atom " + cvm::to_str(atom_number) + " for collective variables calculation.\n"); // TODO add upper boundary check? if ((aid < 0)) { - cvm::error("Error: invalid atom number specified, "+ - cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR); + cvm::error("Error: invalid atom number specified, " + + cvm::to_str(atom_number) + "\n", COLVARS_INPUT_ERROR); return COLVARS_INPUT_ERROR; } return aid; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::init_atom(int atom_number) { @@ -388,9 +347,7 @@ int colvarproxy_lammps::init_atom(int atom_number) } aid = check_atom_id(atom_number); - if (aid < 0) { - return aid; - } + if (aid < 0) return aid; int const index = colvarproxy::add_atom_slot(aid); // add entries for the LAMMPS-specific fields @@ -398,4 +355,3 @@ int colvarproxy_lammps::init_atom(int atom_number) return index; } - diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h index 0fc9f1ba12..d98be37b09 100644 --- a/src/COLVARS/colvarproxy_lammps.h +++ b/src/COLVARS/colvarproxy_lammps.h @@ -16,11 +16,15 @@ #include "colvarproxy.h" #include "colvartypes.h" -#include "domain.h" // IWYU pragma: keep -#include "force.h" // IWYU pragma: keep -#include "lammps.h" // IWYU pragma: keep +#include + #include "random_park.h" -#include "update.h" // IWYU pragma: keep + +// forward declarations + +namespace LAMMPS_NS { +class LAMMPS; +} // namespace LAMMPS_NS /// \brief Communication between colvars and LAMMPS /// (implementation of \link colvarproxy \endlink) @@ -33,9 +37,8 @@ class colvarproxy_lammps : public colvarproxy { LAMMPS_NS::RanPark *_random; // state of LAMMPS properties - double my_timestep, my_angstrom; double bias_energy; - int previous_step; + cvm::step_number previous_step; bool first_timestep; bool do_exit; @@ -47,20 +50,27 @@ class colvarproxy_lammps : public colvarproxy { public: friend class cvm::atom; - colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, const char *, const char *, const int, const double, - MPI_Comm); + + colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp); ~colvarproxy_lammps() override; + void init(); + + /// Set the internal seed used by \link rand_gaussian() \endlink + void set_random_seed(int seed); + + /// Set the multiple replicas communicator + void set_replicas_communicator(MPI_Comm root2root); + int setup() override; // disable default and copy constructor private: - colvarproxy_lammps(){}; - colvarproxy_lammps(const colvarproxy_lammps &){}; + colvarproxy_lammps() {}; + colvarproxy_lammps(const colvarproxy_lammps &) {}; // methods for lammps to move data or trigger actions in the proxy public: - bool total_forces_enabled() const override { return total_force_requested; }; bool total_forces_same_step() const override { return true; }; bool want_exit() const { return do_exit; }; @@ -68,28 +78,14 @@ class colvarproxy_lammps : public colvarproxy { // perform colvars computation. returns biasing energy double compute(); - // dump status to string - void serialize_status(std::string &); - - // set status from string - bool deserialize_status(std::string &); - - // read additional config from file - int add_config_file(char const *config_filename); - - // read additional config from string - int add_config_string(const std::string &config); - - // load a state file - int read_state_file(char const *state_filename); - // Request to set the units used internally by Colvars int set_unit_system(std::string const &units_in, bool check_only) override; - inline cvm::real dt() override - { - return my_timestep; - }; // return _lmp->update->dt * _lmp->force->femtosecond; }; + /// Convert a command-line argument to string + char const *script_obj_to_str(unsigned char *obj); + + /// Convert a command-line argument to a vector of strings + std::vector script_obj_to_str_vector(unsigned char *obj); void add_energy(cvm::real energy) override { bias_energy += energy; }; void request_total_force(bool yesno) override { total_force_requested = yesno; }; @@ -97,7 +93,8 @@ class colvarproxy_lammps : public colvarproxy { void log(std::string const &message) override; void error(std::string const &message) override; - cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override; + cvm::rvector position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) const override; cvm::real rand_gaussian(void) override { return _random->gaussian(); }; diff --git a/src/COLVARS/colvarproxy_lammps_version.h b/src/COLVARS/colvarproxy_lammps_version.h index 4228740554..5901044b1e 100644 --- a/src/COLVARS/colvarproxy_lammps_version.h +++ b/src/COLVARS/colvarproxy_lammps_version.h @@ -1,3 +1,3 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2023-04-12" +#define COLVARPROXY_VERSION "2024-07-05" #endif diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 0b496ee71b..ecfec3e46c 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -23,235 +23,45 @@ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) + Currently maintained by: Giacomo Fiorin (NIH) ------------------------------------------------------------------------- */ #include "fix_colvars.h" +#include "inthash.h" #include "atom.h" #include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" +#include "input.h" #include "memory.h" #include "modify.h" +#include "output.h" #include "respa.h" #include "universe.h" #include "update.h" -#include -#include - -#include "colvarproxy_lammps.h" #include "colvarmodule.h" - +#include "colvarproxy.h" +#include "colvarproxy_lammps.h" +#include "colvars_memstream.h" +#include "colvarscript.h" /* struct for packed data communication of coordinates and forces. */ struct LAMMPS_NS::commdata { - int tag,type; - double x,y,z,m,q; + int tag, type; + double x, y, z, m, q; }; -inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata &cd) -{ - out << " (" << cd.tag << "/" << cd.type << ": " - << cd.x << ", " << cd.y << ", " << cd.z << ") "; - return out; -} - -/* re-usable integer hash table code with static linkage. */ - -/** hash table top level data structure */ -typedef struct inthash_t { - struct inthash_node_t **bucket; /* array of hash nodes */ - int size; /* size of the array */ - int entries; /* number of entries in table */ - int downshift; /* shift cound, used in hash function */ - int mask; /* used to select bits for hashing */ -} inthash_t; - -/** hash table node data structure */ -typedef struct inthash_node_t { - int data; /* data in hash node */ - int key; /* key for hash lookup */ - struct inthash_node_t *next; /* next node in hash chain */ -} inthash_node_t; - -#define HASH_FAIL -1 -#define HASH_LIMIT 0.5 - -/* initialize new hash table */ -static void inthash_init(inthash_t *tptr, int buckets); -/* lookup entry in hash table */ -static int inthash_lookup(void *tptr, int key); -/* insert an entry into hash table. */ -static int inthash_insert(inthash_t *tptr, int key, int data); -/* delete the hash table */ -static void inthash_destroy(inthash_t *tptr); - -/************************************************************************ - * integer hash code: - ************************************************************************/ - -/* inthash() - Hash function returns a hash number for a given key. - * tptr: Pointer to a hash table, key: The key to create a hash number for */ -static int inthash(const inthash_t *tptr, int key) { - int hashvalue; - - hashvalue = (((key*1103515249)>>tptr->downshift) & tptr->mask); - if (hashvalue < 0) { - hashvalue = 0; - } - - return hashvalue; -} - -/* - * rebuild_table_int() - Create new hash table when old one fills up. - * - * tptr: Pointer to a hash table - */ -static void rebuild_table_int(inthash_t *tptr) { - inthash_node_t **old_bucket, *old_hash, *tmp; - int old_size, h, i; - - old_bucket=tptr->bucket; - old_size=tptr->size; - - /* create a new table and rehash old buckets */ - inthash_init(tptr, old_size<<1); - for (i=0; inext; - h=inthash(tptr, tmp->key); - tmp->next=tptr->bucket[h]; - tptr->bucket[h]=tmp; - tptr->entries++; - } /* while */ - } /* for */ - - /* free memory used by old table */ - free(old_bucket); -} - -/* - * inthash_init() - Initialize a new hash table. - * - * tptr: Pointer to the hash table to initialize - * buckets: The number of initial buckets to create - */ -void inthash_init(inthash_t *tptr, int buckets) { - - /* make sure we allocate something */ - if (buckets==0) - buckets=16; - - /* initialize the table */ - tptr->entries=0; - tptr->size=2; - tptr->mask=1; - tptr->downshift=29; - - /* ensure buckets is a power of 2 */ - while (tptr->sizesize<<=1; - tptr->mask=(tptr->mask<<1)+1; - tptr->downshift--; - } /* while */ - - /* allocate memory for table */ - tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *)); -} - -/* - * inthash_lookup() - Lookup an entry in the hash table and return a pointer to - * it or HASH_FAIL if it wasn't found. - * - * tptr: Pointer to the hash table - * key: The key to lookup - */ -int inthash_lookup(void *ptr, int key) { - const inthash_t *tptr = (const inthash_t *) ptr; - int h; - inthash_node_t *node; - - - /* find the entry in the hash table */ - h=inthash(tptr, key); - for (node=tptr->bucket[h]; node!=nullptr; node=node->next) { - if (node->key == key) - break; - } - - /* return the entry if it exists, or HASH_FAIL */ - return(node ? node->data : HASH_FAIL); -} - -/* - * inthash_insert() - Insert an entry into the hash table. If the entry already - * exists return a pointer to it, otherwise return HASH_FAIL. - * - * tptr: A pointer to the hash table - * key: The key to insert into the hash table - * data: A pointer to the data to insert into the hash table - */ -int inthash_insert(inthash_t *tptr, int key, int data) { - int tmp; - inthash_node_t *node; - int h; - - /* check to see if the entry exists */ - if ((tmp=inthash_lookup(tptr, key)) != HASH_FAIL) - return(tmp); - - /* expand the table if needed */ - while (tptr->entries>=HASH_LIMIT*tptr->size) - rebuild_table_int(tptr); - - /* insert the new entry */ - h=inthash(tptr, key); - node=(struct inthash_node_t *) malloc(sizeof(inthash_node_t)); - node->data=data; - node->key=key; - node->next=tptr->bucket[h]; - tptr->bucket[h]=node; - tptr->entries++; - - return HASH_FAIL; -} - -/* - * inthash_destroy() - Delete the entire table, and all remaining entries. - * - */ -void inthash_destroy(inthash_t *tptr) { - inthash_node_t *node, *last; - int i; - - for (i=0; isize; i++) { - node = tptr->bucket[i]; - while (node != nullptr) { - last = node; - node = node->next; - free(last); - } - } - - /* free the entire array of buckets */ - if (tptr->bucket != nullptr) { - free(tptr->bucket); - memset(tptr, 0, sizeof(inthash_t)); - } -} - /***************************************************************/ using namespace LAMMPS_NS; using namespace FixConst; +using namespace IntHash_NS; // initialize static class members -int FixColvars::instances=0; +int FixColvars::instances = 0; /*************************************************************** create class and parse arguments in LAMMPS script. Syntax: @@ -285,74 +95,138 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : restart_global = 1; energy_global_flag = 1; - me = comm->me; root2root = MPI_COMM_NULL; + proxy = nullptr; + + if (strcmp(arg[3], "none") == 0) { + conf_file = nullptr; + } else { + conf_file = utils::strdup(arg[3]); + } - conf_file = utils::strdup(arg[3]); rng_seed = 1966; unwrap_flag = 1; inp_name = nullptr; out_name = nullptr; - tmp_name = nullptr; - - /* parse optional arguments */ - int iarg = 4; - while (iarg < narg) { - // we have keyword/value pairs. check if value is missing - if (iarg+1 == narg) - error->all(FLERR,"Missing argument to keyword"); - - if (0 == strcmp(arg[iarg], "input")) { - inp_name = utils::strdup(arg[iarg+1]); - } else if (0 == strcmp(arg[iarg], "output")) { - out_name = utils::strdup(arg[iarg+1]); - } else if (0 == strcmp(arg[iarg], "seed")) { - rng_seed = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - } else if (0 == strcmp(arg[iarg], "unwrap")) { - unwrap_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); - } else if (0 == strcmp(arg[iarg], "tstat")) { - tmp_name = utils::strdup(arg[iarg+1]); - } else { - error->all(FLERR,"Unknown fix colvars parameter"); - } - ++iarg; ++iarg; - } - - if (!out_name) out_name = utils::strdup("out"); + tfix_name = nullptr; /* initialize various state variables. */ - tstat_fix = nullptr; energy = 0.0; nlevels_respa = 0; init_flag = 0; num_coords = 0; comm_buf = nullptr; + taglist = nullptr; force_buf = nullptr; - proxy = nullptr; idmap = nullptr; + script_args[0] = reinterpret_cast(utils::strdup("fix_modify")); + + parse_fix_arguments(narg, arg, true); + + if (!out_name) out_name = utils::strdup("out"); + + if (comm->me == 0) { +#ifdef LAMMPS_BIGBIG + utils::logmesg(lmp, "colvars: Warning: cannot handle atom ids > 2147483647\n"); +#endif + proxy = new colvarproxy_lammps(lmp); + proxy->init(); + proxy->set_random_seed(rng_seed); + proxy->set_target_temperature(t_target); + if (conf_file) { + proxy->add_config("configfile", conf_file); + } + } + /* storage required to communicate a single coordinate or force. */ size_one = sizeof(struct commdata); } -/********************************* - * Clean up on deleting the fix. * - *********************************/ + +int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) +{ + int const iarg_start = fix_constructor ? 4 : 0; + int iarg = iarg_start; + while (iarg < narg) { + + bool is_fix_keyword = false; + + if (0 == strcmp(arg[iarg], "input")) { + inp_name = utils::strdup(arg[iarg+1]); + // input prefix is set in FixColvars::setup() + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "output")) { + out_name = utils::strdup(arg[iarg+1]); + // output prefix is set in FixColvars::setup() + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "seed")) { + rng_seed = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "unwrap")) { + unwrap_flag = utils::logical(FLERR, arg[iarg+1], false, lmp); + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "tstat")) { + tfix_name = utils::strdup(arg[iarg+1]); + if (comm->me == 0) set_thermostat_temperature(); + is_fix_keyword = true; + } + + if (is_fix_keyword) { + + // Valid LAMMPS fix keyword: raise error if it has no argument + if (iarg + 1 == narg) { + if (fix_constructor) { + error->all(FLERR, ("Missing argument to keyword \""+ + std::string(arg[iarg]) +"\"")); + } else { + // Error code consistent with Fix::modify_param() + return 0; + } + } + + } else { + + if (fix_constructor) { + error->all(FLERR, "Unrecognized fix colvars argument: please note that " + "Colvars script commands are not allowed until after the " + "fix is created"); + } else { + if (iarg > iarg_start) { + error->all(FLERR, + "Unrecognized fix colvars argument: please note that " + "you cannot combine fix colvars keywords and Colvars " + "script commands in the same line"); + } else { + // Return negative error code to try the Colvars script commands + return -1; + } + } + } + + iarg += 2; + } + + return iarg; +} + FixColvars::~FixColvars() { delete[] conf_file; delete[] inp_name; delete[] out_name; - delete[] tmp_name; + delete[] tfix_name; + delete[] script_args[0]; + memory->sfree(comm_buf); - if (proxy) { - delete proxy; - inthash_t *hashtable = (inthash_t *)idmap; - inthash_destroy(hashtable); - delete hashtable; + if (proxy) delete proxy; + + if (idmap) { + inthash_destroy(idmap); + delete idmap; } if (root2root != MPI_COMM_NULL) @@ -374,31 +248,21 @@ int FixColvars::setmask() return mask; } -/* ---------------------------------------------------------------------- */ - -// initial checks for colvars run. void FixColvars::init() { + const auto me = comm->me; if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix colvars without atom IDs"); + error->all(FLERR, "Cannot use fix colvars without atom IDs"); if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR,"Fix colvars requires an atom map, see atom_modify"); + error->all(FLERR, "Fix colvars requires an atom map, see atom_modify"); if ((me == 0) && (update->whichflag == 2)) - error->warning(FLERR,"Using fix colvars with minimization"); + error->warning(FLERR, "Using fix colvars with minimization"); - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; -} - - -/* ---------------------------------------------------------------------- */ - -void FixColvars::one_time_init() -{ - int i,tmp; if (init_flag) return; init_flag = 1; @@ -406,115 +270,202 @@ void FixColvars::one_time_init() if (universe->nworlds > 1) { // create inter root communicator int color = 1; - if (me == 0) color = 0; - MPI_Comm_split(universe->uworld,color,universe->iworld,&root2root); + if (me == 0) { + color = 0; + } + MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root); + if (me == 0) { + proxy->set_replicas_communicator(root2root); + } } +} - // create and initialize the colvars proxy - if (me == 0) { - utils::logmesg(lmp,"colvars: Creating proxy instance\n"); - -#ifdef LAMMPS_BIGBIG - utils::logmesg(lmp,"colvars: cannot handle atom ids > 2147483647\n"); -#endif - - if (inp_name) { - if (strcmp(inp_name,"NULL") == 0) { - delete[] inp_name; - inp_name = nullptr; +void FixColvars::set_thermostat_temperature() +{ + if (comm->me == 0) { + if (tfix_name) { + if (strcmp(tfix_name, "NULL") != 0) { + Fix *tstat_fix = modify->get_fix_by_id(tfix_name); + if (!tstat_fix) { + error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); + } + int tmp = 0; + double *tt = reinterpret_cast(tstat_fix->extract("t_target", tmp)); + if (tt) { + t_target = *tt; + } else { + error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); + } } } - - // try to determine thermostat target temperature - double t_target = 0.0; - if (tmp_name) { - if (strcmp(tmp_name,"NULL") == 0) { - tstat_fix = nullptr; - } else { - tstat_fix = modify->get_fix_by_id(tmp_name); - if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tmp_name); - double *tt = (double*) tstat_fix->extract("t_target", tmp); - if (tt) t_target = *tt; - else error->one(FLERR, "Fix ID {} is not a thermostat fix", tmp_name); - } - } - - proxy = new colvarproxy_lammps(lmp,inp_name,out_name,rng_seed,t_target,root2root); - proxy->init(); - proxy->add_config("configfile", conf_file); - proxy->parse_module_config(); - - num_coords = (proxy->modify_atom_positions()->size()); } +} - // send the list of all colvar atom IDs to all nodes. - // also initialize and build hashtable on master. +/* ---------------------------------------------------------------------- */ - MPI_Bcast(&num_coords, 1, MPI_INT, 0, world); - memory->create(taglist,num_coords,"colvars:taglist"); - memory->create(force_buf,3*num_coords,"colvars:force_buf"); +void FixColvars::init_taglist() +{ + int new_taglist_size = -1; + const auto me = comm->me; if (me == 0) { + + // Number of atoms requested by Colvars + num_coords = static_cast(proxy->modify_atom_positions()->size()); + + if (proxy->modified_atom_list()) { + new_taglist_size = num_coords; + proxy->reset_modified_atom_list(); + } else { + new_taglist_size = -1; + } + } + + // Broadcast number of colvar atoms; negative means no updates + MPI_Bcast(&new_taglist_size, 1, MPI_INT, 0, world); + + if (new_taglist_size < 0) { + return; + } + + num_coords = new_taglist_size; + + if (taglist) { + memory->destroy(taglist); + memory->destroy(force_buf); + } + memory->create(taglist, num_coords, "colvars:taglist"); + memory->create(force_buf, 3*num_coords, "colvars:force_buf"); + + if (me == 0) { + + // Initialize and build hashtable on MPI rank 0 + std::vector const &tl = *(proxy->get_atom_ids()); - inthash_t *hashtable=new inthash_t; - inthash_init(hashtable, num_coords); - idmap = (void *)hashtable; - for (i=0; i < num_coords; ++i) { + if (idmap) { + delete idmap; + idmap = nullptr; + } + + idmap = new inthash_t; + inthash_init(idmap, num_coords); + for (int i = 0; i < num_coords; ++i) { taglist[i] = tl[i]; - inthash_insert(hashtable, tl[i], i); + inthash_insert(idmap, tl[i], i); } } + + // Broadcast colvar atom ID list MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } -/* ---------------------------------------------------------------------- */ int FixColvars::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"configfile") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - return proxy->add_config_file(arg[1]) == COLVARS_OK ? 2 : 0; - } - return 2; - } else if (strcmp(arg[0],"config") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - std::string const conf(arg[1]); - return proxy->add_config_string(conf) == COLVARS_OK ? 2 : 0; - } - return 2; - } else if (strcmp(arg[0],"load") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - return proxy->read_state_file(arg[1]) == COLVARS_OK ? 2 : 0; - } + if (narg >= 100) { + error->one(FLERR, "Too many arguments for fix_modify command"); return 2; } + + // Parse arguments to fix colvars + int return_code = parse_fix_arguments(narg, arg, false); + + if (return_code >= 0) { + // A fix colvars argument was detected, return directly + return return_code; + } + + // Any unknown arguments will go through the Colvars scripting interface + if (comm->me == 0) { + int error_code = COLVARSCRIPT_OK; + colvarscript *script = proxy->script; + script->set_cmdline_main_cmd("fix_modify " + std::string(id)); + + for (int i = 0; i < narg; i++) { + + // Substitute LAMMPS variables + + char *new_arg = arg[i]; + int ncopy = strlen(new_arg) + 1; + int nwork = ncopy; + auto *copy = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:copy"); + auto *work = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:work"); + strncpy(copy, new_arg, ncopy); + lmp->input->substitute(copy,work,ncopy,nwork,0); + memory->sfree(work); + new_arg = copy; + + script_args[i+1] = reinterpret_cast(new_arg); + } + + // Run the command through Colvars + error_code |= script->run(narg+1, script_args); + + std::string const result = proxy->get_error_msgs() + script->str_result(); + if (result.size()) utils::logmesg(lmp, result); + + // free allocated memory + for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); + return (error_code == COLVARSCRIPT_OK) ? narg : 0; + + } else { + + // Return without error, don't block Fix::modify_params() + return narg; + } + return 0; } -/* ---------------------------------------------------------------------- */ + +void FixColvars::setup_io() +{ + if (comm->me == 0) { + proxy->set_input_prefix(std::string(inp_name ? inp_name : "")); + if (proxy->input_prefix().size() > 0) { + proxy->log("Will read input state from file \""+ + proxy->input_prefix()+".colvars.state\""); + } + + proxy->set_output_prefix(std::string(out_name ? out_name : "")); + + // Try to extract a restart prefix from a potential restart command + LAMMPS_NS::Output *outp = lmp->output; + if ((outp->restart_every_single > 0) && + (outp->restart1 != nullptr)) { + + proxy->set_default_restart_frequency(outp->restart_every_single); + proxy->set_restart_output_prefix(std::string(outp->restart1)); + + } else if ((outp->restart_every_double > 0) && + (outp->restart2a != nullptr)) { + + proxy->set_default_restart_frequency(outp->restart_every_double); + proxy->set_restart_output_prefix(std::string(outp->restart2a)); + } + } +} + void FixColvars::setup(int vflag) { const tagint * const tag = atom->tag; const int * const type = atom->type; int i,nme,tmp,ndata; - int nlocal = atom->nlocal; + const auto nlocal = atom->nlocal; + const auto me = comm->me; MPI_Status status; MPI_Request request; - one_time_init(); + if (me == 0) { + setup_io(); + proxy->parse_module_config(); + } + + init_taglist(); // determine size of comm buffer nme=0; @@ -671,23 +622,12 @@ void FixColvars::setup(int vflag) * Send coodinates and add colvar forces to atoms. */ void FixColvars::post_force(int /*vflag*/) { + const auto me = comm->me; + // some housekeeping: update status of the proxy as needed. if (me == 0) { if (proxy->want_exit()) error->one(FLERR,"Run aborted on request from colvars module.\n"); - - if (!tstat_fix) { - proxy->set_target_temperature(0.0); - } else { - int tmp; - // get thermostat target temperature from corresponding fix, - // if the fix supports extraction. - double *tt = (double *) tstat_fix->extract("t_target", tmp); - if (tt) - proxy->set_target_temperature(*tt); - else - proxy->set_target_temperature(0.0); - } } const tagint * const tag = atom->tag; @@ -873,7 +813,7 @@ void FixColvars::end_of_step() MPI_Request request; int tmp, ndata; - if (me == 0) { + if (comm->me == 0) { // store old force data std::vector &of = *(proxy->modify_atom_total_forces()); @@ -934,14 +874,18 @@ void FixColvars::end_of_step() void FixColvars::write_restart(FILE *fp) { - if (me == 0) { - std::string rest_text; - proxy->serialize_status(rest_text); - // TODO call write_output_files() - const char *cvm_state = rest_text.c_str(); - int len = strlen(cvm_state) + 1; // need to include terminating null byte. - fwrite(&len,sizeof(int),1,fp); - fwrite(cvm_state,1,len,fp); + if (comm->me == 0) { + cvm::memory_stream ms; + if (proxy->colvars->write_state(ms)) { + int len_cv_state = ms.length(); + // Will write the buffer's length twice, so that the fix can read it later, too + int len = len_cv_state + sizeof(int); + fwrite(&len, sizeof(int), 1, fp); + fwrite(&len, sizeof(int), 1, fp); + fwrite(ms.output_buffer(), 1, len_cv_state, fp); + } else { + error->all(FLERR, "Failed to write Colvars state to binary file"); + } } } @@ -949,11 +893,13 @@ void FixColvars::write_restart(FILE *fp) void FixColvars::restart(char *buf) { - one_time_init(); - - if (me == 0) { - std::string rest_text(buf); - proxy->deserialize_status(rest_text); + if (comm->me == 0) { + // Read the buffer's length, then load it into Colvars starting right past that location + int length = *(reinterpret_cast(buf)); + unsigned char *colvars_state_buffer = reinterpret_cast(buf + sizeof(int)); + if (proxy->colvars->set_input_state_buffer(length, colvars_state_buffer) != COLVARS_OK) { + error->all(FLERR, "Failed to set the Colvars input state from string buffer"); + } } } @@ -961,7 +907,7 @@ void FixColvars::restart(char *buf) void FixColvars::post_run() { - if (me == 0) { + if (comm->me == 0) { proxy->post_run(); if (lmp->citeme) { lmp->citeme->add(proxy->colvars->feature_report(1)); diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 45fe09af78..c2f8802957 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -21,7 +21,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) + Contributing author: Axel Kohlmeyer (Temple U) + Currently maintained by: Giacomo Fiorin (NIH) ------------------------------------------------------------------------- */ #ifdef FIX_CLASS @@ -35,6 +36,10 @@ FixStyle(colvars,FixColvars); #include "fix.h" +// Forward declarations +namespace IntHash_NS { +class inthash_t; +} class colvarproxy_lammps; namespace LAMMPS_NS { @@ -66,12 +71,11 @@ class FixColvars : public Fix { char *conf_file; // name of colvars config file char *inp_name; // name/prefix of colvars restart file char *out_name; // prefix string for all output files - char *tmp_name; // name of thermostat fix. + char *tfix_name; // name of thermostat fix. int rng_seed; // seed to initialize random number generator - Fix *tstat_fix; // pointer to thermostat fix + double t_target = 0.0; // thermostat target temperature double energy; // biasing energy of the fix - int me; // my MPI rank in this "world". int num_coords; // total number of atoms controlled by this fix tagint *taglist; // list of all atom IDs referenced by colvars. @@ -80,8 +84,10 @@ class FixColvars : public Fix { struct commdata *comm_buf; // communication buffer double *force_buf; // communication buffer - void *idmap; // hash for mapping atom indices to consistent order. - int *rev_idmap; // list of the hash keys for reverse mapping. + /// Arguments passed from fix_modify to the Colvars script interface + unsigned char *script_args[100]; + + IntHash_NS::inthash_t *idmap; // hash for mapping atom indices to consistent order. int nlevels_respa; // flag to determine respa levels. int store_forces; // flag to determine whether to store total forces @@ -90,7 +96,20 @@ class FixColvars : public Fix { static int instances; // count fix instances, since colvars currently // only supports one instance at a time MPI_Comm root2root; // inter-root communicator for multi-replica support - void one_time_init(); // one time initialization + + void init_taglist(); // initialize list of atom tags and hash table + + /// Share with Colvars the thermostat fix named by tfix_name + void set_thermostat_temperature(); + + /// Tell Colvars where to get its state from and where to save it + void setup_io(); + + /// Parse LAMMPS-specific arguments to either fix or fix_modify + /// \param narg Number of arguments + /// \param arg Array of strings + /// \param fix_constructor If false, try Colvars commands if LAMMPS ones fail + int parse_fix_arguments(int narg, char **arg, bool fix_constructor = true); }; } // namespace LAMMPS_NS diff --git a/src/COLVARS/inthash.cpp b/src/COLVARS/inthash.cpp new file mode 100644 index 0000000000..0ae349f839 --- /dev/null +++ b/src/COLVARS/inthash.cpp @@ -0,0 +1,169 @@ +// clang-format off +// -*- c++ -*- + +#include +#include +#include + +#include "inthash.h" + + +namespace IntHash_NS { + +/************************************************************************ + * integer hash code: + ************************************************************************/ + +/* inthash() - Hash function returns a hash number for a given key. + * tptr: Pointer to a hash table, key: The key to create a hash number for */ +int inthash(const inthash_t *tptr, int key) { + int hashvalue; + + hashvalue = (((key*1103515249)>>tptr->downshift) & tptr->mask); + if (hashvalue < 0) { + hashvalue = 0; + } + + return hashvalue; +} + +/* + * rebuild_table_int() - Create new hash table when old one fills up. + * + * tptr: Pointer to a hash table + */ +void rebuild_table_int(inthash_t *tptr) { + inthash_node_t **old_bucket, *old_hash, *tmp; + int old_size, h, i; + + old_bucket=tptr->bucket; + old_size=tptr->size; + + /* create a new table and rehash old buckets */ + inthash_init(tptr, old_size<<1); + for (i=0; inext; + h=inthash(tptr, tmp->key); + tmp->next=tptr->bucket[h]; + tptr->bucket[h]=tmp; + tptr->entries++; + } /* while */ + } /* for */ + + /* free memory used by old table */ + free(old_bucket); +} + +/* + * inthash_init() - Initialize a new hash table. + * + * tptr: Pointer to the hash table to initialize + * buckets: The number of initial buckets to create + */ +void inthash_init(inthash_t *tptr, int buckets) { + + /* make sure we allocate something */ + if (buckets==0) + buckets=16; + + /* initialize the table */ + tptr->entries=0; + tptr->size=2; + tptr->mask=1; + tptr->downshift=29; + + /* ensure buckets is a power of 2 */ + while (tptr->sizesize<<=1; + tptr->mask=(tptr->mask<<1)+1; + tptr->downshift--; + } /* while */ + + /* allocate memory for table */ + tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *)); +} + +/* + * inthash_lookup() - Lookup an entry in the hash table and return a pointer to + * it or HASH_FAIL if it wasn't found. + * + * tptr: Pointer to the hash table + * key: The key to lookup + */ +int inthash_lookup(inthash_t *tptr, int key) { + int h; + inthash_node_t *node; + + + /* find the entry in the hash table */ + h=inthash(tptr, key); + for (node=tptr->bucket[h]; node!=nullptr; node=node->next) { + if (node->key == key) + break; + } + + /* return the entry if it exists, or HASH_FAIL */ + return(node ? node->data : HASH_FAIL); +} + +/* + * inthash_insert() - Insert an entry into the hash table. If the entry already + * exists return a pointer to it, otherwise return HASH_FAIL. + * + * tptr: A pointer to the hash table + * key: The key to insert into the hash table + * data: A pointer to the data to insert into the hash table + */ +int inthash_insert(inthash_t *tptr, int key, int data) { + int tmp; + inthash_node_t *node; + int h; + + /* check to see if the entry exists */ + if ((tmp=inthash_lookup(tptr, key)) != HASH_FAIL) + return(tmp); + + /* expand the table if needed */ + while (tptr->entries>=HASH_LIMIT*tptr->size) + rebuild_table_int(tptr); + + /* insert the new entry */ + h=inthash(tptr, key); + node=(struct inthash_node_t *) malloc(sizeof(inthash_node_t)); + node->data=data; + node->key=key; + node->next=tptr->bucket[h]; + tptr->bucket[h]=node; + tptr->entries++; + + return HASH_FAIL; +} + +/* + * inthash_destroy() - Delete the entire table, and all remaining entries. + * + */ +void inthash_destroy(inthash_t *tptr) { + inthash_node_t *node, *last; + int i; + + for (i=0; isize; i++) { + node = tptr->bucket[i]; + while (node != nullptr) { + last = node; + node = node->next; + free(last); + } + } + + /* free the entire array of buckets */ + if (tptr->bucket != nullptr) { + free(tptr->bucket); + memset(tptr, 0, sizeof(inthash_t)); + } +} + +} diff --git a/src/COLVARS/inthash.h b/src/COLVARS/inthash.h new file mode 100644 index 0000000000..6427f0acd9 --- /dev/null +++ b/src/COLVARS/inthash.h @@ -0,0 +1,38 @@ +#ifndef INTHASH_H +#define INTHASH_H + +namespace IntHash_NS { + + /* re-usable integer hash table code. */ + + /** hash table top level data structure */ + typedef struct inthash_t { + struct inthash_node_t **bucket; /* array of hash nodes */ + int size; /* size of the array */ + int entries; /* number of entries in table */ + int downshift; /* shift cound, used in hash function */ + int mask; /* used to select bits for hashing */ + } inthash_t; + + /** hash table node data structure */ + typedef struct inthash_node_t { + int data; /* data in hash node */ + int key; /* key for hash lookup */ + struct inthash_node_t *next; /* next node in hash chain */ + } inthash_node_t; + +#define HASH_FAIL -1 +#define HASH_LIMIT 0.5 + + /* initialize new hash table */ + void inthash_init(inthash_t *tptr, int buckets); + /* lookup entry in hash table */ + int inthash_lookup(inthash_t *tptr, int key); + /* insert an entry into hash table. */ + int inthash_insert(inthash_t *tptr, int key, int data); + /* delete the hash table */ + void inthash_destroy(inthash_t *tptr); + +} // namespace IntHash_NS + +#endif diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index d4fb01a3e6..e6d8d9534b 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -106,7 +106,7 @@ void DumpAtomGZ::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -115,7 +115,7 @@ void DumpAtomGZ::write_header(bigint ndump) void DumpAtomGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -133,7 +133,7 @@ void DumpAtomGZ::write_data(int n, double *mybuf) static_cast(mybuf[m + 1]), mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump atom/gz output"); } diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index a1a098eb19..55800a82b6 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -112,7 +112,7 @@ void DumpAtomZstd::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -121,7 +121,7 @@ void DumpAtomZstd::write_header(bigint ndump) void DumpAtomZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -139,7 +139,7 @@ void DumpAtomZstd::write_data(int n, double *mybuf) static_cast(mybuf[m + 1]), mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump atom/gz output"); } diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index e4d5ae76cc..04b75a98b7 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -111,7 +111,7 @@ void DumpCFGGZ::write_header(bigint n) header += fmt::format("entry_count = {}\n", nfield - 2); for (int i = 0; i < nfield - 5; i++) header += fmt::format("auxiliary[{}] = {}\n", i, auxname[i]); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } /* ---------------------------------------------------------------------- */ @@ -119,7 +119,7 @@ void DumpCFGGZ::write_header(bigint n) void DumpCFGGZ::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -143,13 +143,13 @@ void DumpCFGGZ::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } else if (unwrapflag == 1) { int m = 0; @@ -174,13 +174,13 @@ void DumpCFGGZ::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index c52f9e0942..62d6c6bf4b 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -119,7 +119,7 @@ void DumpCFGZstd::write_header(bigint n) header += fmt::format("entry_count = {}\n", nfield - 2); for (int i = 0; i < nfield - 5; i++) header += fmt::format("auxiliary[{}] = {}\n", i, auxname[i]); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } /* ---------------------------------------------------------------------- */ @@ -127,7 +127,7 @@ void DumpCFGZstd::write_header(bigint n) void DumpCFGZstd::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -151,13 +151,13 @@ void DumpCFGZstd::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } else if (unwrapflag == 1) { int m = 0; @@ -182,13 +182,13 @@ void DumpCFGZstd::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index 3ff0124b24..35515d3f47 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -104,7 +104,7 @@ void DumpCustomGZ::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -113,7 +113,7 @@ void DumpCustomGZ::write_header(bigint ndump) void DumpCustomGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -132,13 +132,13 @@ void DumpCustomGZ::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump custom/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index 10d6d3e440..a2c4ae448c 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -122,7 +122,7 @@ void DumpCustomZstd::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -131,7 +131,7 @@ void DumpCustomZstd::write_header(bigint ndump) void DumpCustomZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -150,13 +150,13 @@ void DumpCustomZstd::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump custom/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index b39f6bc7ac..0a00c750fa 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -104,7 +104,7 @@ void DumpLocalGZ::write_header(bigint ndump) } header += fmt::format("ITEM: {} {}\n", label, columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -113,7 +113,7 @@ void DumpLocalGZ::write_header(bigint ndump) void DumpLocalGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, sizeof(char) * n); + (void) writer.write(mybuf, sizeof(char) * n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -132,13 +132,13 @@ void DumpLocalGZ::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump local/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index cb805750e1..66e9df03f8 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -112,7 +112,7 @@ void DumpLocalZstd::write_header(bigint ndump) } header += fmt::format("ITEM: {} {}\n", label, columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -121,7 +121,7 @@ void DumpLocalZstd::write_header(bigint ndump) void DumpLocalZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, sizeof(char) * n); + (void) writer.write(mybuf, sizeof(char) * n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -140,13 +140,13 @@ void DumpLocalZstd::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump local/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index f4d4361de4..9d70e39409 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -84,7 +84,7 @@ void DumpXYZGZ::write_header(bigint ndump) auto header = fmt::format("{}\n Atoms. Timestep: {}", ndump, update->ntimestep); if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time()); header += "\n"; - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -93,7 +93,7 @@ void DumpXYZGZ::write_header(bigint ndump) void DumpXYZGZ::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -103,7 +103,7 @@ void DumpXYZGZ::write_data(int n, double *mybuf) snprintf(vbuffer, VBUFFER_SIZE, format, typenames[static_cast(mybuf[m + 1])], mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump xyz/gz output"); } diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index 976979675a..b51b292839 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -92,7 +92,7 @@ void DumpXYZZstd::write_header(bigint ndump) auto header = fmt::format("{}\n Atoms. Timestep: {}", ndump, update->ntimestep); if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time()); header += "\n"; - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -101,7 +101,7 @@ void DumpXYZZstd::write_header(bigint ndump) void DumpXYZZstd::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -111,7 +111,7 @@ void DumpXYZZstd::write_data(int n, double *mybuf) snprintf(vbuffer, VBUFFER_SIZE, format, typenames[static_cast(mybuf[m + 1])], mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump xyz/gz output"); } diff --git a/src/EXTRA-COMMAND/geturl.cpp b/src/EXTRA-COMMAND/geturl.cpp new file mode 100644 index 0000000000..64cf622984 --- /dev/null +++ b/src/EXTRA-COMMAND/geturl.cpp @@ -0,0 +1,119 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Axel Kohlmeyer (Temple U), +------------------------------------------------------------------------- */ + +#include "geturl.h" + +#include "comm.h" +#include "error.h" + +#if defined(LAMMPS_CURL) +#include +#endif + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +void GetURL::command(int narg, char **arg) +{ +#if !defined(LAMMPS_CURL) + error->all(FLERR, "LAMMPS has not been compiled with libcurl support"); +#else + if (narg < 1) utils::missing_cmd_args(FLERR, "geturl", error); + int verify = 1; + int overwrite = 1; + int verbose = 0; + + // process arguments + + std::string url = arg[0]; + + // sanity check + + if ((url.find(':') == std::string::npos) || (url.find('/') == std::string::npos)) + error->all(FLERR, "URL '{}' is not a supported URL", url); + + std::string output = url.substr(url.find_last_of('/') + 1); + if (output.empty()) error->all(FLERR, "URL '{}' must end in a file string", url); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "output") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl output", error); + output = arg[iarg + 1]; + ++iarg; + } else if (strcmp(arg[iarg], "overwrite") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl overwrite", error); + overwrite = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else if (strcmp(arg[iarg], "verify") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verify", error); + verify = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else if (strcmp(arg[iarg], "verbose") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verbose", error); + verbose = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else { + error->all(FLERR, "Unknown geturl keyword: {}", arg[iarg]); + } + ++iarg; + } + + // only download files from rank 0 + + if (comm->me != 0) return; + + if (!overwrite && platform::file_is_readable(output)) return; + + // open output file for writing + + FILE *out = fopen(output.c_str(), "wb"); + if (!out) + error->all(FLERR, "Cannot open output file {} for writing: {}", output, utils::getsyserror()); + + // initialize curl and perform download + + CURL *curl; + curl_global_init(CURL_GLOBAL_DEFAULT); + curl = curl_easy_init(); + if (curl) { + (void) curl_easy_setopt(curl, CURLOPT_URL, url.c_str()); + (void) curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); + (void) curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); + (void) curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); + if (verbose && screen) { + (void) curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); + (void) curl_easy_setopt(curl, CURLOPT_STDERR, (void *) screen); + } + if (!verify) { + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); + } + auto res = curl_easy_perform(curl); + if (res != CURLE_OK) { + long response = 0L; + curl_easy_getinfo(curl, CURLINFO_RESPONSE_CODE, &response); + error->one(FLERR, "Download of {} failed with: {} {}", output, curl_easy_strerror(res), + response); + } + curl_easy_cleanup(curl); + } + curl_global_cleanup(); + fclose(out); +#endif +} diff --git a/src/EXTRA-COMMAND/geturl.h b/src/EXTRA-COMMAND/geturl.h new file mode 100644 index 0000000000..2f4cf8ccb3 --- /dev/null +++ b/src/EXTRA-COMMAND/geturl.h @@ -0,0 +1,34 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS +// clang-format off +CommandStyle(geturl,GetURL); +// clang-format on +#else + +#ifndef LMP_GETURL_H +#define LMP_GETURL_H + +#include "command.h" + +namespace LAMMPS_NS { + +class GetURL : public Command { + public: + GetURL(class LAMMPS *lmp) : Command(lmp) {}; + void command(int, char **) override; +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index e16cf9db45..81641473ca 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,10 +36,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeBasalAtom::ComputeBasalAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeBasalAtom::ComputeBasalAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg != 3) error->all(FLERR,"Illegal compute basal/atom command"); + if (narg != 3) error->all(FLERR, "Illegal compute basal/atom command"); peratom_flag = 1; size_peratom_cols = 3; @@ -74,7 +72,7 @@ void ComputeBasalAtom::init() neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); if ((modify->get_compute_by_style("basal/atom").size() > 1) && (comm->me == 0)) - error->warning(FLERR,"More than one compute basal/atom"); + error->warning(FLERR, "More than one compute basal/atom"); } /* ---------------------------------------------------------------------- */ @@ -88,16 +86,16 @@ void ComputeBasalAtom::init_list(int /*id*/, NeighList *ptr) void ComputeBasalAtom::compute_peratom() { - int i,j,ii,jj,k,n,inum,jnum; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq,var5,var6,var7; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, k, n, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, var5, var6, var7; + int *ilist, *jlist, *numneigh, **firstneigh; int chi[8]; int value; int count; int k2[3]; int j1[3]; - double x4[3],y4[3],z4[3],x5[3],y5[3],z5[3],x6[3],y6[3],z6[3]; - double x7[3],y7[3],z7[3]; + double x4[3], y4[3], z4[3], x5[3], y5[3], z5[3], x6[3], y6[3], z6[3]; + double x7[3], y7[3], z7[3]; invoked_peratom = update->ntimestep; @@ -106,7 +104,7 @@ void ComputeBasalAtom::compute_peratom() if (atom->nmax > nmax) { memory->destroy(BPV); nmax = atom->nmax; - memory->create(BPV,nmax,3,"basal/atom:basal"); + memory->create(BPV, nmax, 3, "basal/atom:basal"); array_atom = BPV; } @@ -143,10 +141,10 @@ void ComputeBasalAtom::compute_peratom() memory->destroy(nearest_n0); memory->destroy(nearest_n1); maxneigh = jnum; - memory->create(distsq,maxneigh,"compute/basal/atom:distsq"); - memory->create(nearest,maxneigh,"compute/basal/atom:nearest"); - memory->create(nearest_n0,maxneigh,"compute/basal/atom:nearest_n0"); - memory->create(nearest_n1,maxneigh,"compute/basal/atom:nearest_n1"); + memory->create(distsq, maxneigh, "compute/basal/atom:distsq"); + memory->create(nearest, maxneigh, "compute/basal/atom:nearest"); + memory->create(nearest_n0, maxneigh, "compute/basal/atom:nearest_n0"); + memory->create(nearest_n1, maxneigh, "compute/basal/atom:nearest_n1"); } // neighbor selection is identical to ackland/atom algorithm @@ -162,7 +160,7 @@ void ComputeBasalAtom::compute_peratom() delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { distsq[n] = rsq; nearest[n++] = j; @@ -171,7 +169,7 @@ void ComputeBasalAtom::compute_peratom() // Select 6 nearest neighbors - select2(6,n,distsq,nearest); + select2(6, n, distsq, nearest); // Mean squared separation @@ -182,248 +180,258 @@ void ComputeBasalAtom::compute_peratom() // n0 near neighbors with: distsq<1.45*r0_sq // n1 near neighbors with: distsq<1.55*r0_sq - double n0_dist_sq = 1.45*r0_sq, - n1_dist_sq = 1.55*r0_sq; + double n0_dist_sq = 1.45 * r0_sq, n1_dist_sq = 1.55 * r0_sq; int n0 = 0, n1 = 0; for (j = 0; j < n; j++) { - if (distsq[j] < n1_dist_sq) { - nearest_n1[n1++] = nearest[j]; - if (distsq[j] < n0_dist_sq) { - nearest_n0[n0++] = nearest[j]; - } - } + if (distsq[j] < n1_dist_sq) { + nearest_n1[n1++] = nearest[j]; + if (distsq[j] < n0_dist_sq) nearest_n0[n0++] = nearest[j]; + } } // Evaluate all angles <(r_ij,rik) forall n0 particles with: distsq<1.45*r0_sq double bond_angle; double norm_j, norm_k; chi[0] = chi[1] = chi[2] = chi[3] = chi[4] = chi[5] = chi[6] = chi[7] = 0; - double x_ij, y_ij, z_ij, x_ik, y_ik, z_ik, xmean5, ymean5, zmean5, - xmean6, ymean6, zmean6, xmean7, ymean7, zmean7; + double x_ij, y_ij, z_ij, x_ik, y_ik, z_ik, xmean5, ymean5, zmean5, xmean6, ymean6, zmean6, + xmean7, ymean7, zmean7; auto x3 = new double[n0]; auto y3 = new double[n0]; auto z3 = new double[n0]; for (j = 0; j < n0; j++) { - x_ij = x[i][0]-x[nearest_n0[j]][0]; - y_ij = x[i][1]-x[nearest_n0[j]][1]; - z_ij = x[i][2]-x[nearest_n0[j]][2]; - norm_j = sqrt (x_ij*x_ij + y_ij*y_ij + z_ij*z_ij); - if (norm_j <= 0.) {continue;} - for (k = j+1; k < n0; k++) { - x_ik = x[i][0]-x[nearest_n0[k]][0]; - y_ik = x[i][1]-x[nearest_n0[k]][1]; - z_ik = x[i][2]-x[nearest_n0[k]][2]; - norm_k = sqrt (x_ik*x_ik + y_ik*y_ik + z_ik*z_ik); - if (norm_k <= 0.) {continue;} - bond_angle = (x_ij*x_ik + y_ij*y_ik + z_ij*z_ik) / (norm_j*norm_k); + x_ij = x[i][0] - x[nearest_n0[j]][0]; + y_ij = x[i][1] - x[nearest_n0[j]][1]; + z_ij = x[i][2] - x[nearest_n0[j]][2]; + norm_j = sqrt(x_ij * x_ij + y_ij * y_ij + z_ij * z_ij); + if (norm_j <= 0.0) continue; + for (k = j + 1; k < n0; k++) { + x_ik = x[i][0] - x[nearest_n0[k]][0]; + y_ik = x[i][1] - x[nearest_n0[k]][1]; + z_ik = x[i][2] - x[nearest_n0[k]][2]; + norm_k = sqrt(x_ik * x_ik + y_ik * y_ik + z_ik * z_ik); + if (norm_k <= 0.) { continue; } + bond_angle = (x_ij * x_ik + y_ij * y_ik + z_ij * z_ik) / (norm_j * norm_k); //find all bond angles that are about 180 degrees if (-1. <= bond_angle && bond_angle < -0.945) { - x3[chi[0]] = x_ik - x_ij; - y3[chi[0]] = y_ik - y_ij; - z3[chi[0]] = z_ik - z_ij; - chi[0]++; + x3[chi[0]] = x_ik - x_ij; + y3[chi[0]] = y_ik - y_ij; + z3[chi[0]] = z_ik - z_ij; + chi[0]++; } } } // for atoms that have 2 or 3 ~180 bond angles: if (2 == chi[0] || 3 == chi[0]) { - count = value = 0; - if (chi[0] == 2) { - k2[0] = 0; - j1[0] = 1; - } - else { - k2[0] = 0; - k2[1] = 0; - k2[2] = 1; - j1[0]=1; - j1[1]=2; - j1[2]=2; - } - xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0.0; - for (j = 0; j < chi[0]; j++) { - for (k = j+1; k < chi[0]; k++) { - //get cross products - x4[count] = y3[j1[count]]*z3[k2[count]]-y3[k2[count]]*z3[j1[count]]; - y4[count] = z3[j1[count]]*x3[k2[count]]-z3[k2[count]]*x3[j1[count]]; - z4[count] = x3[j1[count]]*y3[k2[count]]-x3[k2[count]]*y3[j1[count]]; - //get all sign combinations of cross products - x5[count] = x4[count]*copysign(1.0,x4[count]); - y5[count] = y4[count]*copysign(1.0,x4[count]); - z5[count] = z4[count]*copysign(1.0,x4[count]); - x6[count] = x4[count]*copysign(1.0,y4[count]); - y6[count] = y4[count]*copysign(1.0,y4[count]); - z6[count] = z4[count]*copysign(1.0,y4[count]); - x7[count] = x4[count]*copysign(1.0,z4[count]); - y7[count] = y4[count]*copysign(1.0,z4[count]); - z7[count] = z4[count]*copysign(1.0,z4[count]); - //get average cross products - xmean5 += x5[count]; - ymean5 += y5[count]; - zmean5 += z5[count]; - xmean6 += x6[count]; - ymean6 += y6[count]; - zmean6 += z6[count]; - xmean7 += x7[count]; - ymean7 += y7[count]; - zmean6 += z7[count]; - count++; - } - } - if (count > 0) { - xmean5 /= count; - xmean6 /= count; - xmean7 /= count; - ymean5 /= count; - ymean6 /= count; - ymean7 /= count; - zmean5 /= count; - zmean6 /= count; - zmean7 /= count; - } - var5 = var6 = var7 = 0.0; - //find standard deviations - for (j=0;j 3) { - double x44[3], y44[3], z44[3], S0; - int l, m; - count = value = 0; - S0 = 100000; + count = 0; + if (chi[0] == 2) { + k2[0] = 0; + j1[0] = 1; + } else { k2[0] = 0; k2[1] = 0; k2[2] = 1; - j1[0]=1; - j1[1]=2; - j1[2]=2; - //algorithm is as above, but now all combinations of three 180 degree angles are compared, and the combination with minimum standard deviation is chosen - for (j=0; j= chi[0] || l >= chi[0]) continue; - //get unique combination of three neighbor vectors - x4[0] = x3[j]; - x4[1] = x3[k]; - x4[2] = x3[l]; - y4[0] = y3[j]; - y4[1] = y3[k]; - y4[2] = y3[l]; - z4[0] = z3[j]; - z4[1] = z3[k]; - z4[2] = z3[l]; - xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0; - for (m=0;m<3;m++) { - //get cross products - x44[m] = y4[j1[m]]*z4[k2[m]]-y4[k2[m]]*z4[j1[m]]; - y44[m] = z4[j1[m]]*x4[k2[m]]-z4[k2[m]]*x4[j1[m]]; - z44[m] = x4[j1[m]]*y4[k2[m]]-x4[k2[m]]*y4[j1[m]]; - x5[m] = x44[m]*copysign(1.0,x44[m]); - y5[m] = y44[m]*copysign(1.0,x44[m]); - z5[m] = z44[m]*copysign(1.0,x44[m]); - x6[m] = x44[m]*copysign(1.0,y44[m]); - y6[m] = y44[m]*copysign(1.0,y44[m]); - z6[m] = z44[m]*copysign(1.0,y44[m]); - x7[m] = x44[m]*copysign(1.0,z44[m]); - y7[m] = y44[m]*copysign(1.0,z44[m]); - z7[m] = z44[m]*copysign(1.0,z44[m]); - //get average cross products - xmean5 = xmean5 + x5[m]; - ymean5 = ymean5 + y5[m]; - zmean5 = zmean5 + z5[m]; - xmean6 = xmean6 + x6[m]; - ymean6 = ymean6 + y6[m]; - zmean6 = zmean6 + z6[m]; - xmean7 = xmean7 + x7[m]; - ymean7 = ymean7 + y7[m]; - zmean6 = zmean6 + z7[m]; - } - xmean5 = xmean5/3; - xmean6 = xmean6/3; - xmean7 = xmean7/3; - ymean5 = ymean5/3; - ymean6 = ymean6/3; - ymean7 = ymean7/3; - zmean5 = zmean5/3; - zmean6 = zmean6/3; - zmean7 = zmean7/3; - var5 = var6 = var7 = 0; - //get standard deviations - for (m=0;m<3;m++) { - var5 = var5 + x5[m]*x5[m]-2*x5[m]*xmean5+xmean5*xmean5+y5[m]*y5[m]-2*y5[m]*ymean5+ymean5*ymean5+z5[m]*z5[m]-2*z5[m]*zmean5+zmean5*zmean5; - var6 = var6 + x6[m]*x6[m]-2*x6[m]*xmean6+xmean6*xmean6+y6[m]*y6[m]-2*y6[m]*ymean6+ymean6*ymean6+z6[m]*z6[m]-2*z6[m]*zmean6+zmean6*zmean6; - var7 = var7 + x7[m]*x7[m]-2*x7[m]*xmean7+xmean7*xmean7+y7[m]*y7[m]-2*y7[m]*ymean7+ymean7*ymean7+z7[m]*z7[m]-2*z7[m]*zmean7+zmean7*zmean7; - } - //choose minimum standard deviation - if (var5 < S0) { - S0 = var5; - BPV[i][0] = (x5[0]+x5[1]+x5[2])/3; - BPV[i][1] = (y5[0]+y5[1]+x5[2])/3; - BPV[i][2] = (z5[0]+z5[1]+z5[2])/3; - } - if (var6 < S0) { - S0 = var6; - BPV[i][0] = (x6[0]+x6[1]+x6[2])/3; - BPV[i][1] = (y6[0]+y6[1]+x6[2])/3; - BPV[i][2] = (z6[0]+z6[1]+z6[2])/3; - } - if (var7 < S0) { - S0 = var7; - BPV[i][0] = (x7[0]+x7[1]+x7[2])/3; - BPV[i][1] = (y7[0]+y7[1]+x7[2])/3; - BPV[i][2] = (z7[0]+z7[1]+z7[2])/3; - } - } - } + j1[0] = 1; + j1[1] = 2; + j1[2] = 2; + } + xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0.0; + for (j = 0; j < chi[0]; j++) { + for (k = j + 1; k < chi[0]; k++) { + //get cross products + x4[count] = y3[j1[count]] * z3[k2[count]] - y3[k2[count]] * z3[j1[count]]; + y4[count] = z3[j1[count]] * x3[k2[count]] - z3[k2[count]] * x3[j1[count]]; + z4[count] = x3[j1[count]] * y3[k2[count]] - x3[k2[count]] * y3[j1[count]]; + //get all sign combinations of cross products + x5[count] = x4[count] * copysign(1.0, x4[count]); + y5[count] = y4[count] * copysign(1.0, x4[count]); + z5[count] = z4[count] * copysign(1.0, x4[count]); + x6[count] = x4[count] * copysign(1.0, y4[count]); + y6[count] = y4[count] * copysign(1.0, y4[count]); + z6[count] = z4[count] * copysign(1.0, y4[count]); + x7[count] = x4[count] * copysign(1.0, z4[count]); + y7[count] = y4[count] * copysign(1.0, z4[count]); + z7[count] = z4[count] * copysign(1.0, z4[count]); + //get average cross products + xmean5 += x5[count]; + ymean5 += y5[count]; + zmean5 += z5[count]; + xmean6 += x6[count]; + ymean6 += y6[count]; + zmean6 += z6[count]; + xmean7 += x7[count]; + ymean7 += y7[count]; + zmean6 += z7[count]; + count++; } - //if there are less than two ~180 degree bond angles, the algorithm returns null - } else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; + } + if (count > 0) { + xmean5 /= count; + xmean6 /= count; + xmean7 /= count; + ymean5 /= count; + ymean6 /= count; + ymean7 /= count; + zmean5 /= count; + zmean6 /= count; + zmean7 /= count; + } + var5 = var6 = var7 = 0.0; + //find standard deviations + for (j = 0; j < count; j++) { + var5 = var5 + x5[j] * x5[j] - 2 * x5[j] * xmean5 + xmean5 * xmean5 + y5[j] * y5[j] - + 2 * y5[j] * ymean5 + ymean5 * ymean5 + z5[j] * z5[j] - 2 * z5[j] * zmean5 + + zmean5 * zmean5; + var6 = var6 + x6[j] * x6[j] - 2 * x6[j] * xmean6 + xmean6 * xmean6 + y6[j] * y6[j] - + 2 * y6[j] * ymean6 + ymean6 * ymean6 + z6[j] * z6[j] - 2 * z6[j] * zmean6 + + zmean6 * zmean6; + var7 = var7 + x7[j] * x7[j] - 2 * x7[j] * xmean7 + xmean7 * xmean7 + y7[j] * y7[j] - + 2 * y7[j] * ymean7 + ymean7 * ymean7 + z7[j] * z7[j] - 2 * z7[j] * zmean7 + + zmean7 * zmean7; + } + //select sign combination with minimum standard deviation + if (var5 < var6) { + if (var5 < var7) + value = 0; + else + value = 2; + } else if (var6 < var7) { + value = 1; + } else + value = 2; + //BPV is average of cross products of all neighbor vectors which are part of 180 degree angles + BPV[i][0] = 0; + BPV[i][1] = 0; + BPV[i][2] = 0; + for (k = 0; k < count; k++) { + if (value == 0) { + BPV[i][0] = BPV[i][0] + x5[k]; + BPV[i][1] = BPV[i][1] + y5[k]; + BPV[i][2] = BPV[i][2] + z5[k]; + } else if (value == 1) { + BPV[i][0] = BPV[i][0] + x6[k]; + BPV[i][1] = BPV[i][1] + y6[k]; + BPV[i][2] = BPV[i][2] + z6[k]; + } else { + BPV[i][0] = BPV[i][0] + x7[k]; + BPV[i][1] = BPV[i][1] + y7[k]; + BPV[i][2] = BPV[i][2] + z7[k]; + } + } + } + //for atoms with more than three 180 degree bond angles: + else if (chi[0] > 3) { + double x44[3], y44[3], z44[3], S0; + int l, m; + count = 0; + S0 = 100000; + k2[0] = 0; + k2[1] = 0; + k2[2] = 1; + j1[0] = 1; + j1[1] = 2; + j1[2] = 2; + //algorithm is as above, but now all combinations of three 180 degree angles are compared, and the combination with minimum standard deviation is chosen + for (j = 0; j < chi[0]; j++) { + for (k = j + 1; k < chi[0]; k++) { + for (l = k + 1; l < chi[0]; l++) { + if (k >= chi[0] || l >= chi[0]) continue; + //get unique combination of three neighbor vectors + x4[0] = x3[j]; + x4[1] = x3[k]; + x4[2] = x3[l]; + y4[0] = y3[j]; + y4[1] = y3[k]; + y4[2] = y3[l]; + z4[0] = z3[j]; + z4[1] = z3[k]; + z4[2] = z3[l]; + xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0; + for (m = 0; m < 3; m++) { + //get cross products + x44[m] = y4[j1[m]] * z4[k2[m]] - y4[k2[m]] * z4[j1[m]]; + y44[m] = z4[j1[m]] * x4[k2[m]] - z4[k2[m]] * x4[j1[m]]; + z44[m] = x4[j1[m]] * y4[k2[m]] - x4[k2[m]] * y4[j1[m]]; + x5[m] = x44[m] * copysign(1.0, x44[m]); + y5[m] = y44[m] * copysign(1.0, x44[m]); + z5[m] = z44[m] * copysign(1.0, x44[m]); + x6[m] = x44[m] * copysign(1.0, y44[m]); + y6[m] = y44[m] * copysign(1.0, y44[m]); + z6[m] = z44[m] * copysign(1.0, y44[m]); + x7[m] = x44[m] * copysign(1.0, z44[m]); + y7[m] = y44[m] * copysign(1.0, z44[m]); + z7[m] = z44[m] * copysign(1.0, z44[m]); + //get average cross products + xmean5 = xmean5 + x5[m]; + ymean5 = ymean5 + y5[m]; + zmean5 = zmean5 + z5[m]; + xmean6 = xmean6 + x6[m]; + ymean6 = ymean6 + y6[m]; + zmean6 = zmean6 + z6[m]; + xmean7 = xmean7 + x7[m]; + ymean7 = ymean7 + y7[m]; + zmean6 = zmean6 + z7[m]; + } + xmean5 = xmean5 / 3; + xmean6 = xmean6 / 3; + xmean7 = xmean7 / 3; + ymean5 = ymean5 / 3; + ymean6 = ymean6 / 3; + ymean7 = ymean7 / 3; + zmean5 = zmean5 / 3; + zmean6 = zmean6 / 3; + zmean7 = zmean7 / 3; + var5 = var6 = var7 = 0; + //get standard deviations + for (m = 0; m < 3; m++) { + var5 = var5 + x5[m] * x5[m] - 2 * x5[m] * xmean5 + xmean5 * xmean5 + y5[m] * y5[m] - + 2 * y5[m] * ymean5 + ymean5 * ymean5 + z5[m] * z5[m] - 2 * z5[m] * zmean5 + + zmean5 * zmean5; + var6 = var6 + x6[m] * x6[m] - 2 * x6[m] * xmean6 + xmean6 * xmean6 + y6[m] * y6[m] - + 2 * y6[m] * ymean6 + ymean6 * ymean6 + z6[m] * z6[m] - 2 * z6[m] * zmean6 + + zmean6 * zmean6; + var7 = var7 + x7[m] * x7[m] - 2 * x7[m] * xmean7 + xmean7 * xmean7 + y7[m] * y7[m] - + 2 * y7[m] * ymean7 + ymean7 * ymean7 + z7[m] * z7[m] - 2 * z7[m] * zmean7 + + zmean7 * zmean7; + } + //choose minimum standard deviation + if (var5 < S0) { + S0 = var5; + BPV[i][0] = (x5[0] + x5[1] + x5[2]) / 3; + BPV[i][1] = (y5[0] + y5[1] + x5[2]) / 3; + BPV[i][2] = (z5[0] + z5[1] + z5[2]) / 3; + } + if (var6 < S0) { + S0 = var6; + BPV[i][0] = (x6[0] + x6[1] + x6[2]) / 3; + BPV[i][1] = (y6[0] + y6[1] + x6[2]) / 3; + BPV[i][2] = (z6[0] + z6[1] + z6[2]) / 3; + } + if (var7 < S0) { + S0 = var7; + BPV[i][0] = (x7[0] + x7[1] + x7[2]) / 3; + BPV[i][1] = (y7[0] + y7[1] + x7[2]) / 3; + BPV[i][2] = (z7[0] + z7[1] + z7[2]) / 3; + } + } + } + } + //if there are less than two ~180 degree bond angles, the algorithm returns null + } else + BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; delete[] x3; delete[] y3; delete[] z3; //normalize BPV: - double Mag = sqrt(BPV[i][0]*BPV[i][0] + - BPV[i][1]*BPV[i][1] + BPV[i][2]*BPV[i][2]); + double Mag = sqrt(BPV[i][0] * BPV[i][0] + BPV[i][1] * BPV[i][1] + BPV[i][2] * BPV[i][2]); if (Mag > 0) { - BPV[i][0] = BPV[i][0]/Mag; - BPV[i][1] = BPV[i][1]/Mag; - BPV[i][2] = BPV[i][2]/Mag; + BPV[i][0] = BPV[i][0] / Mag; + BPV[i][1] = BPV[i][1] / Mag; + BPV[i][2] = BPV[i][2] / Mag; } - } else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; + } else + BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; } } /* ---------------------------------------------------------------------- @@ -433,35 +441,37 @@ void ComputeBasalAtom::compute_peratom() ------------------------------------------------------------------------- */ void ComputeBasalAtom::select(int k, int n, double *arr) - { - int i,ir,j,l,mid; +{ + int i, ir, j, l, mid; double a; arr--; l = 1; ir = n; while (true) { - if (ir <= l+1) { - if (ir == l+1 && arr[ir] < arr[l]) std::swap(arr[l],arr[ir]); + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) std::swap(arr[l], arr[ir]); return; } else { - mid=(l+ir) >> 1; - std::swap(arr[mid],arr[l+1]); - if (arr[l] > arr[ir]) std::swap(arr[l],arr[ir]); - if (arr[l+1] > arr[ir]) std::swap(arr[l+1],arr[ir]); - if (arr[l] > arr[l+1]) std::swap(arr[l],arr[l+1]); - i = l+1; + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + if (arr[l] > arr[ir]) std::swap(arr[l], arr[ir]); + if (arr[l + 1] > arr[ir]) std::swap(arr[l + 1], arr[ir]); + if (arr[l] > arr[l + 1]) std::swap(arr[l], arr[l + 1]); + i = l + 1; j = ir; - a = arr[l+1]; + a = arr[l + 1]; while (true) { - do i++; while (arr[i] < a); - do j--; while (arr[j] > a); + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); if (j < i) break; - std::swap(arr[i],arr[j]); + std::swap(arr[i], arr[j]); } - arr[l+1] = arr[j]; + arr[l + 1] = arr[j]; arr[j] = a; - if (j >= k) ir = j-1; + if (j >= k) ir = j - 1; if (j <= k) l = i; } } @@ -471,7 +481,7 @@ void ComputeBasalAtom::select(int k, int n, double *arr) void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) { - int i,ir,j,l,mid,ia; + int i, ir, j, l, mid, ia; double a; arr--; @@ -479,44 +489,46 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) l = 1; ir = n; while (true) { - if (ir <= l+1) { - if (ir == l+1 && arr[ir] < arr[l]) { - std::swap(arr[l],arr[ir]); - std::swap(iarr[l],iarr[ir]); + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); } return; } else { - mid=(l+ir) >> 1; - std::swap(arr[mid],arr[l+1]); - std::swap(iarr[mid],iarr[l+1]); + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + std::swap(iarr[mid], iarr[l + 1]); if (arr[l] > arr[ir]) { - std::swap(arr[l],arr[ir]); - std::swap(iarr[l],iarr[ir]); + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); } - if (arr[l+1] > arr[ir]) { - std::swap(arr[l+1],arr[ir]); - std::swap(iarr[l+1],iarr[ir]); + if (arr[l + 1] > arr[ir]) { + std::swap(arr[l + 1], arr[ir]); + std::swap(iarr[l + 1], iarr[ir]); } - if (arr[l] > arr[l+1]) { - std::swap(arr[l],arr[l+1]); - std::swap(iarr[l],iarr[l+1]); + if (arr[l] > arr[l + 1]) { + std::swap(arr[l], arr[l + 1]); + std::swap(iarr[l], iarr[l + 1]); } - i = l+1; + i = l + 1; j = ir; - a = arr[l+1]; - ia = iarr[l+1]; + a = arr[l + 1]; + ia = iarr[l + 1]; while (true) { - do i++; while (arr[i] < a); - do j--; while (arr[j] > a); + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); if (j < i) break; - std::swap(arr[i],arr[j]); - std::swap(iarr[i],iarr[j]); + std::swap(arr[i], arr[j]); + std::swap(iarr[i], iarr[j]); } - arr[l+1] = arr[j]; + arr[l + 1] = arr[j]; arr[j] = a; - iarr[l+1] = iarr[j]; + iarr[l + 1] = iarr[j]; iarr[j] = ia; - if (j >= k) ir = j-1; + if (j >= k) ir = j - 1; if (j <= k) l = i; } } @@ -528,6 +540,6 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) double ComputeBasalAtom::memory_usage() { - double bytes = 3*nmax * sizeof(double); + double bytes = 3 * nmax * sizeof(double); return bytes; } diff --git a/src/EXTRA-DUMP/dump_dcd.cpp b/src/EXTRA-DUMP/dump_dcd.cpp index f7e7ab2737..56261338b5 100644 --- a/src/EXTRA-DUMP/dump_dcd.cpp +++ b/src/EXTRA-DUMP/dump_dcd.cpp @@ -300,12 +300,12 @@ void DumpDCD::write_frame() nframes++; out_integer = nframes; - fseek(fp,NFILE_POS,SEEK_SET); + (void) fseek(fp,NFILE_POS,SEEK_SET); fwrite_int32(fp,out_integer); out_integer = update->ntimestep; - fseek(fp,NSTEP_POS,SEEK_SET); + (void) fseek(fp,NSTEP_POS,SEEK_SET); fwrite_int32(fp,out_integer); - fseek(fp,0,SEEK_END); + (void) fseek(fp,0,SEEK_END); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 7c80365c57..738ae3ae4c 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -488,7 +488,7 @@ void FixAveCorrelateLong::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"# Timestep: {}\n", ntimestep); for (unsigned int i=0; i < npcorr; ++i) { fprintf(fp, "%lg ", t[i]*update->dt*nevery); diff --git a/src/GRANULAR/fix_add_heat.cpp b/src/GRANULAR/fix_add_heat.cpp index 01bc22cdf4..642ea806e8 100644 --- a/src/GRANULAR/fix_add_heat.cpp +++ b/src/GRANULAR/fix_add_heat.cpp @@ -142,7 +142,7 @@ void FixAddHeat::post_force(int /*vflag*/) if (mask[i] & groupbit) heatflow[i] = 0.0; - double vtmp, dt; + double vtmp = 0.0; if (vstyle == CONSTANT) vtmp = value; if (vstyle == EQUAL) vtmp = input->variable->compute_equal(var); for (int i = 0; i < atom->nlocal; i++) { diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 99a0efd75e..a0676cc56e 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -613,8 +613,7 @@ void PPPMDipole::allocate() memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d"); memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d"); memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff"); - memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2, - "pppm_dipole:drho_coeff"); + memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,"pppm_dipole:drho_coeff"); // create 2 FFTs and a Remap // 1st FFT keeps data in FFT decomposition @@ -669,8 +668,23 @@ void PPPMDipole::deallocate() memory->destroy(densityy_fft_dipole); memory->destroy(densityz_fft_dipole); + memory->destroy(density_fft); + memory->destroy(greensfn); + memory->destroy(work1); + memory->destroy(work2); memory->destroy(work3); memory->destroy(work4); + memory->destroy(vg); + + memory->destroy1d_offset(fkx,nxlo_fft); + memory->destroy1d_offset(fky,nylo_fft); + memory->destroy1d_offset(fkz,nzlo_fft); + + memory->destroy(gf_b); + memory->destroy2d_offset(rho1d,-order_allocated/2); + memory->destroy2d_offset(drho1d,-order_allocated/2); + memory->destroy2d_offset(rho_coeff,(1-order_allocated)/2); + memory->destroy2d_offset(drho_coeff,(1-order_allocated)/2); delete fft1; delete fft2; @@ -678,6 +692,7 @@ void PPPMDipole::deallocate() fft1 = fft2 = nullptr; remap = nullptr; + gf_b = nullptr; } /* ---------------------------------------------------------------------- diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index 933da9663e..9cd451a32c 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -35,9 +35,9 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library +# MPI_INC = path for mpi.h, MPI compiler settings +# MPI_PATH = path for MPI library +# MPI_LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 MPI_PATH = @@ -46,9 +46,9 @@ MPI_LIB = # FFT library # see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library +# FFT_INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# FFT_PATH = path for FFT library +# FFT_LIB = name of FFT library FFT_INC = FFT_PATH = @@ -57,14 +57,25 @@ FFT_LIB = # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library +# JPG_INC = path(s) for jpeglib.h and/or png.h +# JPG_PATH = path(s) for JPEG library and/or PNG library +# JPG_LIB = name(s) of JPEG library and/or PNG library JPG_INC = JPG_PATH = JPG_LIB = +# CURL library +# see discussion in Section 3.5.6 of manual +# only needed if -DLAMMPS_CURL listed with LMP_INC +# CURL_INC = path(s) for curl/curl.h +# CURL_PATH = path(s) for CURL library +# CURL_LIB = name(s) of CURL library, e.g. -lcurl + +CURL_INC = +CURL_PATH = +CURL_LIB = + # library for loading shared objects (defaults to -ldl, should be empty on Windows) # uncomment to change the default @@ -77,9 +88,9 @@ JPG_LIB = include Makefile.package.settings include Makefile.package -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB) +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(CURL_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(CURL_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(CURL_LIB) $(PKG_SYSLIB) $(DYN_LIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 6dd8415ea9..f588922a1f 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -35,35 +35,46 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library +# MPI_INC = path for mpi.h, MPI compiler settings +# MPI_PATH = path for MPI library +# MPI_LIB = name of MPI library -MPI_INC = -I../STUBS +MPI_INC = -I../STUBS MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library # see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library +# FFT_INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# FFT_PATH = path for FFT library +# FFT_LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library +# JPG_INC = path(s) for jpeglib.h and/or png.h +# JPG_PATH = path(s) for JPEG library and/or PNG library +# JPG_LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = + +# CURL library +# see discussion in Section 3.5.6 of manual +# only needed if -DLAMMPS_CURL listed with LMP_INC +# CURL_INC = path(s) for curl/curl.h +# CURL_PATH = path(s) for CURL library +# CURL_LIB = name(s) of CURL library, e.g. -lcurl + +CURL_INC = +CURL_PATH = +CURL_LIB = # library for loading shared objects (defaults to -ldl, should be empty on Windows) # uncomment to change the default @@ -77,9 +88,9 @@ JPG_LIB = include Makefile.package.settings include Makefile.package -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB) +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(CURL_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(CURL_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(CURL_LIB) $(PKG_SYSLIB) $(DYN_LIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 41c8faf752..3d5334a471 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -617,7 +617,7 @@ void PairAIREBO::FLJ(int eflag) // if best = 1.0, done REBO_neighs_i = REBO_firstneigh[i]; - for (kk = 0; kk < REBO_numneigh[i] && done==0; kk++) { + for (kk = 0; (kk < REBO_numneigh[i]) && (done == 0); kk++) { k = REBO_neighs_i[kk]; if (k == j) continue; ktype = map[type[k]]; @@ -629,7 +629,10 @@ void PairAIREBO::FLJ(int eflag) if (rsq < rcmaxsq[itype][ktype]) { rik = sqrt(rsq); wik = Sp(rik,rcmin[itype][ktype],rcmax[itype][ktype],dwik); - } else { dwik = wik = 0.0; rikS = rik = 1.0; } + } else { + dwik = wik = 0.0; + rikS = rik = 1.0; + } if (wik > best) { deljk[0] = x[j][0] - x[k][0]; @@ -668,7 +671,7 @@ void PairAIREBO::FLJ(int eflag) // if best = 1.0, done REBO_neighs_k = REBO_firstneigh[k]; - for (mm = 0; mm < REBO_numneigh[k] && done==0; mm++) { + for (mm = 0; (mm < REBO_numneigh[k]) && (done == 0); mm++) { m = REBO_neighs_k[mm]; if (m == i || m == j) continue; mtype = map[type[m]]; @@ -679,7 +682,10 @@ void PairAIREBO::FLJ(int eflag) if (rsq < rcmaxsq[ktype][mtype]) { rkm = sqrt(rsq); wkm = Sp(rkm,rcmin[ktype][mtype],rcmax[ktype][mtype],dwkm); - } else { dwkm = wkm = 0.0; rkmS = rkm = 1.0; } + } else { + dwkm = wkm = 0.0; + rkmS = rkm = 1.0; + } if (wik*wkm > best) { deljm[0] = x[j][0] - x[m][0]; diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index d9d2b53885..8f5b415cd2 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -549,14 +549,14 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) std::shared_ptr reader; - if (comm->me == 0) { reader = std::make_shared(lmp, userfile, "MEAM"); } + if (comm->me == 0) reader = std::make_shared(lmp, userfile, "MEAM"); // read settings // pass them one at a time to MEAM package // match strings to list of corresponding ints char *line = nullptr; char buffer[MAXLINE]; - + int lineno = 0; while (true) { int which; int nindex, index[3]; @@ -564,6 +564,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) int nline; if (comm->me == 0) { line = reader->next_line(); + ++lineno; if (line == nullptr) { nline = -1; } else @@ -583,20 +584,32 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) for (which = 0; which < nkeywords; which++) if (keyword == keywords[which]) break; if (which == nkeywords) - error->all(FLERR, "Keyword {} in MEAM parameter file not recognized", keyword); + error->all(FLERR, "Keyword {} in MEAM parameter file {}:{} not recognized", keyword, + userfile, lineno); - nindex = nparams - 2; - for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1; + try { + nindex = nparams - 2; + for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1; + } catch (std::exception &e) { + error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, e.what()); + } // map lattce_meam value to an integer if (which == 4) { std::string lattice_type = values.next_string(); lattice_t latt; if (!MEAM::str_to_lat(lattice_type, false, latt)) - error->all(FLERR, "Unrecognized lattice type in MEAM parameter file: {}", lattice_type); + error->all(FLERR, "Unrecognized lattice type {} in MEAM parameter file {}:{}", + lattice_type, userfile, lineno); value = latt; - } else - value = values.next_double(); + } else { + try { + value = values.next_double(); + } catch (std::exception &e) { + error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, + e.what()); + } + } // pass single setting to MEAM package @@ -606,7 +619,8 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) const char *descr[] = {"has an unknown error", "is out of range (please report a bug)", "expected more indices", "has out of range element index"}; if ((errorflag < 0) || (errorflag > 3)) errorflag = 0; - error->all(FLERR, "Error in MEAM parameter file: keyword {} {}", keyword, descr[errorflag]); + error->all(FLERR, "Error in MEAM parameter file {}:{}: keyword {} {}", userfile, lineno, + keyword, descr[errorflag]); } } } diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ba7ffeba3a..fbe9ecd396 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1492,8 +1492,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) &beta, A, &Mdesc); MPI_Allreduce(MPI_IN_PLACE, A, Mdesc * Mdesc, MPI_DOUBLE, MPI_SUM, world); - //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); - if ((comm->me == 0) && (save == 1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem + 1) + ".bin", diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index ee70d39df4..f76191328f 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -77,6 +77,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) abfx = nullptr; abfy = nullptr; abfz = nullptr; + abftm = nullptr; sumU = nullptr; forcecoeff = nullptr; Centroids = nullptr; @@ -88,6 +89,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) pdd = nullptr; coefficients = nullptr; pn3 = nullptr; + pq3 = nullptr; pc3 = nullptr; pa4 = nullptr; pb4 = nullptr; @@ -124,6 +126,7 @@ PairPOD::~PairPOD() memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); + memory->destroy(abftm); memory->destroy(sumU); memory->destroy(forcecoeff); memory->destroy(Centroids); @@ -135,6 +138,7 @@ PairPOD::~PairPOD() memory->destroy(pdd); memory->destroy(coefficients); memory->destroy(pn3); + memory->destroy(pq3); memory->destroy(pc3); memory->destroy(pa4); memory->destroy(pb4); @@ -568,14 +572,18 @@ void PairPOD::copy_data_from_pod_class() besselparams[1] = fastpodptr->besselparams[1]; besselparams[2] = fastpodptr->besselparams[2]; + memory->destroy(abftm); memory->create(abftm, 4*K3, "abftm"); + memory->destroy(elemindex); memory->create(elemindex, nelements*nelements, "elemindex"); for (int i=0; ielemindex[i]; + memory->destroy(Phi); memory->create(Phi, ns * ns, "pair_pod:Phi"); for (int i=0; iPhi[i]; + memory->destroy(coefficients); memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); for (int i=0; icoeff[i]; @@ -590,11 +598,17 @@ void PairPOD::copy_data_from_pod_class() Centroids[i] = fastpodptr->Centroids[i]; } + memory->destroy(pn3); memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->destroy(pq3); memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->destroy(pc3); memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + memory->destroy(pa4); memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + memory->destroy(pb4); memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->destroy(pc4); memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors for (int i=0; ipn3[i]; for (int i=0; ipc3[i]; @@ -890,7 +904,7 @@ void PairPOD::angularbasis(double *tm, double *tmu, double *tmv, double *tmw, in double tmvm = abfy[mj]; double tmwm = abfz[mj]; - double tmn, tmun, tmvn, tmwn; + double tmn = 0.0, tmun = 0.0, tmvn = 0.0, tmwn = 0.0; // Calculate angular basis function and its derivatives using recursion relation if (d==1) { tmn = tmm*u; diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index bc220da30e..631dfe7b4b 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -593,7 +593,6 @@ void FixCMAP::post_force(int vflag) vcmap[5] = (vb12y*f1[2])+(vb32y*f3[2])+((vb43y+vb32y)*f4[2])+ ((vb54y+vb43y+vb32y)*f5[2]); ev_tally(nlist,list,5.0,E,vcmap); - //ev_tally(5,list,nlocal,newton_bond,E,vcmap); } } } diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 1c1dd5d8b9..7f968c1424 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -38,14 +38,18 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairLJCutTIP4PCut::PairLJCutTIP4PCut(LAMMPS *lmp) : Pair(lmp) +PairLJCutTIP4PCut::PairLJCutTIP4PCut(LAMMPS *lmp) : + Pair(lmp), cut_lj(nullptr), cut_ljsq(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr), + lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), hneigh(nullptr), newsite(nullptr) + { single_enable = 0; writedata = 1; nmax = 0; - hneigh = nullptr; - newsite = nullptr; + + typeH = typeO = typeA = typeB = -1; + alpha = qdist = 0.0; // TIP4P cannot compute virial as F dot r // due to finding bonded H atoms which are not near O atom diff --git a/src/OPENMP/fix_rigid_omp.cpp b/src/OPENMP/fix_rigid_omp.cpp index 75794b3419..3a9965b0ee 100644 --- a/src/OPENMP/fix_rigid_omp.cpp +++ b/src/OPENMP/fix_rigid_omp.cpp @@ -491,11 +491,11 @@ void FixRigidOMP::set_xv_thr() double theta_body,theta; double ione[3],exone[3],eyone[3],ezone[3],p[3][3]; - AtomVecEllipsoid::Bonus *ebonus; + AtomVecEllipsoid::Bonus *ebonus = nullptr; if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus; - AtomVecLine::Bonus *lbonus; + AtomVecLine::Bonus *lbonus = nullptr; if (avec_line) lbonus = avec_line->bonus; - AtomVecTri::Bonus *tbonus; + AtomVecTri::Bonus *tbonus = nullptr; if (avec_tri) tbonus = avec_tri->bonus; double **omega_one = atom->omega; double **angmom_one = atom->angmom; diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp index 6736b10f8f..0effe79bc8 100644 --- a/src/OPENMP/pair_airebo_omp.cpp +++ b/src/OPENMP/pair_airebo_omp.cpp @@ -385,7 +385,7 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData // if best = 1.0, done REBO_neighs_i = REBO_firstneigh[i]; - for (kk = 0; kk < REBO_numneigh[i] && done==0; kk++) { + for (kk = 0; (kk < REBO_numneigh[i]) && (done == 0); kk++) { k = REBO_neighs_i[kk]; if (k == j) continue; ktype = map[type[k]]; @@ -397,7 +397,10 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData if (rsq < rcmaxsq[itype][ktype]) { rik = sqrt(rsq); wik = Sp(rik,rcmin[itype][ktype],rcmax[itype][ktype],dwik); - } else { dwik = wik = 0.0; rikS = rik = 1.0; } + } else { + dwik = wik = 0.0; + rikS = rik = 1.0; + } if (wik > best) { deljk[0] = x[j][0] - x[k][0]; @@ -436,7 +439,7 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData // if best = 1.0, done REBO_neighs_k = REBO_firstneigh[k]; - for (mm = 0; mm < REBO_numneigh[k] && done==0; mm++) { + for (mm = 0; (mm < REBO_numneigh[k]) && (done == 0); mm++) { m = REBO_neighs_k[mm]; if (m == i || m == j) continue; mtype = map[type[m]]; @@ -447,7 +450,10 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData if (rsq < rcmaxsq[ktype][mtype]) { rkm = sqrt(rsq); wkm = Sp(rkm,rcmin[ktype][mtype],rcmax[ktype][mtype],dwkm); - } else { dwkm = wkm = 0.0; rkmS = rkm = 1.0; } + } else { + dwkm = wkm = 0.0; + rkmS = rkm = 1.0; + } if (wik*wkm > best) { deljm[0] = x[j][0] - x[m][0]; diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 47ad3d260f..0e1335282c 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -763,11 +763,12 @@ void FixQEq::read_file(char *file) chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = 0.0; } + FILE *fp = nullptr; try { int nlo,nhi; double val; - FILE *fp = utils::open_potential(file,lmp,nullptr); + fp = utils::open_potential(file,lmp,nullptr); if (fp == nullptr) throw qeq_parser_error(fmt::format("Cannot open fix qeq parameter file {}: {}", file,utils::getsyserror())); @@ -798,7 +799,7 @@ void FixQEq::read_file(char *file) for (int n=nlo; n <= nhi; ++n) setflag[n] = 1; } } catch (EOFException &) { - ; // catch and ignore to exit loop + fclose(fp); } catch (std::exception &e) { error->one(FLERR,e.what()); } diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 3eb150559c..9ad580544e 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -54,6 +54,7 @@ void FixQEqPoint::init() neighbor->add_request(this, NeighConst::REQ_FULL); int ntypes = atom->ntypes; + memory->destroy(shld); memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); } diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 2e653b9226..b4827d8694 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -56,6 +56,7 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); const int ntypes = atom->ntypes; + memory->destroy(shld); memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp index 520a1c4470..8feac7ddcd 100644 --- a/src/RHEO/pair_rheo.cpp +++ b/src/RHEO/pair_rheo.cpp @@ -461,13 +461,13 @@ void PairRHEO::coeff(int narg, char **arg) void PairRHEO::setup() { - auto fixes = modify->get_fix_by_style("rheo"); + auto fixes = modify->get_fix_by_style("^rheo$"); if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo"); if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo defined"); fix_rheo = dynamic_cast(fixes[0]); // Currently only allow one instance of fix rheo/pressure - fixes = modify->get_fix_by_style("rheo/pressure"); + fixes = modify->get_fix_by_style("^rheo/pressure$"); if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/pressure to use pair rheo"); if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo/pressure defined"); fix_pressure = dynamic_cast(fixes[0]); diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index f4b82e1fd2..421a6cce2b 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1463,11 +1463,11 @@ void FixRigid::set_xv() double theta_body,theta; double *shape,*quatatom,*inertiaatom; - AtomVecEllipsoid::Bonus *ebonus; + AtomVecEllipsoid::Bonus *ebonus = nullptr; if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus; - AtomVecLine::Bonus *lbonus; + AtomVecLine::Bonus *lbonus = nullptr; if (avec_line) lbonus = avec_line->bonus; - AtomVecTri::Bonus *tbonus; + AtomVecTri::Bonus *tbonus = nullptr; if (avec_tri) tbonus = avec_tri->bonus; double **omega_one = atom->omega; double **angmom_one = atom->angmom; diff --git a/src/bond.cpp b/src/bond.cpp index b414ddbdca..e0ca37aa73 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -36,12 +36,13 @@ int Bond::instance_total = 0; a particular bond style can override this ------------------------------------------------------------------------- */ -Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) +Bond::Bond(LAMMPS *_lmp) : + Pointers(_lmp), setflag(nullptr), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), + vatom(nullptr), svector(nullptr) { instance_me = instance_total++; energy = 0.0; - virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; writedata = 1; reinitflag = 1; @@ -53,12 +54,8 @@ Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) partial_flag = 0; single_extra = 0; - svector = nullptr; maxeatom = maxvatom = 0; - eatom = nullptr; - vatom = nullptr; - setflag = nullptr; execution_space = Host; datamask_read = ALL_MASK; diff --git a/src/dump.cpp b/src/dump.cpp index c735a4a60d..8cc8d1c7db 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -573,7 +573,7 @@ void Dump::openfile() nameslist[numfiles] = utils::strdup(filecurrent); ++numfiles; } else { - remove(nameslist[fileidx]); + (void) remove(nameslist[fileidx]); delete[] nameslist[fileidx]; nameslist[fileidx] = utils::strdup(filecurrent); fileidx = (fileidx + 1) % maxfiles; diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 9382b6d38e..d9723cec9f 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -899,7 +899,7 @@ void FixAveChunk::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); double count = 0.0; for (m = 0; m < nchunk; m++) count += count_total[m]; fmt::print(fp,"{} {} {}\n",ntimestep,nchunk,count); diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 9b384e60fa..35fd3fc4f9 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -716,7 +716,7 @@ void FixAveHisto::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index cccfc86d59..c6f9b6ad22 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -453,7 +453,7 @@ void FixAveHistoWeight::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 417e0fd97a..72ff8ab6c1 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -640,7 +640,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); if (yaml_flag) { if (!yaml_header || overwrite) { yaml_header = true; diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index 028d35810e..5baef27029 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -152,6 +152,7 @@ void FixStoreGlobal::restart(char *buf) // means the restart file is setting size of vec or array and doing init // because caller did not know size at time this fix was instantiated // reallocate vstore or astore accordingly + // also reset nrow,ncol to values from restart file if (n1 != n1_restart || n2 != n2_restart) { memory->destroy(vstore); @@ -165,8 +166,8 @@ void FixStoreGlobal::restart(char *buf) vecflag = 1; else arrayflag = 1; - n1 = n1_restart; - n2 = n2_restart; + nrow = n1 = n1_restart; + ncol = n2 = n2_restart; if (vecflag) memory->create(vstore, n1, "fix/store:vstore"); else if (arrayflag) diff --git a/src/info.cpp b/src/info.cpp index 43409fca67..98ed06f498 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -261,7 +261,7 @@ void Info::command(int narg, char **arg) ++idx; } } else { - error->warning(FLERR,"Ignoring unknown or incorrect info command flag"); + error->warning(FLERR,"Ignoring unknown or incorrect info command flag: {}",arg[idx]); ++idx; } } @@ -296,6 +296,7 @@ void Info::command(int narg, char **arg) if (has_png_support()) fputs("-DLAMMPS_PNG\n",out); if (has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",out); if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out); + if (has_curl_support()) fputs("-DLAMMPS_CURL\n",out); if (has_fft_single_support()) fputs("-DFFT_SINGLE\n",out); #if defined(LAMMPS_BIGBIG) @@ -417,6 +418,12 @@ void Info::command(int narg, char **arg) fmt::print(out,"Atoms = {:12}, types = {:8d}, style = {}\n", atom->natoms, atom->ntypes, force->pair_style); + if (atom->tag_enable) fmt::print(out,"Atoms with atom IDs\n"); + if (atom->molecule) fmt::print(out,"Atoms with molecule IDs\n"); + if (atom->mass) fmt::print(out,"Atoms with per-type masses\n"); + if (atom->rmass) fmt::print(out,"Atoms with per-atom masses\n"); + if (atom->q) fmt::print(out,"Atoms with per-atom charges\n"); + if (force->pair && utils::strmatch(force->pair_style,"^hybrid")) { auto hybrid = dynamic_cast(force->pair); fmt::print(out,"Hybrid sub-styles:"); @@ -472,6 +479,8 @@ void Info::command(int narg, char **arg) } else { fputs("\nBox has not yet been created\n",out); } + fmt::print(out,"\nCurrent timestep number = {}\n", update->ntimestep); + fmt::print(out,"Current timestep size = {}\n", update->dt); } if (domain->box_exist && (flags & COEFFS)) { @@ -857,6 +866,8 @@ bool Info::is_available(const char *category, const char *name) return has_jpeg_support(); } else if (strcmp(name,"ffmpeg") == 0) { return has_ffmpeg_support(); + } else if (strcmp(name,"curl") == 0) { + return has_curl_support(); } else if (strcmp(name,"fft_single") == 0) { return has_fft_single_support(); } else if (strcmp(name,"exceptions") == 0) { @@ -1077,6 +1088,14 @@ bool Info::has_ffmpeg_support() { #endif } +bool Info::has_curl_support() { +#ifdef LAMMPS_CURL + return true; +#else + return false; +#endif +} + bool Info::has_fft_single_support() { #ifdef FFT_SINGLE return true; diff --git a/src/info.h b/src/info.h index 8fd725abf6..12c19eb877 100644 --- a/src/info.h +++ b/src/info.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class Info : public Command { public: - Info(class LAMMPS *lmp) : Command(lmp){}; + Info(class LAMMPS *lmp) : Command(lmp) {}; void command(int, char **) override; bool is_active(const char *, const char *); @@ -42,6 +42,7 @@ class Info : public Command { static bool has_png_support(); static bool has_jpeg_support(); static bool has_ffmpeg_support(); + static bool has_curl_support(); static bool has_fft_single_support(); static bool has_exceptions(); static bool has_package(const std::string &); diff --git a/src/input.cpp b/src/input.cpp index 826b1821d5..c3409f13ff 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -884,7 +884,7 @@ int Input::execute_command() void Input::clear() { if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg); - output->thermo->set_line(-1); + if (output->thermo) output->thermo->set_line(-1); lmp->destroy(); lmp->create(); lmp->post_create(); diff --git a/src/lammps.cpp b/src/lammps.cpp index 8e81f785de..d3b01dd328 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -210,6 +210,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : int kokkosflag = 0; int restart2data = 0; int restart2dump = 0; + int restart2info = 0; int restartremap = 0; int citeflag = 1; int citescreen = CiteMe::TERSE; @@ -382,8 +383,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (iarg+3 > narg) error->universe_all(FLERR,"Invalid command-line argument"); if (restart2dump) - error->universe_all(FLERR, - "Cannot use both -restart2data and -restart2dump"); + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); + if (restart2info) + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info"); restart2data = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -405,8 +407,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (iarg+3 > narg) error->universe_all(FLERR,"Invalid command-line argument"); if (restart2data) - error->universe_all(FLERR, - "Cannot use both -restart2data and -restart2dump"); + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); + if (restart2info) + error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info"); restart2dump = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -423,6 +426,23 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : while (iarg < narg && arg[iarg][0] != '-') iarg++; wlast = iarg; + } else if (strcmp(arg[iarg],"-restart2info") == 0 || + strcmp(arg[iarg],"-r2info") == 0) { + if (iarg+2 > narg) + error->universe_all(FLERR,"Invalid command-line argument"); + if (restart2data) + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info"); + if (restart2dump) + error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info"); + restart2info = 1; + restartfile = arg[iarg+1]; + inflag = -1; // skip inflag check + iarg += 2; + // delimit args for the info command + wfirst = iarg; + while (iarg < narg && arg[iarg][0] != '-') iarg++; + wlast = iarg; + } else if (strcmp(arg[iarg],"-screen") == 0 || strcmp(arg[iarg],"-sc") == 0) { if (iarg+2 > narg) @@ -728,17 +748,18 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : // if either restart conversion option was used, invoke 2 commands and quit // add args between wfirst and wlast to write_data or write_data command // add "noinit" to write_data to prevent a system init - // write_dump will just give a warning message about no init - if (restart2data || restart2dump) { + if (restart2data || restart2dump || restart2info) { std::string cmd = fmt::format("read_restart {}",restartfile); if (restartremap) cmd += " remap\n"; input->one(cmd); if (restart2data) cmd = "write_data "; - else cmd = "write_dump"; + else if (restart2dump) cmd = "write_dump"; + else cmd = "info system group compute fix"; for (iarg = wfirst; iarg < wlast; iarg++) cmd += fmt::format(" {}", arg[iarg]); - if (restart2data) cmd += " noinit"; + if (restart2data || restart2dump) + cmd += " noinit"; input->one(cmd); error->done(0); } @@ -1263,6 +1284,7 @@ void _noopt LAMMPS::help() "-restart2data rfile dfile ... : convert restart to data file (-r2data)\n" "-restart2dump rfile dgroup dstyle dfile ... \n" " : convert restart to dump file (-r2dump)\n" + "-restart2info rfile : print info about restart rfile (-r2info)\n" "-reorder topology-specs : processor reordering (-r)\n" "-screen none/filename : where to send screen output (-sc)\n" "-skiprun : skip loops in run and minimize (-sr)\n" @@ -1454,6 +1476,7 @@ void LAMMPS::print_config(FILE *fp) if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp); if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp); + if (Info::has_curl_support()) fputs("-DLAMMPS_CURL\n",fp); if (Info::has_fft_single_support()) fputs("-DFFT_SINGLE\n",fp); #if defined(LAMMPS_BIGBIG) fputs("-DLAMMPS_BIGBIG\n",fp); diff --git a/src/library.cpp b/src/library.cpp index 32577e47b4..9f77dad1c2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -54,6 +54,7 @@ #include "universe.h" #include "update.h" #include "variable.h" +#include "version.h" #include @@ -1391,6 +1392,11 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"respa_levels") == 0) return LAMMPS_INT; if (strcmp(name,"respa_dt") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"git_commit") == 0) return LAMMPS_STRING; + if (strcmp(name,"git_branch") == 0) return LAMMPS_STRING; + if (strcmp(name,"git_descriptor") == 0) return LAMMPS_STRING; + if (strcmp(name,"lammps_version") == 0) return LAMMPS_STRING; + if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"sublo") == 0) return LAMMPS_DOUBLE; @@ -1547,6 +1553,56 @@ report the "native" data type. The following tables are provided: .. _extract_box_settings: +**Timestep settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description + * - dt + - double + - 1 + - length of the time step. See :doc:`timestep`. + * - ntimestep + - bigint + - 1 + - current time step number. See :doc:`reset_timestep`. + * - atime + - double + - 1 + - accumulated simulation time in time units. + +**Git revision and version settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - 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. + **Simulation box settings** .. list-table:: @@ -1557,18 +1613,6 @@ report the "native" data type. The following tables are provided: - Type - Length - Description - * - boxlo - - double - - 3 - - lower box boundaries. See :doc:`create_box`. - * - boxhi - - double - - 3 - - upper box boundaries. See :doc:`create_box`. - * - boxxlo - - double - - 1 - - lower box boundary in x-direction. See :doc:`create_box`. * - boxxhi - double - 1 @@ -1866,6 +1910,12 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"respa_levels") == 0) return (void *) &respa->nlevels; if (strcmp(name,"respa_dt") == 0) return (void *) respa->step; } + + if (strcmp(name,"git_commit") == 0) return (void *)LAMMPS::git_commit; + if (strcmp(name,"git_branch") == 0) return (void *)LAMMPS::git_branch; + if (strcmp(name,"git_descriptor") == 0) return (void *)LAMMPS::git_descriptor; + if (strcmp(name,"lammps_version") == 0) return (void *)LAMMPS_VERSION; + if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo; if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo; @@ -1877,6 +1927,7 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda; } + if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0]; if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1]; @@ -5826,6 +5877,26 @@ int lammps_config_has_ffmpeg_support() { /* ---------------------------------------------------------------------- */ +/** Check if the LAMMPS library supports downloading files via libcurl + +\verbatim embed:rst + +.. versionadded::TBD + +The LAMMPS :doc:`geturl command ` supports downloading files +through using `the libcurl library `_. +This function checks whether this feature was :ref:`enabled at compile +time ` and LAMMPS linked to the libcurl library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_curl_support() { + return Info::has_curl_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + /** Check whether LAMMPS errors will throw C++ exceptions. * \verbatim embed:rst diff --git a/src/library.h b/src/library.h index 38ecffb772..ff16aaa088 100644 --- a/src/library.h +++ b/src/library.h @@ -243,6 +243,7 @@ int lammps_config_has_gzip_support(); int lammps_config_has_png_support(); int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); +int lammps_config_has_curl_support(); int lammps_config_has_exceptions(); int lammps_config_has_package(const char *); diff --git a/src/min.cpp b/src/min.cpp index e64ff9cb29..931031e44a 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -785,7 +785,7 @@ void Min::ev_set(bigint ntimestep) int flag; int eflag_global = 1; - for (auto &icompute : elist_global) icompute->matchstep(ntimestep); + for (auto &icompute : elist_global) (void) icompute->matchstep(ntimestep); flag = 0; int eflag_atom = 0; diff --git a/src/pair.cpp b/src/pair.cpp index 0f070e3bf8..5421108eba 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -53,14 +53,15 @@ int Pair::instance_total = 0; /* ---------------------------------------------------------------------- */ Pair::Pair(LAMMPS *lmp) : - Pointers(lmp), eatom(nullptr), vatom(nullptr), cvatom(nullptr), cutsq(nullptr), - setflag(nullptr), cutghost(nullptr), rtable(nullptr), drtable(nullptr), ftable(nullptr), - dftable(nullptr), ctable(nullptr), dctable(nullptr), etable(nullptr), detable(nullptr), - ptable(nullptr), dptable(nullptr), vtable(nullptr), dvtable(nullptr), rdisptable(nullptr), - drdisptable(nullptr), fdisptable(nullptr), dfdisptable(nullptr), edisptable(nullptr), - dedisptable(nullptr), pvector(nullptr), svector(nullptr), list(nullptr), listhalf(nullptr), - listfull(nullptr), list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), - elem2param(nullptr), elem3param(nullptr), map(nullptr) + Pointers(lmp), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), vatom(nullptr), + cvatom(nullptr), cutsq(nullptr), setflag(nullptr), cutghost(nullptr), rtable(nullptr), + drtable(nullptr), ftable(nullptr), dftable(nullptr), ctable(nullptr), dctable(nullptr), + etable(nullptr), detable(nullptr), ptable(nullptr), dptable(nullptr), vtable(nullptr), + dvtable(nullptr), rdisptable(nullptr), drdisptable(nullptr), fdisptable(nullptr), + dfdisptable(nullptr), edisptable(nullptr), dedisptable(nullptr), pvector(nullptr), + svector(nullptr), list(nullptr), listhalf(nullptr), listfull(nullptr), + list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), elem2param(nullptr), + elem3param(nullptr), map(nullptr) { instance_me = instance_total++; diff --git a/src/platform.cpp b/src/platform.cpp index 7cc4815f51..efed301db7 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -942,7 +942,7 @@ int platform::ftruncate(FILE *fp, bigint length) return 1; } #else - platform::fseek(fp, length); + (void) platform::fseek(fp, length); return ::ftruncate(fileno(fp), (off_t) length); #endif } diff --git a/src/read_restart.cpp b/src/read_restart.cpp index ef30bc81d7..615dd4b4b0 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -1030,11 +1030,11 @@ void ReadRestart::check_eof_magic() if (me == 0) { bigint curpos = platform::ftell(fp); - platform::fseek(fp,platform::END_OF_FILE); + (void) platform::fseek(fp,platform::END_OF_FILE); bigint offset = platform::ftell(fp) - n; - platform::fseek(fp,offset); + (void) platform::fseek(fp,offset); utils::sfread(FLERR,str,sizeof(char),n,fp,nullptr,error); - platform::fseek(fp,curpos); + (void) platform::fseek(fp,curpos); } MPI_Bcast(str,n,MPI_CHAR,0,world); diff --git a/src/reader_native.cpp b/src/reader_native.cpp index f252e01644..f0a4976038 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -542,7 +542,7 @@ void ReaderNative::skip_buf(size_t size) { bigint pos = platform::ftell(fp); pos += size; - platform::fseek(fp,pos); + (void) platform::fseek(fp,pos); } bool ReaderNative::is_known_magic_str() const diff --git a/src/update.cpp b/src/update.cpp index 9494629221..08f9147b5d 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -63,6 +63,7 @@ Update::Update(LAMMPS *lmp) : restrict_output = 0; setupflag = 0; multireplica = 0; + nsteps = 0; eflag_global = vflag_global = -1; eflag_atom = vflag_atom = 0; diff --git a/src/variable.cpp b/src/variable.cpp index 12ae516983..b2f6c2882c 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -817,7 +817,7 @@ int Variable::next(int narg, char **arg) fprintf(fp,"%d\n",nextindex+1); fclose(fp); fp = nullptr; - rename("tmp.lammps.variable.lock","tmp.lammps.variable"); + (void) rename("tmp.lammps.variable.lock","tmp.lammps.variable"); if (universe->uscreen) fprintf(universe->uscreen, "Increment via next: value %d on partition %d\n", nextindex+1,universe->iworld); diff --git a/src/version.h b/src/version.h index eb26209afb..af7e87b61f 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1,2 @@ #define LAMMPS_VERSION "27 Jun 2024" +#define LAMMPS_UPDATE "Development" diff --git a/src/write_data.cpp b/src/write_data.cpp index bc6f1773d4..76d1c598ca 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -42,11 +42,7 @@ enum{ELLIPSOID,LINE,TRIANGLE,BODY}; // also in AtomVecHybrid /* ---------------------------------------------------------------------- */ -WriteData::WriteData(LAMMPS *lmp) : Command(lmp) -{ - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); -} +WriteData::WriteData(LAMMPS *lmp) : Command(lmp) {} /* ---------------------------------------------------------------------- called as write_data command in input script @@ -74,12 +70,12 @@ void WriteData::command(int narg, char **arg) fixflag = 1; triclinic_general = 0; lmapflag = 1; + noinitflag = 0; // store current (default) setting since we may change it int domain_triclinic_general = domain->triclinic_general; int types_style = atom->types_style; - int noinit = 0; int iarg = 1; while (iarg < narg) { @@ -90,7 +86,7 @@ void WriteData::command(int narg, char **arg) else error->all(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"noinit") == 0) { - noinit = 1; + noinitflag = 1; iarg++; } else if (strcmp(arg[iarg],"nocoeff") == 0) { coeffflag = 0; @@ -130,7 +126,7 @@ void WriteData::command(int narg, char **arg) // pair->init() can fail due to various unset values: // e.g. pair hybrid coeffs, dpd ghost-atom velocity setting - if (noinit == 0) { + if (noinitflag == 0) { if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n"); lmp->init(); @@ -206,7 +202,7 @@ void WriteData::write(const std::string &file) // open data file - if (me == 0) { + if (comm->me == 0) { fp = fopen(file.c_str(),"w"); if (fp == nullptr) error->one(FLERR,"Cannot open data file {}: {}", file, utils::getsyserror()); @@ -215,7 +211,7 @@ void WriteData::write(const std::string &file) // proc 0 writes header, ntype-length arrays, force fields // label map must come before coeffs - if (me == 0) { + if (comm->me == 0) { header(); if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp); type_arrays(); @@ -234,7 +230,7 @@ void WriteData::write(const std::string &file) if (atom->tag_enable) { if (natoms) velocities(); } else { - if (me == 0) + if (comm->me == 0) error->warning(FLERR, "Not writing Velocities section of data file without atom IDs"); } @@ -269,7 +265,7 @@ void WriteData::write(const std::string &file) // close data file - if (me == 0) fclose(fp); + if (comm->me == 0) fclose(fp); } /* ---------------------------------------------------------------------- @@ -370,6 +366,15 @@ void WriteData::force_fields() fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style); force->pair->write_data(fp); } else if (pairflag == IJ) { + // try computing mixed pair coeffs in case we skipped lmp->init() + // this block of code is currently only accessed from LAMMPS-GUI's restart inspector + if (force->pair->allocated && noinitflag) { + if (comm->me == 0) error->warning(FLERR,"Computing missing pair coeffs from mixing"); + for (int i=1; i < atom->ntypes; ++i) + for (int j=i; j <=atom->ntypes; ++j) + if (!force->pair->setflag[i][j]) + force->pair->init_one(i, j); + } fmt::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style); force->pair->write_data_all(fp); } @@ -407,7 +412,7 @@ void WriteData::atoms() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my atom data into buf @@ -420,12 +425,12 @@ void WriteData::atoms() int tmp,recvrow; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fmt::print(fp,"\nAtoms # {}\n\n",atom->atom_style); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -460,7 +465,7 @@ void WriteData::velocities() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my velocity data into buf @@ -473,12 +478,12 @@ void WriteData::velocities() int tmp,recvrow; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nVelocities\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -513,7 +518,7 @@ void WriteData::bonds() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my bond data into buf @@ -527,12 +532,12 @@ void WriteData::bonds() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nBonds\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -568,7 +573,7 @@ void WriteData::angles() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my angle data into buf @@ -582,12 +587,12 @@ void WriteData::angles() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nAngles\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -623,7 +628,7 @@ void WriteData::dihedrals() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my dihedral data into buf @@ -637,12 +642,12 @@ void WriteData::dihedrals() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nDihedrals\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -678,7 +683,7 @@ void WriteData::impropers() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my improper data into buf @@ -692,12 +697,12 @@ void WriteData::impropers() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nImpropers\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -733,7 +738,7 @@ void WriteData::bonus(int flag) MPI_Allreduce(&nvalues,&maxvalues,1,MPI_INT,MPI_MAX,world); double *buf = nullptr; - if (me == 0) memory->create(buf,MAX(1,maxvalues),"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxvalues),"write_data:buf"); else memory->create(buf,MAX(1,nvalues),"write_data:buf"); // pack my bonus data into buf @@ -746,7 +751,7 @@ void WriteData::bonus(int flag) int tmp; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; @@ -755,7 +760,7 @@ void WriteData::bonus(int flag) if (flag == TRIANGLE) fputs("\nTriangles\n\n",fp); if (flag == BODY) fputs("\nBodies\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(buf,maxvalues,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -789,7 +794,7 @@ void WriteData::fix(Fix *ifix, int mth) MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my fix data into buf @@ -803,12 +808,12 @@ void WriteData::fix(Fix *ifix, int mth) int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; ifix->write_data_section_keyword(mth,fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); diff --git a/src/write_data.h b/src/write_data.h index ebaa97ffc0..b98fd6594d 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -31,12 +31,12 @@ class WriteData : public Command { void write(const std::string &); private: - int me, nprocs; int pairflag; int coeffflag; int fixflag; int triclinic_general; int lmapflag; + int noinitflag; FILE *fp; bigint nbonds_local, nbonds; bigint nangles_local, nangles; diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 8cd7dec88e..1932f08186 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -50,23 +50,41 @@ void WriteDump::command(int narg, char **arg) int dumpfreq = MAX(1, update->nsteps); dumpfreq += update->ntimestep % dumpfreq; + std::string dump_id = "WRITE_DUMP"; auto dumpargs = new char *[modindex + 2]; - dumpargs[0] = (char *) "WRITE_DUMP"; // dump id + dumpargs[0] = (char *) dump_id.c_str(); // dump id dumpargs[1] = arg[0]; // group dumpargs[2] = arg[1]; // dump style dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency - for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i]; + // copy arguments up to modify, but skip over "noinit" if present - Dump *dump = output->add_dump(modindex + 2, dumpargs); - if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); + int noinitwarn = 0; + for (int i = 2; i < modindex; ++i) { + if (strcmp(arg[i], "noinit") == 0) { + noinitwarn = 1; + } else { + dumpargs[i + 2 - noinitwarn] = arg[i]; + } + } + + auto *dump = output->add_dump(modindex + 2 - noinitwarn, dumpargs); + + try { + if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); + } catch (LAMMPSException &e) { + // delete dump after error and then rethrow the exception to avoid re-use of dump-ID error + dump = output->get_dump_by_id(dump_id); + if (dump) output->delete_dump(dump_id); + throw e; + } // write out one frame and then delete the dump again // set multifile_override for DumpImage so that filename needs no "*" if (strcmp(arg[1], "image") == 0) (dynamic_cast(dump))->multifile_override = 1; if (strcmp(arg[1], "cfg") == 0) (dynamic_cast(dump))->multifile_override = 1; - if ((update->first_update == 0) && (comm->me == 0)) + if ((update->first_update == 0) && (comm->me == 0) && (noinitwarn == 0)) error->warning(FLERR, "Calling write_dump before a full system init."); dump->init(); @@ -74,7 +92,7 @@ void WriteDump::command(int narg, char **arg) // delete the Dump instance and local storage - output->delete_dump(dumpargs[0]); + output->delete_dump(dump_id); delete[] dumpargs[3]; delete[] dumpargs; } diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 7abf8f1e67..ce7805bc2e 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 1.6.5 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.7 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) @@ -198,8 +198,37 @@ if(BUILD_OMP) target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX) endif() +# build LAMMPS-GUI and LAMMPS as flatpak, if tools are installed +find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") +find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") +if(FLATPAK_COMMAND AND FLATPAK_BUILDER) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") + set(FLATPAK_BUNDLE "LAMMPS_GUI-Linux-amd64-${LAMMPS_RELEASE}.flatpak") + add_custom_target(flatpak + COMMAND ${FLATPAK_COMMAND} --user remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo + COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --repo=${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo + --install-deps-from=flathub --state-dir=${CMAKE_CURRENT_BINARY_DIR} + --user --ccache --default-branch=${LAMMPS_RELEASE} + flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose + ${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo + ${FLATPAK_BUNDLE} org.lammps.lammps-gui ${LAMMPS_RELEASE} + COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" + BYPRODUCT ${FLATPAK_BUNDLE} + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + ) +else() + add_custom_target(flatpak + COMMAND ${CMAKE_COMMAND} -E echo "The flatpak and flatpak-builder commands required to build a LAMMPS-GUI flatpak bundle were not found. Skipping.") +endif() + # when compiling on macOS, create an "app bundle" if(APPLE) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") set_target_properties(lammps-gui PROPERTIES MACOSX_BUNDLE_INFO_PLIST ${LAMMPS_DIR}/cmake/packaging/MacOSXBundleInfo.plist.in MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION} @@ -247,14 +276,17 @@ if(APPLE) set(FFMPEG_TARGET copy-ffmpeg) endif() add_custom_target(dmg - COMMAND ${LAMMPS_DIR}/cmake/packaging/build_macos_dmg.sh + COMMAND ${LAMMPS_DIR}/cmake/packaging/build_macos_dmg.sh ${LAMMPS_RELEASE} DEPENDS complete-bundle ${FFMPEG_TARGET} COMMENT "Create Drag-n-Drop installer disk image from app bundle" - BYPRODUCT LAMMPS-macOS-multiarch.dmg + BYPRODUCT LAMMPS-macOS-multiarch-${LAMMPS_VERSION}.dmg WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) # settings or building on Windows with Visual Studio elseif(MSVC) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES $ TYPE BIN) if(BUILD_SHARED_LIBS) @@ -269,6 +301,9 @@ elseif(MSVC) get_filename_component(INSTNAME ${CMAKE_INSTALL_PREFIX} NAME) install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\" -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)") elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES $ TYPE BIN) if(BUILD_SHARED_LIBS) @@ -276,14 +311,18 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) endif() install(FILES $ TYPE BIN) add_custom_target(zip - COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} + COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} ${LAMMPS_RELEASE} DEPENDS lmp lammps-gui COMMENT "Create zip file with windows binaries" - BYPRODUCT LAMMPS-Win10-amd64.zip + BYPRODUCT LAMMPS-Win10-amd64-${LAMMPS_VERSION}.zip WORKING_DIRECTORY ${CMAKE_BINARY_DIR}) elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.appdata.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/appdata/) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/packages/) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/text/x-application-lammps.xml) install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/icons/hicolor DESTINATION ${CMAKE_INSTALL_DATADIR}/icons/) @@ -307,11 +346,12 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) message(WARNING "Unresolved dependencies detected: ${_u_deps}") endif() ]] ) + add_custom_target(tgz - COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh + COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh ${LAMMPS_RELEASE} DEPENDS lammps-gui - COMMENT "Create compressed tar file of LAMMPS with dependent libraries and wrapper" - BYPRODUCT LAMMPS-Linux-amd64.tar.gz + COMMENT "Create compressed tar file of LAMMPS-GUI with dependent libraries and wrapper" + BYPRODUCT LAMMPS-Linux-amd64-${LAMMPS_RELEASE}.tar.gz WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) endif() diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index bef30c1309..9485368374 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -4,7 +4,11 @@ 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 -- bundle LAMMPS tutorial input files +- 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 + 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: diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index 37a26c8b57..11a8980d5f 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -90,7 +90,7 @@ public: int get_index() const { return index; }; int get_count() const { return series->count(); } - const char *get_title() const { return series->name().toLocal8Bit(); } + QString get_title() const { return series->name(); } double get_step(int index) const { return (index < 0) ? 0.0 : series->at(index).x(); } double get_data(int index) const { return (index < 0) ? 0.0 : series->at(index).y(); } diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index 36a811b92d..fd86b5199e 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -14,6 +14,7 @@ #include "codeeditor.h" #include "fileviewer.h" #include "lammpsgui.h" +#include "lammpswrapper.h" #include "linenumberarea.h" #include @@ -142,10 +143,12 @@ CodeEditor::CodeEditor(QWidget *parent) : minimize_comp(new QCompleter(this)), variable_comp(new QCompleter(this)), units_comp(new QCompleter(this)), group_comp(new QCompleter(this)), varname_comp(new QCompleter(this)), fixid_comp(new QCompleter(this)), - compid_comp(new QCompleter(this)), file_comp(new QCompleter(this)), highlight(NO_HIGHLIGHT) + compid_comp(new QCompleter(this)), file_comp(new QCompleter(this)), + extra_comp(new QCompleter(this)), highlight(NO_HIGHLIGHT) { help_action = new QShortcut(QKeySequence::fromString("Ctrl+?"), parent); connect(help_action, &QShortcut::activated, this, &CodeEditor::get_help); + docver = ""; // set up completer class (without a model currently) #define COMPLETER_SETUP(completer) \ @@ -178,6 +181,7 @@ CodeEditor::CodeEditor(QWidget *parent) : COMPLETER_SETUP(fixid_comp); COMPLETER_SETUP(compid_comp); COMPLETER_SETUP(file_comp); + COMPLETER_SETUP(extra_comp); #undef COMPLETER_SETUP // initialize help system @@ -246,6 +250,7 @@ CodeEditor::~CodeEditor() delete fixid_comp; delete compid_comp; delete file_comp; + delete extra_comp; } int CodeEditor::lineNumberAreaWidth() @@ -394,6 +399,7 @@ COMPLETER_INIT_FUNC(integrate, Integrate) COMPLETER_INIT_FUNC(minimize, Minimize) COMPLETER_INIT_FUNC(variable, Variable) COMPLETER_INIT_FUNC(units, Units) +COMPLETER_INIT_FUNC(extra, Extra) #undef COMPLETER_INIT_FUNC @@ -768,10 +774,25 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) QString word = line.mid(begin, end - begin).trimmed(); QFileInfo fi(word); if (fi.exists() && fi.isFile()) { - auto *action = menu->addAction(QString("View file '%1'").arg(word)); - action->setIcon(QIcon(":/icons/document-open.png")); - action->setData(word); - connect(action, &QAction::triggered, this, &CodeEditor::view_file); + // check if file is a LAMMPS restart + char magic[16] = " "; + QFile file(word); + if (file.open(QIODevice::ReadOnly)) { + QDataStream in(&file); + in.readRawData(magic, 16); + file.close(); + } + if (strcmp(magic, LAMMPS_MAGIC) == 0) { + auto *action = menu->addAction(QString("Inspect restart file '%1'").arg(word)); + action->setIcon(QIcon(":/icons/document-open.png")); + action->setData(word); + connect(action, &QAction::triggered, this, &CodeEditor::inspect_file); + } else { + auto *action = menu->addAction(QString("View file '%1'").arg(word)); + action->setIcon(QIcon(":/icons/document-open.png")); + action->setData(word); + connect(action, &QAction::triggered, this, &CodeEditor::view_file); + } } } } @@ -1034,6 +1055,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; else if ((words[0] == "fitpod") || (words[0] == "molecule")) { if (selected.contains('/')) { if (popup && popup->isVisible()) popup->hide(); @@ -1082,6 +1105,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; if (current_comp) { current_comp->setCompletionPrefix(words[3].c_str()); @@ -1111,6 +1136,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; if (current_comp) { current_comp->setCompletionPrefix(selected); @@ -1159,12 +1186,30 @@ void CodeEditor::insertCompletedCommand(const QString &completion) setTextCursor(cursor); } +void CodeEditor::setDocver() +{ + LammpsWrapper *lammps = &qobject_cast(parent())->lammps; + docver = "/"; + if (lammps) { + QString git_branch = (const char *)lammps->extract_global("git_branch"); + if ((git_branch == "stable") || (git_branch == "maintenance")) { + docver = "/stable/"; + } else if (git_branch == "release") { + docver = "/"; + } else { + docver = "/latest/"; + } + } +} + void CodeEditor::get_help() { QString page, help; find_help(page, help); + if (docver.isEmpty()) setDocver(); if (!page.isEmpty()) - QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org/%1").arg(page))); + QDesktopServices::openUrl( + QUrl(QString("https://docs.lammps.org%1%2").arg(docver).arg(page))); } void CodeEditor::find_help(QString &page, QString &help) @@ -1215,8 +1260,9 @@ void CodeEditor::find_help(QString &page, QString &help) void CodeEditor::open_help() { auto *act = qobject_cast(sender()); + if (docver.isEmpty()) setDocver(); QDesktopServices::openUrl( - QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString()))); + QUrl(QString("https://docs.lammps.org%1%2").arg(docver).arg(act->data().toString()))); } void CodeEditor::open_url() @@ -1225,11 +1271,20 @@ void CodeEditor::open_url() QDesktopServices::openUrl(QUrl(act->data().toString())); } +// forward requests to view or inspect files to the corresponding LammpsGui methods + void CodeEditor::view_file() { - auto *act = qobject_cast(sender()); - auto *viewer = new FileViewer(act->data().toString()); - viewer->show(); + auto *act = qobject_cast(sender()); + auto *guimain = qobject_cast(parent()); + guimain->view_file(act->data().toString()); +} + +void CodeEditor::inspect_file() +{ + auto *act = qobject_cast(sender()); + auto *guimain = qobject_cast(parent()); + guimain->inspect_file(act->data().toString()); } // Local Variables: diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h index 873b13e302..a34b99cbce 100644 --- a/tools/lammps-gui/codeeditor.h +++ b/tools/lammps-gui/codeeditor.h @@ -64,6 +64,7 @@ public: void setMinimizeList(const QStringList &words); void setVariableList(const QStringList &words); void setUnitsList(const QStringList &words); + void setExtraList(const QStringList &words); void setGroupList(); void setVarNameList(); void setComputeIDList(); @@ -79,6 +80,7 @@ protected: void dropEvent(QDropEvent *event) override; void contextMenuEvent(QContextMenuEvent *event) override; void keyPressEvent(QKeyEvent *event) override; + void setDocver(); private slots: void updateLineNumberAreaWidth(int newBlockCount); @@ -88,6 +90,7 @@ private slots: void open_help(); void open_url(); void view_file(); + void inspect_file(); void reformatCurrentLine(); void runCompletion(); void insertCompletedCommand(const QString &completion); @@ -102,11 +105,12 @@ private: QCompleter *current_comp, *command_comp, *fix_comp, *compute_comp, *dump_comp, *atom_comp, *pair_comp, *bond_comp, *angle_comp, *dihedral_comp, *improper_comp, *kspace_comp, *region_comp, *integrate_comp, *minimize_comp, *variable_comp, *units_comp, *group_comp, - *varname_comp, *fixid_comp, *compid_comp, *file_comp; + *varname_comp, *fixid_comp, *compid_comp, *file_comp, *extra_comp; int highlight; bool reformat_on_return; bool automatic_completion; + QString docver; QMap cmd_map; QMap fix_map; diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp index 69bda7d91b..996c5eb890 100644 --- a/tools/lammps-gui/fileviewer.cpp +++ b/tools/lammps-gui/fileviewer.cpp @@ -16,6 +16,7 @@ #include "lammpsgui.h" #include +#include #include #include #include @@ -28,7 +29,7 @@ #include #include -FileViewer::FileViewer(const QString &_filename, QWidget *parent) : +FileViewer::FileViewer(const QString &_filename, QString title, QWidget *parent) : QPlainTextEdit(parent), fileName(_filename) { auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this); @@ -98,7 +99,10 @@ FileViewer::FileViewer(const QString &_filename, QWidget *parent) : setLineWrapMode(NoWrap); setMinimumSize(800, 500); setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); - setWindowTitle("LAMMPS-GUI - Viewer - " + fileName); + if (title.isEmpty()) + setWindowTitle("LAMMPS-GUI - Viewer - " + fileName); + else + setWindowTitle(title); } void FileViewer::quit() diff --git a/tools/lammps-gui/fileviewer.h b/tools/lammps-gui/fileviewer.h index d52fa15a12..f137e25a66 100644 --- a/tools/lammps-gui/fileviewer.h +++ b/tools/lammps-gui/fileviewer.h @@ -20,7 +20,7 @@ class FileViewer : public QPlainTextEdit { Q_OBJECT public: - FileViewer(const QString &filename, QWidget *parent = nullptr); + FileViewer(const QString &filename, QString title = "", QWidget *parent = nullptr); private slots: void quit(); diff --git a/tools/lammps-gui/help_index.table b/tools/lammps-gui/help_index.table index 5aa9e13dda..a17b24fef5 100644 --- a/tools/lammps-gui/help_index.table +++ b/tools/lammps-gui/help_index.table @@ -20,6 +20,8 @@ angle_cosine_shift_exp.html angle_style cosine/shift/exp angle_cosine_shift_exp.html angle_style cosine/shift/exp/omp angle_cosine_shift.html angle_style cosine/shift angle_cosine_shift.html angle_style cosine/shift/omp +angle_cosine_squared_restricted.html angle_style cosine/squared/restricted +angle_cosine_squared_restricted.html angle_style cosine/squared/restricted/omp angle_cosine_squared.html angle_style cosine/squared angle_cosine_squared.html angle_style cosine/squared/omp angle_cross.html angle_style cross @@ -35,6 +37,7 @@ angle_harmonic.html angle_style harmonic/intel angle_harmonic.html angle_style harmonic/kk angle_harmonic.html angle_style harmonic/omp angle_hybrid.html angle_style hybrid +angle_hybrid.html angle_style hybrid/kk angle_lepton.html angle_style lepton angle_lepton.html angle_style lepton/omp angle_mesocnt.html angle_style mesocnt @@ -43,6 +46,7 @@ angle_none.html angle_style none angle_quartic.html angle_style quartic angle_quartic.html angle_style quartic/omp angle_spica.html angle_style spica +angle_spica.html angle_style spica/kk angle_spica.html angle_style spica/omp angle_style.html angle_style angle_table.html angle_style table @@ -150,6 +154,7 @@ bond_harmonic_shift_cut.html bond_style harmonic/shift/cut/omp bond_harmonic_shift.html bond_style harmonic/shift bond_harmonic_shift.html bond_style harmonic/shift/omp bond_hybrid.html bond_style hybrid +bond_hybrid.html bond_style hybrid/kk bond_lepton.html bond_style lepton bond_lepton.html bond_style lepton/omp bond_mesocnt.html bond_style mesocnt @@ -164,6 +169,7 @@ bond_oxdna.html bond_style oxdna/fene bond_oxdna.html bond_style oxrna2/fene bond_quartic.html bond_style quartic bond_quartic.html bond_style quartic/omp +bond_rheo_shell.html bond_style rheo/shell bond_special.html bond_style special bond_style.html bond_style bond_table.html bond_style table @@ -260,6 +266,10 @@ compute_pair.html compute pair compute_pe_atom.html compute pe/atom compute_pe.html compute pe compute_plasticity_atom.html compute plasticity/atom +compute_pod_atom.html compute pod/atom +compute_pod_atom.html compute podd/atom +compute_pod_atom.html compute pod/global +compute_pod_atom.html compute pod/local compute_pressure_alchemy.html compute pressure/alchemy compute_pressure.html compute pressure compute_pressure_uef.html compute pressure/uef @@ -275,6 +285,7 @@ compute_reaxff_atom.html compute reaxff/atom/kk compute_reduce_chunk.html compute reduce/chunk compute_reduce.html compute reduce compute_reduce.html compute reduce/region +compute_rheo_property_atom.html compute rheo/property/atom compute_rigid_local.html compute rigid/local compute.html compute compute_saed.html compute saed @@ -360,6 +371,7 @@ delete_bonds.html delete_bonds dielectric.html dielectric dihedral_charmm.html dihedral_style charmm dihedral_charmm.html dihedral_style charmmfsw +dihedral_charmm.html dihedral_style charmmfsw/kk dihedral_charmm.html dihedral_style charmm/intel dihedral_charmm.html dihedral_style charmm/kk dihedral_charmm.html dihedral_style charmm/omp @@ -369,6 +381,7 @@ dihedral_class2.html dihedral_style class2/omp dihedral_coeff.html dihedral_coeff dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp/omp +dihedral_cosine_squared_restricted.html dihedral_style cosine/squared/restricted dihedral_fourier.html dihedral_style fourier dihedral_fourier.html dihedral_style fourier/intel dihedral_fourier.html dihedral_style fourier/omp @@ -379,6 +392,7 @@ dihedral_harmonic.html dihedral_style harmonic/omp dihedral_helix.html dihedral_style helix dihedral_helix.html dihedral_style helix/omp dihedral_hybrid.html dihedral_style hybrid +dihedral_hybrid.html dihedral_style hybrid/kk dihedral_lepton.html dihedral_style lepton dihedral_lepton.html dihedral_style lepton/omp dihedral_multi_harmonic.html dihedral_style multi/harmonic @@ -443,6 +457,7 @@ fix_acks2_reaxff.html fix acks2/reaxff/kk fix_adapt_fep.html fix adapt/fep fix_adapt.html fix adapt fix_addforce.html fix addforce +fix_add_heat.html fix add/heat fix_addtorque.html fix addtorque fix_alchemy.html fix alchemy fix_amoeba_bitorsion.html fix amoeba/bitorsion @@ -475,6 +490,7 @@ fix_cmap.html fix cmap fix_colvars.html fix colvars fix_controller.html fix controller fix_damping_cundall.html fix damping/cundall +fix_deform_pressure.html fix deform/pressure fix_deform.html fix deform fix_deform.html fix deform/kk fix_deposit.html fix deposit @@ -667,6 +683,11 @@ fix_reaxff_species.html fix reaxff/species fix_reaxff_species.html fix reaxff/species/kk fix_recenter.html fix recenter fix_restrain.html fix restrain +fix_rheo_oxidation.html fix rheo/oxidation +fix_rheo_pressure.html fix rheo/pressure +fix_rheo.html fix rheo +fix_rheo_thermal.html fix rheo/thermal +fix_rheo_viscosity.html fix rheo/viscosity fix_rhok.html fix rhok fix_rigid_meso.html fix rigid/meso fix_rigid.html fix rigid @@ -741,6 +762,8 @@ fix_wall_body_polygon.html fix wall/body/polygon fix_wall_body_polyhedron.html fix wall/body/polyhedron fix_wall_ees.html fix wall/ees fix_wall_ees.html fix wall/region/ees +fix_wall_flow.html fix wall/flow +fix_wall_flow.html fix wall/flow/kk fix_wall_gran_region.html fix wall/gran/region fix_wall_gran.html fix wall/gran fix_wall_gran.html fix wall/gran/kk @@ -784,6 +807,7 @@ improper_harmonic.html improper_style harmonic/intel improper_harmonic.html improper_style harmonic/kk improper_harmonic.html improper_style harmonic/omp improper_hybrid.html improper_style hybrid +improper_hybrid.html improper_style hybrid/kk improper_inversion_harmonic.html improper_style inversion/harmonic improper_none.html improper_style none improper_ring.html improper_style ring @@ -937,6 +961,7 @@ pair_charmm.html pair_style lj/charmm/coul/msm pair_charmm.html pair_style lj/charmm/coul/msm/omp pair_charmm.html pair_style lj/charmmfsw/coul/charmmfsh pair_charmm.html pair_style lj/charmmfsw/coul/long +pair_charmm.html pair_style lj/charmmfsw/coul/long/kk pair_class2.html pair_style lj/class2 pair_class2.html pair_style lj/class2/coul/cut pair_class2.html pair_style lj/class2/coul/cut/kk @@ -1024,6 +1049,8 @@ pair_dipole.html pair_style lj/long/dipole/long pair_dipole.html pair_style lj/sf/dipole/sf pair_dipole.html pair_style lj/sf/dipole/sf/gpu pair_dipole.html pair_style lj/sf/dipole/sf/omp +pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long +pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long/gpu pair_dpd_ext.html pair_style dpd/ext pair_dpd_ext.html pair_style dpd/ext/kk pair_dpd_ext.html pair_style dpd/ext/omp @@ -1132,9 +1159,14 @@ pair_hbond_dreiding.html pair_style hbond/dreiding/morse/omp pair_hdnnp.html pair_style hdnnp pair_hybrid.html pair_style hybrid pair_hybrid.html pair_style hybrid/kk +pair_hybrid.html pair_style hybrid/molecular +pair_hybrid.html pair_style hybrid/molecular/omp +pair_hybrid.html pair_style hybrid/omp pair_hybrid.html pair_style hybrid/overlay pair_hybrid.html pair_style hybrid/overlay/kk +pair_hybrid.html pair_style hybrid/overlay/omp pair_hybrid.html pair_style hybrid/scaled +pair_hybrid.html pair_style hybrid/scaled/omp pair_ilp_graphene_hbn.html pair_style ilp/graphene/hbn pair_ilp_graphene_hbn.html pair_style ilp/graphene/hbn/opt pair_ilp_tmd.html pair_style ilp/tmd @@ -1292,6 +1324,8 @@ pair_pace.html pair_style pace pair_pace.html pair_style pace/extrapolation pair_pace.html pair_style pace/extrapolation/kk pair_pace.html pair_style pace/kk +pair_pedone.html pair_style pedone +pair_pedone.html pair_style pedone/omp pair_peri.html pair_style peri/eps pair_peri.html pair_style peri/lps pair_peri.html pair_style peri/lps/omp @@ -1299,6 +1333,7 @@ pair_peri.html pair_style peri/pmb pair_peri.html pair_style peri/pmb/omp pair_peri.html pair_style peri/ves pair_pod.html pair_style pod +pair_pod.html pair_style pod/kk pair_polymorphic.html pair_style polymorphic pair_python.html pair_style python pair_quip.html pair_style quip @@ -1306,9 +1341,13 @@ pair_rann.html pair_style rann pair_reaxff.html pair_style reaxff pair_reaxff.html pair_style reaxff/kk pair_reaxff.html pair_style reaxff/omp +pair_rebomos.html pair_style rebomos +pair_rebomos.html pair_style rebomos/omp pair_resquared.html pair_style resquared pair_resquared.html pair_style resquared/gpu pair_resquared.html pair_style resquared/omp +pair_rheo.html pair_style rheo +pair_rheo_solid.html pair_style rheo/solid pair_saip_metal.html pair_style saip/metal pair_saip_metal.html pair_style saip/metal/opt pair_sdpd_taitwater_isothermal.html pair_style sdpd/taitwater/isothermal @@ -1324,6 +1363,7 @@ pair_snap.html pair_style snap/intel pair_snap.html pair_style snap/kk pair_soft.html pair_style soft pair_soft.html pair_style soft/gpu +pair_soft.html pair_style soft/kk pair_soft.html pair_style soft/omp pair_sph_heatconduction.html pair_style sph/heatconduction pair_sph_heatconduction.html pair_style sph/heatconduction/gpu @@ -1337,6 +1377,7 @@ pair_sph_taitwater.html pair_style sph/taitwater/gpu pair_spica.html pair_style lj/spica pair_spica.html pair_style lj/spica/coul/long pair_spica.html pair_style lj/spica/coul/long/gpu +pair_spica.html pair_style lj/spica/coul/long/kk pair_spica.html pair_style lj/spica/coul/long/omp pair_spica.html pair_style lj/spica/coul/msm pair_spica.html pair_style lj/spica/coul/msm/omp @@ -1390,6 +1431,8 @@ pair_thole.html pair_style thole pair_threebody_table.html pair_style threebody/table pair_tracker.html pair_style tracker pair_tri_lj.html pair_style tri/lj +pair_uf3.html pair_style uf3 +pair_uf3.html pair_style uf3/kk pair_ufm.html pair_style ufm pair_ufm.html pair_style ufm/gpu pair_ufm.html pair_style ufm/omp diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index bc158f3bb5..47d09f4515 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -13,6 +13,7 @@ #include "helpers.h" +#include #include #include #include @@ -66,6 +67,23 @@ bool has_exe(const QString &exe) return false; // Not found! } +// recursively remove all contents from a directory + +void purge_directory(const QString &dir) +{ + QDir directory(dir); + + directory.setFilter(QDir::AllEntries | QDir::NoDotAndDotDot); + const auto &entries = directory.entryList(); + for (auto &entry : entries) { + if (!directory.remove(entry)) { + directory.cd(entry); + directory.removeRecursively(); + directory.cdUp(); + } + } +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/helpers.h b/tools/lammps-gui/helpers.h index a88233b0f3..b22b6e72c4 100644 --- a/tools/lammps-gui/helpers.h +++ b/tools/lammps-gui/helpers.h @@ -25,6 +25,9 @@ extern char *mystrdup(const QString &text); // find if executable is in path extern bool has_exe(const QString &exe); +// recursively purge a directory +extern void purge_directory(const QString &dir); + #endif // Local Variables: // c-basic-offset: 4 diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index d6c1102285..3f79c7a73e 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -23,7 +23,7 @@ Highlighter::Highlighter(QTextDocument *parent) : "thermo|print|thermo_style|" "timer|pair_write|bond_write|angle_write|dihedral_write)\\s+(\\S+)")), isOutput2(QStringLiteral("^\\s*(write_dump|shell|thermo_modify)\\s+(\\S+)\\s+(\\S+)")), - isRead(QStringLiteral("^\\s*(include|read_restart|read_data|read_dump|molecule)")), + isRead(QStringLiteral("^\\s*(include|read_restart|read_data|read_dump|molecule|geturl)\\s+(\\S+)")), isStyle(QStringLiteral("^\\s*(fix|compute|dump)\\s+(\\S+)\\s+(\\S+)\\s+(\\S+)")), isForce(QStringLiteral( "^\\s*(pair_style|bond_style|angle_style|dihedral_style|improper_style|kspace_style|pair_" diff --git a/tools/lammps-gui/icons/image-shiny.png b/tools/lammps-gui/icons/image-shiny.png new file mode 100644 index 0000000000..33cd7502b3 Binary files /dev/null and b/tools/lammps-gui/icons/image-shiny.png differ diff --git a/tools/lammps-gui/icons/tutorial-logo.png b/tools/lammps-gui/icons/tutorial-logo.png new file mode 100644 index 0000000000..f6add08d3b Binary files /dev/null and b/tools/lammps-gui/icons/tutorial-logo.png differ diff --git a/tools/lammps-gui/icons/tutorial1-logo.png b/tools/lammps-gui/icons/tutorial1-logo.png new file mode 100644 index 0000000000..d54cda9113 Binary files /dev/null and b/tools/lammps-gui/icons/tutorial1-logo.png differ diff --git a/tools/lammps-gui/icons/tutorial2-logo.png b/tools/lammps-gui/icons/tutorial2-logo.png new file mode 100644 index 0000000000..dc661decb3 Binary files /dev/null and b/tools/lammps-gui/icons/tutorial2-logo.png differ diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 0894855a02..67f6dd0e48 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -23,7 +23,9 @@ #include #include #include +#include #include +#include #include #include #include @@ -131,7 +133,7 @@ static int get_pte_from_mass(double mass) static const QString blank(" "); -ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : +ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, 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), @@ -150,9 +152,11 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge QSettings settings; - vdwfactor = 0.5; - auto pix = QPixmap(":/icons/emblem-photos.png"); + vdwfactor = 0.5; + shinyfactor = 0.6; + auto pix = QPixmap(":/icons/emblem-photos.png"); xcenter = ycenter = zcenter = 0.5; + auto bsize = QFontMetrics(QApplication::font()).size(Qt::TextSingleLine, "Height: 200"); auto *renderstatus = new QLabel(QString()); renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio)); @@ -163,22 +167,26 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge auto *xval = new QSpinBox; xval->setRange(100, 10000); xval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); - xval->setValue(settings.value("xsize", "800").toInt()); + xval->setValue(settings.value("xsize", "600").toInt()); xval->setObjectName("xsize"); xval->setToolTip("Set rendered image width"); + xval->setMinimumSize(bsize); auto *yval = new QSpinBox; yval->setRange(100, 10000); yval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); yval->setValue(settings.value("ysize", "600").toInt()); yval->setObjectName("ysize"); yval->setToolTip("Set rendered image height"); + yval->setMinimumSize(bsize); settings.endGroup(); connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); // workaround for incorrect highlight bug on macOS - auto *dummy = new QPushButton(QIcon(), ""); - dummy->hide(); + auto *dummy1 = new QPushButton(QIcon(), ""); + dummy1->hide(); + auto *dummy2 = new QPushButton(QIcon(), ""); + dummy2->hide(); auto *dossao = new QPushButton(QIcon(":/icons/hd-img.png"), ""); dossao->setCheckable(true); @@ -188,6 +196,10 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge doanti->setCheckable(true); doanti->setToolTip("Toggle anti-aliasing"); doanti->setObjectName("antialias"); + auto *doshiny = new QPushButton(QIcon(":/icons/image-shiny.png"), ""); + doshiny->setCheckable(true); + doshiny->setToolTip("Toggle shininess"); + doshiny->setObjectName("shiny"); auto *dovdw = new QPushButton(QIcon(":/icons/vdw-style.png"), ""); dovdw->setCheckable(true); dovdw->setToolTip("Toggle VDW style representation"); @@ -229,32 +241,41 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge combo->addItem(gname); } - auto *menuLayout = new QHBoxLayout; + auto *menuLayout = new QHBoxLayout; + auto *buttonLayout = new QHBoxLayout; + auto *topLayout = new QVBoxLayout; + topLayout->addLayout(menuLayout); + topLayout->addLayout(buttonLayout); + menuLayout->addWidget(menuBar); menuLayout->addWidget(renderstatus); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); menuLayout->addWidget(yval); - menuLayout->addWidget(dummy); - menuLayout->addWidget(dossao); - menuLayout->addWidget(doanti); - menuLayout->addWidget(dovdw); - menuLayout->addWidget(dobox); - menuLayout->addWidget(doaxes); - menuLayout->addWidget(zoomin); - menuLayout->addWidget(zoomout); - menuLayout->addWidget(rotleft); - menuLayout->addWidget(rotright); - menuLayout->addWidget(rotup); - menuLayout->addWidget(rotdown); - menuLayout->addWidget(recenter); - menuLayout->addWidget(reset); + menuLayout->addWidget(dummy1); menuLayout->addWidget(new QLabel(" Group: ")); menuLayout->addWidget(combo); + buttonLayout->addWidget(dummy2); + buttonLayout->addWidget(dossao); + buttonLayout->addWidget(doanti); + buttonLayout->addWidget(doshiny); + buttonLayout->addWidget(dovdw); + buttonLayout->addWidget(dobox); + buttonLayout->addWidget(doaxes); + buttonLayout->addWidget(zoomin); + buttonLayout->addWidget(zoomout); + buttonLayout->addWidget(rotleft); + buttonLayout->addWidget(rotright); + buttonLayout->addWidget(rotup); + buttonLayout->addWidget(rotdown); + buttonLayout->addWidget(recenter); + buttonLayout->addWidget(reset); + buttonLayout->addStretch(1); connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao); connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti); + connect(doshiny, &QPushButton::released, this, &ImageViewer::toggle_shiny); connect(dovdw, &QPushButton::released, this, &ImageViewer::toggle_vdw); connect(dobox, &QPushButton::released, this, &ImageViewer::toggle_box); connect(doaxes, &QPushButton::released, this, &ImageViewer::toggle_axes); @@ -268,7 +289,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge connect(reset, &QPushButton::released, this, &ImageViewer::reset_view); connect(combo, SIGNAL(currentIndexChanged(int)), this, SLOT(change_group(int))); - mainLayout->addLayout(menuLayout); + mainLayout->addLayout(topLayout); mainLayout->addWidget(scrollArea); setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); setWindowTitle(QString("LAMMPS-GUI - Image Viewer - ") + QFileInfo(fileName).fileName()); @@ -278,6 +299,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge // layout has not yet be established, so we need to fix up some pushbutton // properties directly since lookup in reset_view() will have failed dobox->setChecked(showbox); + doshiny->setChecked(shinyfactor > 0.4); dovdw->setChecked(vdwfactor > 1.0); dovdw->setEnabled(useelements || usediameter || usesigma); doaxes->setChecked(showaxes); @@ -296,16 +318,17 @@ void ImageViewer::reset_view() { QSettings settings; settings.beginGroup("snapshot"); - xsize = settings.value("xsize", "800").toInt(); - ysize = settings.value("ysize", "600").toInt(); - zoom = settings.value("zoom", 1.0).toDouble(); - hrot = settings.value("hrot", 60).toInt(); - vrot = settings.value("vrot", 30).toInt(); - vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5; - showbox = settings.value("box", true).toBool(); - showaxes = settings.value("axes", false).toBool(); - usessao = settings.value("ssao", false).toBool(); - antialias = settings.value("antialias", false).toBool(); + xsize = settings.value("xsize", "600").toInt(); + ysize = settings.value("ysize", "600").toInt(); + zoom = settings.value("zoom", 1.0).toDouble(); + hrot = settings.value("hrot", 60).toInt(); + vrot = settings.value("vrot", 30).toInt(); + shinyfactor = settings.value("shinystyle", true).toBool() ? 0.6 : 0.2; + vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5; + showbox = settings.value("box", true).toBool(); + showaxes = settings.value("axes", false).toBool(); + usessao = settings.value("ssao", false).toBool(); + antialias = settings.value("antialias", false).toBool(); xcenter = ycenter = zcenter = 0.5; settings.endGroup(); @@ -320,6 +343,8 @@ void ImageViewer::reset_view() if (button) button->setChecked(usessao); button = findChild("antialias"); if (button) button->setChecked(antialias); + button = findChild("shiny"); + if (button) button->setChecked(shinyfactor > 0.4); button = findChild("vdw"); if (button) button->setChecked(vdwfactor > 1.0); button = findChild("box"); @@ -358,6 +383,17 @@ void ImageViewer::toggle_anti() createImage(); } +void ImageViewer::toggle_shiny() +{ + auto *button = qobject_cast(sender()); + if (shinyfactor > 0.4) + shinyfactor = 0.2; + else + shinyfactor = 0.6; + button->setChecked(shinyfactor > 0.4); + createImage(); +} + void ImageViewer::toggle_vdw() { auto *button = qobject_cast(sender()); @@ -455,7 +491,7 @@ void ImageViewer::cmd_to_clipboard() QString dumpcmd = "dump viz "; dumpcmd += words[1] + " image 100 myimage-*.ppm"; for (int i = 4; i < modidx; ++i) - dumpcmd += blank + words[i]; + if (words[i] != "noinit") dumpcmd += blank + words[i]; dumpcmd += '\n'; dumpcmd += "dump_modify viz pad 9"; @@ -508,12 +544,14 @@ void ImageViewer::createImage() // use Lennard-Jones sigma for radius, if available usesigma = false; const char *pair_style = (const char *)lammps->extract_global("pair_style"); - if (!useelements && pair_style && (strncmp(pair_style, "lj/", 3) == 0)) { + if (!useelements && !usediameter && pair_style && (strncmp(pair_style, "lj/", 3) == 0)) { double **sigma = (double **)lammps->extract_pair("sigma"); if (sigma) { usesigma = true; - for (int i = 1; i <= ntypes; ++i) - adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * sigma[i][i]); + for (int i = 1; i <= ntypes; ++i) { + if (sigma[i][i] > 0.0) + adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * sigma[i][i]); + } } } // adjust pushbutton state and clear adiams string to disable VDW display, if needed @@ -526,17 +564,20 @@ void ImageViewer::createImage() if (button) button->setEnabled(false); } + // color if (useelements) dumpcmd += blank + "element"; else dumpcmd += blank + settings.value("color", "type").toString(); + + // diameter if (usediameter && (vdwfactor > 1.0)) dumpcmd += blank + "diameter"; else dumpcmd += blank + settings.value("diameter", "type").toString(); dumpcmd += QString(" size %1 %2").arg(xsize).arg(ysize); dumpcmd += QString(" zoom %1").arg(zoom); - dumpcmd += " shiny 0.5 "; + dumpcmd += QString(" shiny %1 ").arg(shinyfactor); dumpcmd += QString(" fsaa %1").arg(antialias ? "yes" : "no"); if (nbondtypes > 0) { if (vdwfactor > 1.0) @@ -559,6 +600,7 @@ void ImageViewer::createImage() dumpcmd += " axes no 0.0 0.0"; dumpcmd += QString(" center s %1 %2 %3").arg(xcenter).arg(ycenter).arg(zcenter); + dumpcmd += " noinit"; dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString(); dumpcmd += " backcolor " + settings.value("background", "black").toString(); if (useelements) dumpcmd += blank + elements + blank + adiams + blank; diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index f9b935640e..aa2ade2bd9 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -34,7 +34,7 @@ class ImageViewer : public QDialog { Q_OBJECT public: - explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, + explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "", QWidget *parent = nullptr); private slots: @@ -46,6 +46,7 @@ private slots: void reset_view(); void toggle_ssao(); void toggle_anti(); + void toggle_shiny(); void toggle_vdw(); void toggle_box(); void toggle_axes(); @@ -90,7 +91,7 @@ private: QString last_dump_cmd; int xsize, ysize; int hrot, vrot; - double zoom, vdwfactor; + double zoom, vdwfactor, shinyfactor; double xcenter, ycenter, zcenter; bool showbox, showaxes, antialias, usessao, useelements, usediameter, usesigma; }; diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml new file mode 100644 index 0000000000..1ceac968b1 --- /dev/null +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -0,0 +1,68 @@ + + + lammps-gui.desktop + CC-BY-3.0 + GPL-2.0 + LAMMPS-GUI + + Graphical interface to edit, run, plot, and visualize simulations with the LAMMPS MD code + + + +

LAMMPS-GUI is an editor customized for editing input files for the LAMMPS MD simulation software. It also includes LAMMPS and thus can run it directly from the GUI. Furthermore it has facilities to create or view and animate snapshot images, monitor and plot thermodynamic properties and show the console output of the running simulation.

+ + + + https://docs.lammps.org/_images/lammps-gui-main.png + LAMMPS-GUI main editor window + + + https://docs.lammps.org/_images/lammps-gui-log.png + LAMMPS-GUI output window + + + https://docs.lammps.org/_images/lammps-gui-chart.png + LAMMPS-GUI chart window + + + https://docs.lammps.org/_images/lammps-gui-slideshow.png + LAMMPS-GUI slideshow window + + + https://docs.lammps.org/_images/lammps-gui-image.png + LAMMPS-GUI snapshot image window + + + + https://www.lammps.org/ + https://github.com/lammps/lammps/issues + https://docs.lammps.org/stable/ + + packages@lammps.org + Axel Kohlmeyer + LAMMPS + + Molecular Dynamics + Physics + Editor + N-body + + + + lammps-gui + lmp + + + + + + Add wizards for setting up LAMMPS tutorials + + + + + First version packaged in flatpak format + + + + diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d42d59bca2..d39e569e3a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -26,14 +26,20 @@ #include "stdcapture.h" #include "ui_lammpsgui.h" +#include +#include #include #include +#include #include +#include #include #include #include +#include #include #include +#include #include #include #include @@ -41,12 +47,16 @@ #include #include #include +#include #include #include #include #include #include +#include +#include +#include #include #include #include @@ -63,8 +73,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *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), - prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), runner(nullptr), - is_running(false), run_counter(0) + 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")); @@ -74,6 +84,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : qRegisterMetaTypeStreamOperators>("QList"); #endif + docver = ""; ui->setupUi(this); this->setCentralWidget(ui->textEdit); highlighter = new Highlighter(ui->textEdit->document()); @@ -82,6 +93,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : current_dir = QDir(".").absolutePath(); // use $HOME if we get dropped to "/" like on macOS if (current_dir == "/") current_dir = QDir::homePath(); + inspectList.clear(); #define stringify(x) myxstr(x) #define myxstr(x) #x @@ -137,8 +149,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : // check and initialize nthreads setting. Default is to use max if there // is no preference but do not override OMP_NUM_THREADS #if defined(_OPENMP) - // use maximum number of available threads unless OMP_NUM_THREADS was set - int nthreads = settings.value("nthreads", omp_get_max_threads()).toInt(); + // use up to 16 available threads unless OMP_NUM_THREADS was set + int nthreads = settings.value("nthreads", std::min(omp_get_max_threads(), 16)).toInt(); if (!qEnvironmentVariableIsSet("OMP_NUM_THREADS")) { qputenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str()); } @@ -152,19 +164,24 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : lammps_args.push_back(mystrdup("-log")); lammps_args.push_back(mystrdup("none")); + installEventFilter(this); + setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); - QFont all_font("Arial", -1); + QFont all_font; + all_font.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); all_font.setStyleHint(QFont::SansSerif, QFont::PreferOutline); - all_font.fromString(settings.value("allfont", all_font.toString()).toString()); settings.setValue("allfont", all_font.toString()); - QApplication::setFont(all_font); + setFont(all_font); - QFont text_font("Monospace", -1); + QFont text_font; + text_font.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); text_font.setStyleHint(QFont::Monospace, QFont::PreferOutline); - text_font.fromString(settings.value("textfont", text_font.toString()).toString()); + text_font.setFixedPitch(true); + settings.setValue("textfont", text_font.toString()); ui->textEdit->setFont(text_font); + ui->textEdit->document()->setDefaultFont(text_font); ui->textEdit->setMinimumSize(600, 400); varwindow = new QLabel(QString()); @@ -193,6 +210,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save); connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as); connect(ui->actionView, &QAction::triggered, this, &LammpsGui::view); + connect(ui->actionInspect, &QAction::triggered, this, &LammpsGui::inspect); connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit); connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy); connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut); @@ -204,11 +222,13 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run); connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables); connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image); + connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial_web); + connect(ui->actionTutorial1, &QAction::triggered, this, &LammpsGui::start_tutorial1); + connect(ui->actionTutorial2, &QAction::triggered, this, &LammpsGui::start_tutorial2); connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about); connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help); connect(ui->actionLAMMPS_GUI_Howto, &QAction::triggered, this, &LammpsGui::howto); connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual); - connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial); connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences); connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults); connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe); @@ -317,6 +337,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : style_list.sort(); ui->textEdit->setUnitsList(style_list); + style_list.clear(); + const char *extraargs[] = {"extra/atom/types", "extra/bond/types", + "extra/angle/types", "extra/dihedral/types", + "extra/improper/types", "extra/bond/per/atom", + "extra/angle/per/atom", "extra/dihedral/per/atom", + "extra/improper/per/atom", "extra/special/per/atom"}; + for (const auto *const extra : extraargs) + style_list << extra; + ui->textEdit->setExtraList(style_list); + ui->textEdit->setFileList(); #define ADD_STYLES(keyword, Type) \ @@ -355,7 +385,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : #undef ADD_STYLES settings.beginGroup("reformat"); - ui->textEdit->setReformatOnReturn(settings.value("return", true).toBool()); + ui->textEdit->setReformatOnReturn(settings.value("return", false).toBool()); ui->textEdit->setAutoComplete(settings.value("automatic", true).toBool()); settings.endGroup(); } @@ -401,12 +431,35 @@ void LammpsGui::view() view_file(fileName); } +void LammpsGui::inspect() +{ + QString fileName = QFileDialog::getOpenFileName(this, "Open the restart file"); + inspect_file(fileName); +} + void LammpsGui::open_recent() { auto *act = qobject_cast(sender()); if (act) open_file(act->data().toString()); } +void LammpsGui::get_directory() +{ + if (wizard) { + // figure out which wizard we are following + auto *line = wizard->findChild("t1_directory"); + if (!line) line = wizard->findChild("t2_directory"); + if (line) { + auto curdir = line->text(); + QFileDialog dialog(this, "Choose Directory for Tutorial Files", curdir); + dialog.setFileMode(QFileDialog::Directory); + dialog.setOption(QFileDialog::ShowDirsOnly, false); + dialog.exec(); + line->setText(dialog.directory().path()); + } + } +} + void LammpsGui::start_exe() { if (!lammps.extract_setting("box_exists")) return; @@ -571,6 +624,7 @@ void LammpsGui::update_variables() // open file and switch CWD to path of file void LammpsGui::open_file(const QString &fileName) { + purge_inspect_list(); if (ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -579,6 +633,7 @@ void LammpsGui::open_file(const QString &fileName) msg.setInformativeText("Do you want to save the file before opening a new file?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: @@ -661,6 +716,122 @@ void LammpsGui::view_file(const QString &fileName) } } +void LammpsGui::purge_inspect_list() +{ + for (auto item : inspectList) { + if (item->info) { + if (!item->info->isVisible()) { + delete item->info; + item->info = nullptr; + } + } + if (item->data) { + if (!item->data->isVisible()) { + delete item->data; + item->data = nullptr; + } + } + if (item->image) { + if (!item->image->isVisible()) { + delete item->image; + item->image = nullptr; + } + } + if (!item->image && !item->data && !item->info) inspectList.removeOne(item); + } +} + +// read restart file into LAMMPS instance and launch image viewer +void LammpsGui::inspect_file(const QString &fileName) +{ + QFile file(fileName); + auto shortName = QFileInfo(fileName).fileName(); + + purge_inspect_list(); + auto ilist = new InspectData; + ilist->info = nullptr; + ilist->data = nullptr; + ilist->image = nullptr; + inspectList.append(ilist); + + if (file.size() > 262144000L) { + QMessageBox msg; + msg.setWindowTitle(" Warning: Large Restart File "); + msg.setWindowIcon(windowIcon()); + msg.setText(QString("
The restart file ") + shortName + " is large
"); + QString details = "Inspecting the restart file %1 with LAMMPS-GUI may need an additional " + "%2 GB of free RAM (or more) to proceed"; + msg.setDetailedText(details.arg(shortName).arg(file.size() / 134217728.0)); + msg.setInformativeText("Do you want to continue?"); + msg.setIcon(QMessageBox::Question); + msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No); + msg.setDefaultButton(QMessageBox::No); + msg.setEscapeButton(QMessageBox::No); + msg.setFont(font()); + int rv = msg.exec(); + switch (rv) { + case QMessageBox::No: + return; + break; + case QMessageBox::Yes: // fallthrough + default: + // do nothing + break; + } + } + + if (!file.open(QIODevice::ReadOnly)) { + QMessageBox::warning(this, "Warning", + "Cannot open file " + fileName + ": " + file.errorString() + ".\n"); + return; + } + + char magic[16] = " "; + QDataStream in(&file); + in.readRawData(magic, 16); + file.close(); + if (strcmp(magic, LAMMPS_MAGIC) != 0) { + QMessageBox::warning(this, "Warning", + "File " + fileName + " is not a LAMMPS restart file.\n"); + return; + } + + // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running a simulation + if (!lammps.is_running()) { + + start_lammps(); + lammps.command("clear"); + lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit()); + capturer->BeginCapture(); + lammps.command("info system group compute fix"); + capturer->EndCapture(); + auto info = capturer->GetCapture(); + auto infolog = QString("%1.info.log").arg(fileName); + QFile dumpinfo(infolog); + if (dumpinfo.open(QIODevice::WriteOnly)) { + auto infodata = QString("%1.tmp.data").arg(fileName); + dumpinfo.write(info.c_str(), info.size()); + dumpinfo.close(); + auto *infoviewer = + new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName)); + infoviewer->show(); + ilist->info = infoviewer; + dumpinfo.remove(); + lammps.command(QString("write_data %1 pair ij noinit").arg(infodata).toLocal8Bit()); + auto *dataviewer = + new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName)); + dataviewer->show(); + ilist->data = dataviewer; + QFile(infodata).remove(); + auto *inspect_image = new ImageViewer( + fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName)); + inspect_image->setFont(font()); + inspect_image->show(); + ilist->image = inspect_image; + } + } +} + // write file and update CWD to its folder void LammpsGui::write_file(const QString &fileName) @@ -690,6 +861,7 @@ void LammpsGui::write_file(const QString &fileName) void LammpsGui::save() { + purge_inspect_list(); QString fileName = current_file; // If we don't have a filename from before, get one. if (fileName.isEmpty()) fileName = QFileDialog::getSaveFileName(this, "Save"); @@ -713,6 +885,7 @@ void LammpsGui::quit() lammpsstatus->hide(); lammps.finalize(); + autoSave(); if (ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -721,6 +894,7 @@ void LammpsGui::quit() msg.setInformativeText("Do you want to save the file before exiting?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: @@ -1002,6 +1176,8 @@ void LammpsGui::do_run(bool use_buffer) return; } + purge_inspect_list(); + autoSave(); if (!use_buffer && ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -1010,6 +1186,7 @@ void LammpsGui::do_run(bool use_buffer) msg.setInformativeText("Do you want to save the buffer before running LAMMPS?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: @@ -1217,6 +1394,50 @@ void LammpsGui::view_variables() } } +void LammpsGui::setDocver() +{ + QString git_branch = (const char *)lammps.extract_global("git_branch"); + if ((git_branch == "stable") || (git_branch == "maintenance")) { + docver = "/stable/"; + } else if (git_branch == "release") { + docver = "/"; + } else { + docver = "/latest/"; + } +} + +void LammpsGui::autoSave() +{ + // no need to auto-save, if the document has no name or is not modified. + QString fileName = current_file; + if (fileName.isEmpty()) return; + if (!ui->textEdit->document()->isModified()) return; + + // check preference + bool autosave = false; + QSettings settings; + settings.beginGroup("reformat"); + autosave = settings.value("autosave", false).toBool(); + settings.endGroup(); + + if (autosave) write_file(fileName); +} + +void LammpsGui::setFont(const QFont &newfont) +{ + QMainWindow::setFont(newfont); + if (ui) { + ui->textEdit->setFont(newfont); + ui->menubar->setFont(newfont); + ui->menuFile->setFont(newfont); + ui->menuEdit->setFont(newfont); + ui->menu_Run->setFont(newfont); + ui->menu_Tutorial->setFont(newfont); + ui->menuAbout->setFont(newfont); + ui->menu_View->setFont(newfont); + } +} + void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; @@ -1259,9 +1480,9 @@ void LammpsGui::about() msg.setInformativeText(info.c_str()); msg.setIconPixmap(QPixmap(":/icons/lammps-icon-128x128.png").scaled(64, 64)); msg.setStandardButtons(QMessageBox::Close); - QFont font; - font.setPointSizeF(font.pointSizeF() * 0.75); - msg.setFont(font); + QFont myfont(font()); + myfont.setPointSize(myfont.pointSizeF() * 0.8); + msg.setFont(myfont); auto *minwidth = new QSpacerItem(700, 0, QSizePolicy::Minimum, QSizePolicy::Expanding); auto *layout = (QGridLayout *)msg.layout(); @@ -1323,22 +1544,309 @@ void LammpsGui::help() "LAMMPS-GUI in parallel with MPI.

"); msg.setIconPixmap(QPixmap(":/icons/lammps-icon-128x128.png").scaled(64, 64)); msg.setStandardButtons(QMessageBox::Close); + msg.setFont(font()); msg.exec(); } void LammpsGui::manual() { - QDesktopServices::openUrl(QUrl("https://docs.lammps.org/")); + if (docver.isEmpty()) setDocver(); + QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org%1").arg(docver))); } -void LammpsGui::tutorial() +void LammpsGui::tutorial_web() { QDesktopServices::openUrl(QUrl("https://lammpstutorials.github.io/")); } +void LammpsGui::start_tutorial1() +{ + if (wizard) delete wizard; + wizard = new Tutorial1Wizard; + wizard->setFont(font()); + wizard->addPage(tutorial1_intro()); + wizard->addPage(tutorial1_info()); + wizard->addPage(tutorial1_directory()); + wizard->addPage(tutorial1_finish()); + wizard->setWindowTitle("Tutorial 1 Setup Wizard"); + wizard->setWizardStyle(QWizard::ModernStyle); + wizard->show(); +} + +QWizardPage *LammpsGui::tutorial1_intro() +{ + auto *page = new QWizardPage; + page->setTitle("Getting Started With Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + // XXX TODO: update URL to published tutorial DOI + auto *label = + new QLabel("

This wizard will help you to select and populate a folder with " + "materials required to work through tutorial 1 from a fourthcoming " + "LAMMPS tutorial using LAMMPS-GUI by Simon Gravelle, Jake Gissinger, " + "and Axel Kohlmeyer.

\n" + "The work-in-progress materials for this tutorial are available at: " + "github.com/lammpstutorials/lammpstutorials-article


\n" + "
\n" + "

Click on the \"Next\" button to begin.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial1_info() +{ + auto *page = new QWizardPage; + page->setTitle("Contents of Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *label = + new QLabel("

In tutorial 1 you will learn about LAMMPS input files, their syntax and " + " structure, how to create and set up models and their interactions, how to " + "run a minimization and a molecular dynamics trajectory, how to plot " + "thermodynamic data and how to create visualizations of your system

" + "
\n" + "

Click on the \"Next\" button to select a folder.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial1_directory() +{ + auto *page = new QWizardPage; + page->setTitle("Select Directory for Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *frame = new QFrame; + auto *label = new QLabel( + "

Select a directory to store the files for tutorial 1. The directory will be " + "created if necessary and LAMMPS-GUI will download the files required for the " + "tutorial.

\n" + "

If selected, an existing directory may be cleared.

\n" + "

Also, available files of the tutorial solution may be downloaded to a " + "folder \"solution\", if requested.

\n" + "
\n"); + label->setWordWrap(true); + + auto *dirlayout = new QHBoxLayout; + auto *directory = new QLineEdit; + // if we are already in the tutorial folder, stay there + if (!current_dir.endsWith("tutorial1")) { + // if current dir is home, or application folder, switch to desktop path + if ((current_dir == QDir::homePath()) || current_dir.contains("AppData") || + current_dir.contains("Program Files")) { + current_dir = QStandardPaths::writableLocation(QStandardPaths::DesktopLocation); + } + current_dir += "/tutorial1"; + } + directory->setText(current_dir); + + auto *dirbutton = new QPushButton("&Choose"); + dirlayout->addWidget(directory); + dirlayout->addWidget(dirbutton); + directory->setObjectName("t1_directory"); + connect(dirbutton, &QPushButton::released, this, &LammpsGui::get_directory); + + auto *grid = new QGridLayout; + auto *purgeval = new QCheckBox; + auto *solval = new QCheckBox; + auto *purgelabel = new QLabel("Remove existing files from directory"); + auto *sollabel = new QLabel("Download solutions"); + purgeval->setCheckState(Qt::Unchecked); + purgeval->setObjectName("t1_dirpurge"); + solval->setCheckState(Qt::Unchecked); + solval->setObjectName("t1_getsolution"); + grid->addWidget(purgeval, 0, 0, Qt::AlignVCenter); + grid->addWidget(purgelabel, 0, 1, Qt::AlignVCenter); + grid->addWidget(solval, 1, 0, Qt::AlignVCenter); + grid->addWidget(sollabel, 1, 1, Qt::AlignVCenter); + grid->setColumnStretch(0, 0); + grid->setColumnStretch(1, 100); + + auto *layout = new QVBoxLayout(frame); + layout->addWidget(label); + layout->addLayout(dirlayout); + layout->addLayout(grid); + + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial1_finish() +{ + auto *page = new QWizardPage; + page->setTitle("Start Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *label = new QLabel("

You are now ready to start tutorial 1.

\n" + "
\n" + "

Click on the \"Finish\" button to " + "complete the setup.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + layout->setStretch(0, 100); + + page->setLayout(layout); + return page; +} + +void LammpsGui::start_tutorial2() +{ + if (wizard) delete wizard; + wizard = new Tutorial2Wizard; + wizard->addPage(tutorial2_intro()); + wizard->addPage(tutorial2_info()); + wizard->addPage(tutorial2_directory()); + wizard->addPage(tutorial2_finish()); + wizard->setWindowTitle("Tutorial 2 Setup Wizard"); + wizard->setWizardStyle(QWizard::ModernStyle); + wizard->show(); +} + +QWizardPage *LammpsGui::tutorial2_intro() +{ + auto *page = new QWizardPage; + page->setTitle("Getting Started With Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + // XXX TODO: update URL to published tutorial DOI + auto *label = + new QLabel("

This wizard will help you to select and populate a folder with " + "materials required to work through tutorial 2 from a fourthcoming " + "LAMMPS tutorial using LAMMPS-GUI by Simon Gravelle, Jake Gissinger, " + "and Axel Kohlmeyer.

\n" + "The work-in-progress materials for this tutorial are available at: " + "github.com/lammpstutorials/lammpstutorials-article


\n" + "
\n" + "

Click on the \"Next\" button to begin.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_info() +{ + auto *page = new QWizardPage; + page->setTitle("Contents of Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *label = + new QLabel("

In tutorial 2 you will learn about setting up a simulation for a molecular " + "system with bonds. The target is to simulate a carbon nanotube with a " + "conventional molecular force field under growing strain and observe the " + "response to it. Since bonds are represented by a harmonic potential, they " + "cannot break. This is then compared to simulating the same system with a " + "reactive force field (AIREBO) where bonds may be broken and formed.

" + "
\n" + "

Click on the \"Next\" button to select a folder.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_directory() +{ + auto *page = new QWizardPage; + page->setTitle("Select Directory for Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *frame = new QFrame; + auto *label = new QLabel( + "

Select a directory to store the files for tutorial 2. The directory will be " + "created if necessary and LAMMPS-GUI will download the files required for the " + "tutorial.

\n" + "

If selected, an existing directory may be cleared.

\n" + "

Also, available files of the tutorial solution may be downloaded to a " + "folder \"solution\", if requested.

\n" + "
\n"); + label->setWordWrap(true); + + auto *dirlayout = new QHBoxLayout; + auto *directory = new QLineEdit; + // if we are already in the tutorial folder, stay there + if (!current_dir.endsWith("tutorial2")) { + // if current dir is home, or application folder, switch to desktop path + if ((current_dir == QDir::homePath()) || current_dir.contains("AppData") || + current_dir.contains("Program Files")) { + current_dir = QStandardPaths::writableLocation(QStandardPaths::DesktopLocation); + } + current_dir += "/tutorial2"; + } + directory->setText(current_dir); + + auto *dirbutton = new QPushButton("&Choose"); + dirlayout->addWidget(directory); + dirlayout->addWidget(dirbutton); + directory->setObjectName("t2_directory"); + connect(dirbutton, &QPushButton::released, this, &LammpsGui::get_directory); + + auto *grid = new QGridLayout; + auto *purgeval = new QCheckBox; + auto *solval = new QCheckBox; + auto *purgelabel = new QLabel("Remove existing files from directory"); + auto *sollabel = new QLabel("Download solutions"); + purgeval->setCheckState(Qt::Unchecked); + purgeval->setObjectName("t2_dirpurge"); + solval->setCheckState(Qt::Unchecked); + solval->setObjectName("t2_getsolution"); + grid->addWidget(purgeval, 0, 0, Qt::AlignVCenter); + grid->addWidget(purgelabel, 0, 1, Qt::AlignVCenter); + grid->addWidget(solval, 1, 0, Qt::AlignVCenter); + grid->addWidget(sollabel, 1, 1, Qt::AlignVCenter); + grid->setColumnStretch(0, 0); + grid->setColumnStretch(1, 100); + + auto *layout = new QVBoxLayout(frame); + layout->addWidget(label); + layout->addLayout(dirlayout); + layout->addLayout(grid); + + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_finish() +{ + auto *page = new QWizardPage; + page->setTitle("Start Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *label = new QLabel("

You are now ready to start tutorial 2.

\n" + "
\n" + "

Click on the \"Finish\" button to " + "complete the setup.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + layout->setStretch(0, 100); + + page->setLayout(layout); + return page; +} + void LammpsGui::howto() { - QDesktopServices::openUrl(QUrl("https://docs.lammps.org/Howto_lammps_gui.html")); + if (docver.isEmpty()) setDocver(); + QDesktopServices::openUrl( + QUrl(QString("https://docs.lammps.org%1Howto_lammps_gui.html").arg(docver))); } void LammpsGui::defaults() @@ -1352,6 +1860,7 @@ void LammpsGui::edit_variables() { QList> newvars = variables; SetVariables vars(newvars); + vars.setFont(font()); if (vars.exec() == QDialog::Accepted) { variables = newvars; if (lammps.is_running()) { @@ -1373,6 +1882,8 @@ void LammpsGui::preferences() bool oldcite = settings.value("cite", false).toBool(); Preferences prefs(&lammps); + prefs.setFont(font()); + prefs.setObjectName("preferences"); if (prefs.exec() == QDialog::Accepted) { // must delete LAMMPS instance after preferences have changed that require // using different command line flags when creating the LAMMPS instance like @@ -1395,7 +1906,7 @@ void LammpsGui::preferences() } if (imagewindow) imagewindow->createImage(); settings.beginGroup("reformat"); - ui->textEdit->setReformatOnReturn(settings.value("return", true).toBool()); + ui->textEdit->setReformatOnReturn(settings.value("return", false).toBool()); ui->textEdit->setAutoComplete(settings.value("automatic", true).toBool()); settings.endGroup(); } @@ -1488,6 +1999,147 @@ void LammpsGui::start_lammps() } } +bool LammpsGui::eventFilter(QObject *watched, QEvent *event) +{ + if (event->type() == QEvent::Close) { + autoSave(); + } + return QWidget::eventFilter(watched, event); +} + +// LAMMPS geturl command with current location of the input and solution files on the web +static const QString geturl = "geturl https://raw.githubusercontent.com/akohlmey/" + "lammps-tutorials-inputs/main/tutorial%1/%2 output %2 verify no"; + +void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution) +{ + QDir directory(dir); + directory.cd(dir); + + if (purgedir) purge_directory(dir); + if (getsolution) directory.mkpath("solution"); + + start_lammps(); + lammps.command("clear"); + lammps.command(QString("shell cd " + dir).toStdString().c_str()); + + // download and process manifest for selected tutorial + // must check for error after download, e.g. when there is no network. + + lammps.command(geturl.arg(tutno).arg(".manifest").toStdString().c_str()); + if (lammps.has_error()) { + constexpr int BUFLEN = 1024; + char errorbuf[BUFLEN]; + lammps.get_last_error_message(errorbuf, BUFLEN); + QMessageBox::critical(this, "LAMMPS-GUI download error", QString(errorbuf)); + return; + } + + QFile manifest(".manifest"); + QString line, first; + if (manifest.open(QIODevice::ReadOnly)) { + while (!manifest.atEnd()) { + line = (const char *)manifest.readLine(); + line = line.trimmed(); + + // skip empty and comment lines + if (line.isEmpty() || line.startsWith('#')) continue; + + // file in subfolder + if (line.contains('/')) { + if (getsolution && line.startsWith("solution")) { + lammps.command(geturl.arg(tutno).arg(line).toStdString().c_str()); + } + } else { + // first file is the initial template + if (first.isEmpty()) first = line; + lammps.command(geturl.arg(tutno).arg(line).toStdString().c_str()); + } + } + manifest.close(); + manifest.remove(); + } + if (!first.isEmpty()) open_file(first); +} + +Tutorial1Wizard::Tutorial1Wizard(QWidget *parent) : QWizard(parent) +{ + setWindowIcon(QIcon(":/icons/tutorial-logo.png")); +} + +// actions to perform when the wizard for tutorial 1 is complete +// and the user has clicked on "Finish" + +void Tutorial1Wizard::accept() +{ + // get pointers to the widgets with the information we need + auto *dirname = findChild("t1_directory"); + auto *dirpurge = findChild("t1_dirpurge"); + auto *getsol = findChild("t1_getsolution"); + + // create and populate directory. + if (dirname) { + QDir directory; + auto curdir = dirname->text().trimmed(); + if (!directory.mkpath(curdir)) { + QMessageBox::warning(this, "Warning", + "Cannot create tutorial 1 working directory " + curdir + + ".\n\nGoing back to directory selection."); + back(); + return; + } + + bool purgedir = dirpurge && (dirpurge->checkState() == Qt::Checked); + bool getsolution = getsol && (getsol->checkState() == Qt::Checked); + + // get hold of LAMMPS-GUI main widget + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->setup_tutorial(1, curdir, purgedir, getsolution); + } + QDialog::accept(); +} + +Tutorial2Wizard::Tutorial2Wizard(QWidget *parent) : QWizard(parent) +{ + setWindowIcon(QIcon(":/icons/tutorial-logo.png")); +} + +// actions to perform when the wizard for tutorial 2 is complete +// and the user has clicked on "Finish" + +void Tutorial2Wizard::accept() +{ + // get pointers to the widgets with the information we need + auto *dirname = findChild("t2_directory"); + auto *dirpurge = findChild("t2_dirpurge"); + auto *getsol = findChild("t2_getsolution"); + + // create and populate directory. + if (dirname) { + QDir directory; + auto curdir = dirname->text().trimmed(); + if (!directory.mkpath(curdir)) { + QMessageBox::warning(this, "Warning", + "Cannot create tutorial 2 working directory " + curdir + + ".\n\nGoing back to directory selection."); + back(); + return; + } + + bool purgedir = dirpurge && (dirpurge->checkState() == Qt::Checked); + bool getsolution = getsol && (getsol->checkState() == Qt::Checked); + + // get hold of LAMMPS-GUI main widget + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->setup_tutorial(2, curdir, purgedir, getsolution); + } + QDialog::accept(); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 29372efc1c..0cf6677149 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -16,21 +16,32 @@ #include +#include #include #include #include #include #include +#include #include #include #include "lammpswrapper.h" +// identifier for LAMMPS restart files +#if !defined(LAMMPS_MAGIC) +#define LAMMPS_MAGIC "LammpS RestartT" +#endif + // forward declarations -class GeneralTab; -class LammpsRunner; -class LogWindow; +class QFont; +class QLabel; +class QPlainTextEdit; +class QProgressBar; +class QTimer; +class QWidget; +class QWizardPage; QT_BEGIN_NAMESPACE namespace Ui { @@ -38,23 +49,23 @@ class LammpsGui; } QT_END_NAMESPACE -class QLabel; -class QPlainTextEdit; -class QProgressBar; -class QTimer; - -class Highlighter; -class StdCapture; -class Preferences; -class ImageViewer; class ChartWindow; +class GeneralTab; +class Highlighter; +class ImageViewer; +class LammpsRunner; +class LogWindow; +class Preferences; class SlideShow; +class StdCapture; class LammpsGui : public QMainWindow { Q_OBJECT friend class CodeEditor; friend class GeneralTab; + friend class Tutorial1Wizard; + friend class Tutorial2Wizard; public: LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); @@ -63,12 +74,27 @@ public: protected: void open_file(const QString &filename); void view_file(const QString &filename); + void inspect_file(const QString &filename); void write_file(const QString &filename); void update_recents(const QString &filename = ""); void update_variables(); void do_run(bool use_buffer); void start_lammps(); void run_done(); + void setDocver(); + void autoSave(); + void setFont(const QFont &newfont); + QWizardPage *tutorial1_intro(); + QWizardPage *tutorial1_info(); + QWizardPage *tutorial1_directory(); + QWizardPage *tutorial1_finish(); + QWizardPage *tutorial2_intro(); + QWizardPage *tutorial2_info(); + QWizardPage *tutorial2_directory(); + QWizardPage *tutorial2_finish(); + void setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution); + void purge_inspect_list(); + bool eventFilter(QObject *watched, QEvent *event) override; public slots: void quit(); @@ -78,7 +104,9 @@ private slots: void new_document(); void open(); void view(); + void inspect(); void open_recent(); + void get_directory(); void start_exe(); void save(); void save_as(); @@ -100,7 +128,9 @@ private slots: void about(); void help(); void manual(); - void tutorial(); + void tutorial_web(); + void start_tutorial1(); + void start_tutorial2(); void howto(); void logupdate(); void modified(); @@ -124,6 +154,14 @@ private: Preferences *prefdialog; QLabel *lammpsstatus; QLabel *varwindow; + QWizard *wizard; + + struct InspectData { + QWidget *info; + QWidget *data; + QWidget *image; + }; + QList inspectList; QString current_file; QString current_dir; @@ -132,11 +170,28 @@ private: LammpsWrapper lammps; LammpsRunner *runner; + QString docver; std::string plugin_path; bool is_running; int run_counter; std::vector lammps_args; }; + +class Tutorial1Wizard : public QWizard { + Q_OBJECT + +public: + Tutorial1Wizard(QWidget *parent = nullptr); + void accept() override; +}; + +class Tutorial2Wizard : public QWizard { + Q_OBJECT + +public: + Tutorial2Wizard(QWidget *parent = nullptr); + void accept() override; +}; #endif // LAMMPSGUI_H // Local Variables: diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index eb7c1fbc19..5de1a5efba 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -2,6 +2,8 @@ icons/lammps-icon-128x128.png + icons/tutorial1-logo.png + icons/tutorial2-logo.png help_index.table lammps_internal_commands.txt @@ -42,6 +44,7 @@ icons/help-browser.png icons/help-faq.png icons/help-tutorial.png + icons/image-shiny.png icons/image-x-generic.png icons/media-playback-start-2.png icons/media-playlist-repeat.png @@ -58,6 +61,7 @@ icons/system-help.png icons/system-run.png icons/trash.png + icons/tutorial-logo.png icons/utilities-terminal.png icons/vdw-style.png icons/vmd.png diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 2607e715b9..1517168327 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -38,6 +38,7 @@ + @@ -78,6 +79,13 @@ + + + &Tutorials + + + + &About @@ -102,6 +110,7 @@ + @@ -138,6 +147,17 @@ Ctrl+Shift+F + + + + + + Inspect &Restart + + + Ctrl+Shift+R + + @@ -308,7 +328,7 @@ - LAMMPS &Manual + LAMMPS Online &Manual Ctrl+Shift+M @@ -319,7 +339,7 @@ - LAMMPS &Tutorial + LAMMPS &Tutorial Website Ctrl+Shift+T @@ -461,6 +481,22 @@ Ctrl+Shift+W + + + + + + Start LAMMPS Tutorial &1 + + + + + + + + Start LAMMPS Tutorial &2 + + diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml new file mode 100644 index 0000000000..26f35531ce --- /dev/null +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -0,0 +1,112 @@ +id: org.lammps.lammps-gui +runtime: org.kde.Platform +runtime-version: "5.15-23.08" +sdk: org.kde.Sdk +command: lammps-gui +finish-args: + - --share=ipc + - --socket=fallback-x11 + - --socket=wayland + - --filesystem=host + - --share=network +build-options: + build-args: + - --share=network +rename-icon: lammps +rename-desktop-file: lammps-gui.desktop +rename-appdata-file: lammps-gui.appdata.xml +rename-mime-file: lammps-input.xml +modules: + - name: lammps-gui + buildsystem: cmake-ninja + builddir: true + subdir: cmake + config-opts: + - -D PKG_AMOEBA=yes + - -D PKG_ASPHERE=yes + - -D PKG_AWPMD=yes + - -D PKG_BOCS=yes + - -D PKG_BODY=yes + - -D PKG_BPM=yes + - -D PKG_BROWNIAN=yes + - -D PKG_CG-DNA=yes + - -D PKG_CG-SPICA=yes + - -D PKG_CLASS2=yes + - -D PKG_COLLOID=yes + - -D PKG_COLVARS=yes + - -D PKG_COMPRESS=yes + - -D PKG_CORESHELL=yes + - -D PKG_DIELECTRIC=yes + - -D PKG_DIFFRACTION=yes + - -D PKG_DIPOLE=yes + - -D PKG_DPD-BASIC=yes + - -D PKG_DPD-MESO=yes + - -D PKG_DPD-REACT=yes + - -D PKG_DPD-SMOOTH=yes + - -D PKG_DRUDE=yes + - -D PKG_EFF=yes + - -D PKG_ELECTRODE=yes + - -D PKG_EXTRA-COMMAND=yes + - -D PKG_EXTRA-COMPUTE=yes + - -D PKG_EXTRA-DUMP=yes + - -D PKG_EXTRA-FIX=yes + - -D PKG_EXTRA-MOLECULE=yes + - -D PKG_EXTRA-PAIR=yes + - -D PKG_FEP=yes + - -D PKG_GRANULAR=yes + - -D PKG_GPU=yes + - -D GPU_API=opencl + - -D PKG_INTERLAYER=yes + - -D PKG_KSPACE=yes + - -D PKG_LEPTON=yes + - -D PKG_MACHDYN=yes + - -D PKG_MANYBODY=yes + - -D PKG_MANIFOLD=yes + - -D PKG_MC=yes + - -D PKG_MEAM=yes + - -D PKG_MESONT=yes + - -D PKG_MGPT=yes + - -D PKG_MISC=yes + - -D PKG_ML-IAP=yes + - -D PKG_ML-PACE=yes + - -D PKG_ML-POD=yes + - -D PKG_ML-RANN=yes + - -D PKG_ML-SNAP=yes + - -D PKG_ML-UF3=yes + - -D PKG_MOFFF=yes + - -D PKG_MOLECULE=yes + - -D PKG_OPENMP=yes + - -D PKG_OPT=yes + - -D PKG_ORIENT=yes + - -D PKG_PERI=yes + - -D PKG_PHONON=yes + - -D PKG_PLUGIN=yes + - -D PKG_POEMS=yes + - -D PKG_PTM=yes + - -D PKG_PYTHON=yes + - -D PKG_QEQ=yes + - -D PKG_QTB=yes + - -D PKG_REACTION=yes + - -D PKG_REAXFF=yes + - -D PKG_RIGID=yes + - -D PKG_SHOCK=yes + - -D PKG_SMTBQ=yes + - -D PKG_SPH=yes + - -D PKG_SPIN=yes + - -D PKG_SRD=yes + - -D PKG_TALLY=yes + - -D PKG_UEF=yes + - -D PKG_VORONOI=yes + - -D PKG_YAFF=yes + - -D BUILD_LAMMPS_GUI=yes + - -D BUILD_SHARED_LIBS=yes + - -D CMAKE_CXX_COMPILER=g++ + - -D CMAKE_C_COMPILER=gcc + - -D CMAKE_Fortran_COMPILER=gfortran + - -D CMAKE_BUILD_TYPE=Release + - -D DOWNLOAD_POTENTIALS=no + - -D BUILD_TOOLS=yes + sources: + - type: git + url: https://github.com/akohlmey/lammps.git + branch: collected-small-fixes diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index b601a9995f..2e1847c534 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -137,6 +137,8 @@ void Preferences::accept() if (box) settings->setValue("antialias", box->isChecked()); box = tabWidget->findChild("ssao"); if (box) settings->setValue("ssao", box->isChecked()); + box = tabWidget->findChild("shiny"); + if (box) settings->setValue("shinystyle", box->isChecked()); box = tabWidget->findChild("box"); if (box) settings->setValue("box", box->isChecked()); box = tabWidget->findChild("axes"); @@ -196,6 +198,8 @@ void Preferences::accept() if (box) settings->setValue("return", box->isChecked()); box = tabWidget->findChild("autoval"); if (box) settings->setValue("automatic", box->isChecked()); + box = tabWidget->findChild("savval"); + if (box) settings->setValue("autosave", box->isChecked()); settings->endGroup(); QDialog::accept(); @@ -291,16 +295,24 @@ void GeneralTab::updatefonts(const QFont &all, const QFont &text) for (QWidget *widget : QApplication::topLevelWidgets()) if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); - QApplication::setFont(all); - if (main) main->ui->textEdit->document()->setDefaultFont(text); + if (main) { + main->setFont(all); + main->ui->textEdit->document()->setDefaultFont(text); + if (main->wizard) main->wizard->setFont(all); + } + + Preferences *prefs = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "preferences") prefs = dynamic_cast(widget); + if (prefs) prefs->setFont(all); } void GeneralTab::newallfont() { QSettings settings; QFont all, text; - all.fromString(settings.value("allfont", "").toString()); - text.fromString(settings.value("textfont", "").toString()); + all.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); + text.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); bool ok = false; QFont font = QFontDialog::getFont(&ok, all, this, QString("Select Default Font")); @@ -313,8 +325,8 @@ void GeneralTab::newtextfont() { QSettings settings; QFont all, text; - all.fromString(settings.value("allfont", "").toString()); - text.fromString(settings.value("textfont", "").toString()); + all.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); + text.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); bool ok = false; QFont font = QFontDialog::getFont(&ok, text, this, QString("Select Text Font")); @@ -444,17 +456,19 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : auto *zoom = new QLabel("Zoom factor:"); auto *anti = new QLabel("Antialias:"); auto *ssao = new QLabel("HQ Image mode:"); + auto *shiny = new QLabel("Shiny Image mode:"); auto *bbox = new QLabel("Show Box:"); auto *axes = new QLabel("Show Axes:"); auto *vdw = new QLabel("VDW Style:"); auto *cback = new QLabel("Background Color:"); auto *cbox = new QLabel("Box Color:"); settings->beginGroup("snapshot"); - auto *xval = new QLineEdit(settings->value("xsize", "800").toString()); + auto *xval = new QLineEdit(settings->value("xsize", "600").toString()); auto *yval = new QLineEdit(settings->value("ysize", "600").toString()); auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString()); auto *aval = new QCheckBox; auto *sval = new QCheckBox; + auto *hval = new QCheckBox; auto *bval = new QCheckBox; auto *eval = new QCheckBox; auto *vval = new QCheckBox; @@ -462,6 +476,8 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : sval->setObjectName("ssao"); aval->setCheckState(settings->value("antialias", false).toBool() ? Qt::Checked : Qt::Unchecked); aval->setObjectName("anti"); + hval->setCheckState(settings->value("shinystyle", true).toBool() ? Qt::Checked : Qt::Unchecked); + hval->setObjectName("shiny"); bval->setCheckState(settings->value("box", true).toBool() ? Qt::Checked : Qt::Unchecked); bval->setObjectName("box"); eval->setCheckState(settings->value("axes", false).toBool() ? Qt::Checked : Qt::Unchecked); @@ -508,6 +524,8 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : grid->addWidget(aval, i++, 1, Qt::AlignTop); grid->addWidget(ssao, i, 0, Qt::AlignTop); grid->addWidget(sval, i++, 1, Qt::AlignVCenter); + grid->addWidget(shiny, i, 0, Qt::AlignTop); + grid->addWidget(hval, i++, 1, Qt::AlignVCenter); grid->addWidget(bbox, i, 0, Qt::AlignTop); grid->addWidget(bval, i++, 1, Qt::AlignVCenter); grid->addWidget(axes, i, 0, Qt::AlignTop); @@ -536,29 +554,34 @@ EditorTab::EditorTab(QSettings *_settings, QWidget *parent) : QWidget(parent), s auto *namelbl = new QLabel("Name width:"); auto *retlbl = new QLabel("Reformat with 'Enter':"); auto *autolbl = new QLabel("Automatic completion:"); + auto *savlbl = new QLabel("Auto-save on 'Run' and 'Quit':"); auto *cmdval = new QSpinBox; auto *typeval = new QSpinBox; auto *idval = new QSpinBox; auto *nameval = new QSpinBox; auto *retval = new QCheckBox; auto *autoval = new QCheckBox; + auto *savval = new QCheckBox; + cmdval->setObjectName("cmdval"); cmdval->setRange(1, 32); cmdval->setValue(settings->value("command", "16").toInt()); - cmdval->setObjectName("cmdval"); + typeval->setObjectName("typeval"); typeval->setRange(1, 32); typeval->setValue(settings->value("type", "4").toInt()); - typeval->setObjectName("typeval"); + idval->setObjectName("idval"); idval->setRange(1, 32); idval->setValue(settings->value("id", "8").toInt()); - idval->setObjectName("idval"); + nameval->setObjectName("nameval"); nameval->setRange(1, 32); nameval->setValue(settings->value("name", "8").toInt()); - nameval->setObjectName("nameval"); - retval->setCheckState(settings->value("return", true).toBool() ? Qt::Checked : Qt::Unchecked); retval->setObjectName("retval"); + retval->setCheckState(settings->value("return", false).toBool() ? Qt::Checked : Qt::Unchecked); + autoval->setObjectName("autoval"); autoval->setCheckState(settings->value("automatic", true).toBool() ? Qt::Checked : Qt::Unchecked); - autoval->setObjectName("autoval"); + savval->setObjectName("savval"); + savval->setCheckState(settings->value("autosave", false).toBool() ? Qt::Checked + : Qt::Unchecked); settings->endGroup(); int i = 0; @@ -575,6 +598,8 @@ EditorTab::EditorTab(QSettings *_settings, QWidget *parent) : QWidget(parent), s grid->addWidget(retval, i++, 1, Qt::AlignVCenter); grid->addWidget(autolbl, i, 0, Qt::AlignTop); grid->addWidget(autoval, i++, 1, Qt::AlignVCenter); + grid->addWidget(savlbl, i, 0, Qt::AlignTop); + grid->addWidget(savval, i++, 1, Qt::AlignVCenter); grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), i, 0); grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), i, 1); diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 2207a72e36..9bef047da4 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -171,6 +171,7 @@ extern int lammps_config_has_gzip_support(); extern int lammps_config_has_png_support(); extern int lammps_config_has_jpeg_support(); extern int lammps_config_has_ffmpeg_support(); +extern int lammps_config_has_curl_support(); extern int lammps_config_has_exceptions(); extern int lammps_config_has_package(const char *); extern int lammps_config_package_count(); @@ -359,6 +360,7 @@ extern int lammps_config_has_gzip_support(); extern int lammps_config_has_png_support(); extern int lammps_config_has_jpeg_support(); extern int lammps_config_has_ffmpeg_support(); +extern int lammps_config_has_curl_support(); extern int lammps_config_has_exceptions(); extern int lammps_config_has_package(const char *); extern int lammps_config_package_count(); diff --git a/tools/valgrind/MPICH.supp b/tools/valgrind/MPICH.supp index 6934cf8fbd..80d46a49c8 100644 --- a/tools/valgrind/MPICH.supp +++ b/tools/valgrind/MPICH.supp @@ -39,3 +39,45 @@ fun:PMPI_Init fun:main } +{ + MPICH_MPI_init4 + Memcheck:Leak + match-leak-kinds: reachable + fun:calloc + fun:psmx3_recv_generic + ... + obj:* + ... + fun:MPIDI_Init.constprop.0 + ... + fun:PMPI_Init + fun:main +} +{ + MPICH_MPI_init5 + Memcheck:Leak + match-leak-kinds: reachable + fun:calloc + obj:* + ... + fun: usdf_getinfo.lto_priv.0 + ... + fun:MPID_Init.constprop.0 + ... + fun:PMPI_Init + fun:main +} +{ + MPICH_MPI_init6 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + fun:strdup + obj:* + ... + fun:MPID_Init.constprop.0 + ... + obj:* + fun:PMPI_Init + fun:main +} diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp index e92e34e816..29284b3bcf 100644 --- a/tools/valgrind/OpenMP.supp +++ b/tools/valgrind/OpenMP.supp @@ -193,3 +193,13 @@ fun:GOMP_parallel } +{ + gomp_realloc1 + Memcheck:Leak + match-leak-kinds: reachable + fun:realloc + fun:gomp_realloc + fun:gomp_team_start + fun:GOMP_parallel +} + diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index bf4c6b50a8..7c94cad4e3 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -28,6 +28,11 @@ add_library(GTest::GMock ALIAS gmock) add_library(GTest::GTestMain ALIAS gtest_main) add_library(GTest::GMockMain ALIAS gmock_main) +option(SKIP_DEATH_TESTS "Do not run 'death tests' to reduce false positives in valgrind" OFF) +mark_as_advanced(SKIP_DEATH_TESTS) +if(SKIP_DEATH_TESTS) + add_compile_definitions(LAMMPS_SKIP_DEATH_TESTS) +endif() # import foreach(_FLAG ${CMAKE_TUNE_FLAGS}) add_compile_options(${_FLAG}) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index a2df55d120..96d63629df 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -547,13 +547,22 @@ TEST_F(LibraryProperties, neighlist) lammps_command(lmp, "run 0 post no"); if (!verbose) ::testing::internal::GetCapturedStdout(); - int nhisto = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0); - int nskip = *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0); - double minval = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0); - double maxval = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0); + void *ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0); + int nhisto = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0); + int nskip = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0); + double minval = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0); + double maxval = *(double *)ptr; + lammps_free(ptr); + // 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 EXPECT_EQ(nhisto, 21); EXPECT_EQ(nskip, 0); diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 79ea1c71ce..d3fef447ac 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -19,6 +19,7 @@ #include "info.h" #include "input.h" #include "output.h" +#include "platform.h" #include "update.h" #include "utils.h" #include "variable.h" @@ -214,9 +215,9 @@ TEST_F(SimpleCommandsTest, Quit) TEST_FAILURE(".*ERROR: Expected integer .*", command("quit xxx");); // the following tests must be skipped with OpenMPI or MPICH 4.1 and later due to using threads - if (platform::mpi_vendor() == "Open MPI") GTEST_SKIP(); + if (platform::mpi_vendor() == "Open MPI") GTEST_SKIP() << "OpenMPI"; #if defined(MPICH_NUMVERSION) - if (MPICH_NUMVERSION >= 40100000) GTEST_SKIP(); + if (MPICH_NUMVERSION >= 40100000) GTEST_SKIP() << "MPICH with threads"; #endif ASSERT_EXIT(command("quit"), ExitedWithCode(0), ""); ASSERT_EXIT(command("quit 9"), ExitedWithCode(9), ""); @@ -412,7 +413,7 @@ TEST_F(SimpleCommandsTest, Plugin) { const char *bindir = getenv("LAMMPS_PLUGIN_BIN_DIR"); const char *config = getenv("CMAKE_CONFIG_TYPE"); - if (!bindir) GTEST_SKIP(); + if (!bindir) GTEST_SKIP() << "LAMMPS_PLUGIN_BIN_DIR not set"; std::string loadfmt = platform::path_join("plugin load ", bindir); if (config) loadfmt = platform::path_join(loadfmt, config); loadfmt = platform::path_join(loadfmt, "{}plugin.so"); @@ -556,6 +557,50 @@ TEST_F(SimpleCommandsTest, CiteMe) // no new citation. no CITE-CITE-CITE- lines ASSERT_THAT(text, Not(ContainsRegex(".*CITE-CITE-CITE-CITE.*"))); } + +TEST_F(SimpleCommandsTest, Geturl) +{ + if (!LAMMPS::is_installed_pkg("EXTRA-COMMAND")) GTEST_SKIP(); + platform::unlink("index.html"); + platform::unlink("myindex.html"); + if (Info::has_curl_support()) { + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html"); + command("geturl https://www.lammps.org/index.html output myindex.html"); + END_CAPTURE_OUTPUT(); + EXPECT_TRUE(platform::file_is_readable("index.html")); + EXPECT_TRUE(platform::file_is_readable("myindex.html")); + FILE *fp = fopen("index.html", "wb"); + fputs("just testing\n", fp); + fclose(fp); + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html overwrite no"); + END_CAPTURE_OUTPUT(); + char checkme[20]; + fp = fopen("index.html", "rb"); + fgets(checkme, 19, fp); + fclose(fp); + EXPECT_EQ(strcmp(checkme, "just testing\n"), 0); + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html overwrite yes"); + END_CAPTURE_OUTPUT(); + fp = fopen("index.html", "rb"); + fgets(checkme, 19, fp); + fclose(fp); + EXPECT_NE(strcmp(checkme, "just testing\n"), 0); + TEST_FAILURE(".*ERROR: Illegal geturl command: missing argument.*", command("geturl ");); + TEST_FAILURE(".*ERROR: URL 'dummy' is not a supported URL.*", command("geturl dummy");); + TEST_FAILURE(".*ERROR on proc 0: Download of xxx.txt failed with: " + "HTTP response code said error 404.*", + command("geturl https://www.lammps.org/xxx.txt");); + } else { + TEST_FAILURE(".*ERROR: LAMMPS has not been compiled with libcurl support*", + command("geturl https:://www.lammps.org/index.html");); + } + platform::unlink("index.html"); + platform::unlink("myindex.html"); +} + } // namespace LAMMPS_NS int main(int argc, char **argv) diff --git a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml new file mode 100644 index 0000000000..0fd77d67ba --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 27 Jun 2024 +tags: slow +date_generated: Mon Aug 12 23:46:29 2024 +epsilon: 7.5e-12 +skip_tests: +prerequisites: ! | + pair meam +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.metal +pair_style: meam +pair_coeff: ! | + * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Al Fe +extract: ! | + scale 2 +natoms: 32 +init_vdwl: -107.8522149524573 +init_coul: 0 +init_stress: ! |2- + 1.2463236806083357e+02 1.1490760469914052e+02 1.1210986693967126e+02 4.5246703121600254e+00 1.5804990408656899e-01 -1.0693137368246819e+00 +init_forces: ! |2 + 1 1.2075570172666517e+00 2.5197974317501539e+00 -1.1088011670080028e-01 + 2 -3.3640367719428432e-01 -1.3590821195539500e+00 1.1852344345133097e+00 + 3 -6.2806484546469510e-01 3.5552480351430327e+00 -8.6421390688238175e-01 + 4 4.7711098978942779e-01 -3.4532546721455060e-02 -1.0749843970666426e+00 + 5 4.3030664720301770e-01 5.1385242342775950e+00 8.2781327426872553e-01 + 6 1.3194251358883464e+00 1.8639650645916612e+00 -5.6832606883092055e-03 + 7 -2.3101654115192791e+00 2.5604433342094270e+00 -7.2965336827545177e-02 + 8 -1.8813107076039852e+00 -1.2147517281060345e+00 9.1262468920677720e-01 + 9 -9.2706604883232924e-01 -2.1158693513637439e+00 -1.3343286591119883e+00 + 10 -1.2821535869049376e+00 -3.0144489221384694e+00 -3.5351352564615675e+00 + 11 -1.1335834282333026e+00 -3.5120338530097337e+00 2.0722646325441860e+00 + 12 6.4102096458389779e-01 -3.1447615079722784e+00 2.8312043748924653e-01 + 13 4.8280521904552287e-01 4.1076155220214972e-01 -9.1798823388030248e-01 + 14 5.2653610661583794e-01 -6.2290703152681082e-01 1.7010115724137842e+00 + 15 -7.3641720930753107e-01 5.2449888785562826e-01 -5.7457875359317656e-01 + 16 4.8060957088965059e+00 -2.9601876033250800e+00 1.1513035413632531e+00 + 17 1.5694265313688991e+00 3.9656667881189716e+00 8.0446307564172925e-01 + 18 -3.3186946470767591e+00 -8.6416688843237033e-01 -1.6953623479817574e+00 + 19 -3.1787673821310061e+00 -1.7128622766062167e+00 7.7068620510115116e-01 + 20 4.1206254122568498e-01 5.5320100762335822e-01 -1.0482557707854925e+00 + 21 3.6799553509965177e+00 3.0633923824191367e+00 8.3540419264329346e-01 + 22 1.5509924103292916e-01 -1.5860895423323973e+00 -5.2078426108068854e-01 + 23 1.6690346472590076e+00 3.0244758709213864e+00 -2.6993164884520335e+00 + 24 2.7830638197025031e+00 2.1704432957797124e+00 1.5951786296349422e+00 + 25 1.1508577091031484e+00 1.5739606526872121e-01 -9.6724308968747430e-01 + 26 -2.4314196195337345e+00 -3.4972804822539008e+00 3.8662445702731656e+00 + 27 4.5531493691138225e-01 -1.5956356316240030e+00 -7.4218682495610788e-01 + 28 4.4529948322420981e-01 1.2688271559426214e+00 1.6734044826622807e+00 + 29 1.2911541277019456e+00 2.3661170344126576e+00 2.8686172020066049e-02 + 30 -9.9889060576019295e-01 -4.6769358116081083e-01 -1.7331648652075726e+00 + 31 -5.8657575753077518e-01 -3.0113072080749070e+00 1.5141156316363609e+00 + 32 -3.7526132507226246e+00 -2.4291478663140555e+00 -1.3244839720484307e+00 +run_vdwl: -107.86391929010357 +run_coul: 0 +run_stress: ! |2- + 1.2460641049604875e+02 1.1489405545508679e+02 1.1208055821712979e+02 4.5163937877216895e+00 1.5653915791901030e-01 -1.0648087528149703e+00 +run_forces: ! |2 + 1 1.1982098120356077e+00 2.5189328855072604e+00 -1.1287702452749815e-01 + 2 -3.3687377087795833e-01 -1.3586209740811037e+00 1.1846521390335771e+00 + 3 -6.2753830023054646e-01 3.5498286732562088e+00 -8.6687524917664438e-01 + 4 4.7826567877044829e-01 -3.4121646796145377e-02 -1.0736928010657518e+00 + 5 4.2811167601152211e-01 5.1314869297038621e+00 8.3060267964198453e-01 + 6 1.3208187793397210e+00 1.8625472163098040e+00 -7.4819094990931792e-03 + 7 -2.3094312610266461e+00 2.5633891705072460e+00 -7.6399655653619072e-02 + 8 -1.8837407578170451e+00 -1.2156052045450962e+00 9.1286334428885407e-01 + 9 -9.2471341949015073e-01 -2.1184369065447348e+00 -1.3364985140770174e+00 + 10 -1.2721630503503110e+00 -3.0114962329744257e+00 -3.5263496371870358e+00 + 11 -1.1318567093029339e+00 -3.5131937929878601e+00 2.0685184872229150e+00 + 12 6.4283915487501542e-01 -3.1426999031486584e+00 2.8276405878848243e-01 + 13 4.8147178381451605e-01 4.0909344645359752e-01 -9.1491947204999780e-01 + 14 5.2717854675953901e-01 -6.1739345398595136e-01 1.6974867980998318e+00 + 15 -7.3576171999402440e-01 5.2489698626317516e-01 -5.7379291089028683e-01 + 16 4.7935839321755500e+00 -2.9564377955739980e+00 1.1474171610401691e+00 + 17 1.5710240367830319e+00 3.9643450325630152e+00 8.0512925186266537e-01 + 18 -3.3181837050932246e+00 -8.6170982332414536e-01 -1.6970394219132037e+00 + 19 -3.1767253119645460e+00 -1.7127744387001036e+00 7.6855380453281508e-01 + 20 4.1060102803733067e-01 5.5359035731950390e-01 -1.0479411326306367e+00 + 21 3.6756962936149260e+00 3.0553305228004728e+00 8.3488981594478473e-01 + 22 1.5767159306162337e-01 -1.5836157386417897e+00 -5.1851130094038789e-01 + 23 1.6744622235966600e+00 3.0245852385275738e+00 -2.6903790641330296e+00 + 24 2.7816283497560637e+00 2.1691013258915732e+00 1.5966190075740303e+00 + 25 1.1516228298127233e+00 1.5822163881139706e-01 -9.6685328121235659e-01 + 26 -2.4248886427889236e+00 -3.4895861283958003e+00 3.8642894795477014e+00 + 27 4.5573198082914618e-01 -1.5947345127964880e+00 -7.4500594054811942e-01 + 28 4.4593808568247761e-01 1.2697079835157221e+00 1.6721660405011940e+00 + 29 1.2888412883019529e+00 2.3653376970915940e+00 3.1784610920160050e-02 + 30 -9.9801461169527850e-01 -4.6739204892503866e-01 -1.7314911367261039e+00 + 31 -5.8942505089994013e-01 -3.0120820634848813e+00 1.5135338593175718e+00 + 32 -3.7543807617263241e+00 -2.4304944396157859e+00 -1.3251620860859517e+00 +... diff --git a/unittest/force-styles/tests/manybody-pair-meam_2nn.yaml b/unittest/force-styles/tests/manybody-pair-meam_2nn.yaml new file mode 100644 index 0000000000..619369c73b --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-meam_2nn.yaml @@ -0,0 +1,158 @@ +--- +lammps_version: 27 Jun 2024 +tags: +date_generated: Mon Aug 12 23:46:30 2024 +epsilon: 1e-10 +skip_tests: +prerequisites: ! | + pair meam +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.manybody +pair_style: meam +pair_coeff: ! | + * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Mo Co Ni V Fe Al Al Cr +extract: ! | + scale 2 +natoms: 64 +init_vdwl: -171.6598108945207 +init_coul: 0 +init_stress: ! |2- + 1.5000244906093522e+02 1.4784843433112908e+02 1.8878670411728504e+02 -8.0067412186590516e+01 4.9436569287006911e+01 -6.3087814983498935e+00 +init_forces: ! |2 + 1 -7.1478062494427608e+00 8.9470631373989686e+00 1.2867076958451909e+01 + 2 -2.4212649493151468e+00 -9.6728792684791065e-01 -3.3304329963633963e+00 + 3 6.4848908706964559e-01 -3.0922904703144066e-01 -1.2907971225248811e+00 + 4 -5.6196991461628514e+00 7.1359699271239716e+00 9.0972001100265203e+00 + 5 -1.6195236884746755e-01 3.9199449957842525e-02 -6.2883860122844171e-01 + 6 -1.5805790911218078e+00 4.4492239034421193e+00 -2.0398891620744237e+00 + 7 -3.8798221590432125e-01 -1.6545871333896967e+00 9.0324680518469669e-01 + 8 7.9363816055289904e-01 6.1824005482731988e-02 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ContainsRegex(errmsg)); \ } +#endif // whether to print verbose output (i.e. not capturing LAMMPS screen output). extern bool verbose;