diff --git a/.github/release_steps.md b/.github/release_steps.md index 15ddd59768..71388e115a 100644 --- a/.github/release_steps.md +++ b/.github/release_steps.md @@ -1,42 +1,54 @@ # LAMMPS Release Steps -The following notes chronicle the current steps for preparing and publishing LAMMPS releases. For -definitions of LAMMPS versions and releases mean, please refer to [the corresponding section in the -LAMMPS manual](https://docs.lammps.org/Manual_version.html). +The following notes chronicle the current steps for preparing and +publishing LAMMPS releases. For definitions of LAMMPS versions and +releases, please refer to [the corresponding section in the LAMMPS +manual](https://docs.lammps.org/Manual_version.html). ## LAMMPS Feature Release -A LAMMPS feature release is currently prepared after about 500 to 750 commits to the 'develop' -branch or after a period of four weeks up to two months. This is not a fixed rule, though, since -external circumstances can cause delays in preparing a release, or pull requests that are desired to -be merged for the release are not yet completed. +A LAMMPS feature release is currently prepared after about 500 to 750 +commits to the 'develop' branch or after a period of four weeks up to +two months. This is not a fixed rule, though, since external +circumstances can cause delays in preparing a release, or pull requests +that are desired to be merged for the release are not yet completed. ### Preparing a 'next\_release' branch Create a 'next\_release' branch off 'develop' and make the following changes: -- set the LAMMPS\_VERSION define to the planned release date in src/version.h in the format - "D Mmm YYYY" or "DD Mmm YYYY" +- set the LAMMPS\_VERSION define to the planned release date in + src/version.h in the format "D Mmm YYYY" or "DD Mmm YYYY" - remove the LAMMPS\_UPDATE define in src/version.h - update the release date in doc/lammps.1 -- update all TBD arguments for ..versionadded::, ..versionchanged:: ..deprecated:: to the - planned release date in the format "DMmmYYYY" or "DDMmmYYYY" -- check release notes for merged new features and check if ..versionadded:: or ..versionchanged:: - are missing and need to be added -Submit this pull request, rebase if needed. This is the last pull request merged for the release -and should not contain any other changes. (Exceptions: this document, last minute trivial(!) changes). +- update all TBD arguments for ..versionadded::, ..versionchanged:: + ..deprecated:: to the planned release date in the format "DMmmYYYY" or + "DDMmmYYYY" +- check release notes for merged new features and check if + ..versionadded:: or ..versionchanged:: are missing and need to be + added -This PR shall not be merged before **all** pending tests have completed and cleared. If needed, a -bugfix pull request should be created and merged to clear all tests. +Submit this pull request, rebase if needed. This is the last pull +request merged for the release and should not contain any other +changes. (Exceptions: this document, last minute trivial(!) changes). + +This PR shall not be merged before **all** pending tests have completed +and cleared. We currently use a mix of automated tests running on +either Temple's Jenkins cluster or GitHub workflows. Those include time +consuming tests not run on pull requests. If needed, a bugfix pull +request should be created and merged to clear all tests. ### Create release on GitHub -When all pending pull requests for the release are merged and have cleared testing, the -'next\_release' branch is merged into 'develop'. +When all pending pull requests for the release are merged and have +cleared testing, the 'next\_release' branch is merged into 'develop'. -Check out 'develop' locally, pull the latest changes, merge them into 'release', apply a suitable -release tag (for historical reasons the tag starts with "patch_" followed by the date, and finally -push everything back to GitHub. Example: +Check out or update the 'develop' branch locally, pull the latest +changes, merge them into 'release' with a fast forward(!) merge, and +apply a suitable release tag (for historical reasons the tag starts with +"patch_" followed by the date, and finally push everything back to +GitHub. There should be no commits made to 'release' but only +fast forward merges. Example: ``` git checkout develop @@ -48,58 +60,137 @@ git tag -s -m "LAMMPS feature release 19 November 2024" patch_19Nov2024 git push git@github.com:lammps/lammps.git --tags develop release ``` -Go to https://github.com/lammps/lammps/releases and create a new (draft) release page or check the -existing draft for any necessary changes from pull requests that were merged but are not listed. -Then select the applied tag for the release in the "Choose a tag" dropdown list. Go to the bottom of -the list and select the "Set as pre-release" checkbox. The "Set as the latest release" button is +Applying this tag will trigger two actions on the Temple Jenkins cluster: +- The online manual at https://docs.lammps.org/ will be updated to the + state of the 'release' branch. Merges to the 'develop' branch will + trigger updating https://docs.lammps.org/latest/ so by reviewing the + version of the manual under the "latest" URL, it is possible to preview + what the updated release documentation will look like. +- A downloadable tar archive of the LAMMPS distribution that includes the + html format documentation and a PDF of the manual will be created and + uploaded to the download server at https://download.lammps.org/tars + Note that the file is added, but the `index.html` file is not updated, + so it is not yet publicly visible. + +Go to https://github.com/lammps/lammps/releases and create a new (draft) +release page with a summary of all the changes included and references +to the pull requests they were merged from or check the existing draft +for any necessary changes from pull requests that were merged but are +not listed. Then select the applied tag for the release in the "Choose +a tag" dropdown list. Go to the bottom of the list and select the "Set +as pre-release" checkbox. The "Set as the latest release" button is reserved for stable releases and updates to them. -If everything is in order, you can click on the "Publish release" button. Otherwise, click on "Save -draft" and finish pending tasks until you can return to edit the release page and publish it. +If everything is in order, you can click on the "Publish release" +button. Otherwise, click on "Save draft" and finish pending tasks until +you can return to edit the release page and publish it. -### Update download website, prepare pre-compiled packages, update packages to GitHub +### Prepare pre-compiled packages, update packages to GitHub -Publishing the release on GitHub will trigger the Temple Jenkins cluster to update -the https://docs.lammps.org/ website with the documentation for the new feature release -and it will create a tarball for download (which contains the translated manual). +Build a fully static LAMMPS installation using a musl-libc +cross-compiler, install into a lammps-static folder, and create a +tarball called lammps-linux-x86_64-19Nov2024.tar.gz (or using a +corresponding date with a future release) from the lammps-static folder. +A suitable build environment is provided with the +https://download.lammps.org/static/fedora37_musl.sif container image. -Build a fully static LAMMPS installation using a musl-libc cross-compiler, install into a -lammps-static folder, and create a tarball called lammps-linux-x86_64-19Nov2024.tar.gz (or using a -corresponding date with a future release) from the lammps-static folder and upload it to GitHub +``` sh +rm -rf release-packages +mkdir release-packages +cd release-packages +wget https://download.lammps.org/static/fedora41_musl.sif +apptainer shell fedora41_musl.sif +git clone -b release --depth 10 https://github.com/lammps/lammps.git lammps-release +cmake -S lammps-release/cmake -B build-release -G Ninja -D CMAKE_INSTALL_PREFIX=$PWD/lammps-static -D CMAKE_TOOLCHAIN_FILE=/usr/musl/share/cmake/linux-musl.cmake -C lammps-release/cmake/presets/most.cmake -C lammps-release/cmake/presets/kokkos-openmp.cmake -D DOWNLOAD_POTENTIALS=OFF -D BUILD_MPI=OFF -D BUILD_TESTING=OFF -D CMAKE_BUILD_TYPE=Release -D PKG_ATC=ON -D PKG_AWPMD=ON -D PKG_MANIFOLD=ON -D PKG_MESONT=ON -D PKG_MGPT=ON -D PKG_ML-PACE=ON -D PKG_ML-RANN=ON -D PKG_MOLFILE=ON -D PKG_PTM=ON -D PKG_QTB=ON -D PKG_SMTBQ=ON +cmake --build build-release --target all +cmake --build build-release --target install +/usr/musl/bin/x86_64-linux-musl-strip lammps-static/bin/* +tar -czvvf lammps-linux-x86_64-19Nov2024.tar.gz lammps-static +exit # fedora 41 container +``` + +The resulting tar archive can be uploaded to the GitHub release page with: + +``` +gh release upload patch_19Nov2024 lammps-linux-x86_64-19Nov2024.tar.gz +``` + +Make sure you have the `flatpak` and `flatpak-builder` packages +installed locally (they cannot be used from the container) and build a +LAMMPS and LAMMPS-GUI flatpak bundle in the `release-packages` folder with: -``` -gh release upload patch_19Nov2024 ~/Downloads/lammps-linux-x86_64-19Nov2024.tar.gz +``` sh +flatpak --user remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo +flatpak-builder --force-clean --verbose --repo=$PWD/flatpak-repo --install-deps-from=flathub --state-dir=$PWD --user --ccache --default-branch=release flatpak-build lammps-release/tools/lammps-gui/org.lammps.lammps-gui.yml +flatpak build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose $PWD/flatpak-repo LAMMPS-Linux-x86_64-GUI-19Nov2024.flatpak org.lammps.lammps-gui release ``` +The resulting flatpak bundle file can be uploaded to the GitHub release page with: + +``` +gh release upload patch_19Nov2024 LAMMPS-Linux-x86_64-GUI-19Nov2024.flatpak +``` + +Also build serial executable packages that also include LAMMPS-GUI for +Linux, macOS, and Windows, and upload them to the GitHub release. + +Clean up: + +``` sh +cd .. +rm -r release-packages +``` + +TODO: +- add detailed commands for building GUI packages on Ubuntu 20.04LTS (move to 22.04LTS?), + macOS, and Windows cross-compiler and upload to GitHub +- build all Windows cross-compiled installer packages using lammps-packages repo + +### Update download website + +Check out the LAMMPS website repo +https://github.com/lammps/lammps-website.git and edit the file +`src/download.txt` for the new release. Test translation with `make +html` and review `html/download.html` Then add and commit to git and +push the changes to GitHub. The Temple Jenkis cluster will +automatically update https://www.lammps.org/download.html accordingly. + +Notify Steve of the release so he can update `src/bug.txt` on the +website from the available release notes. ## LAMMPS Stable Release -A LAMMPS stable release is prepared about once per year in the months July, August, or September. -One (or two, if needed) feature releases before the stable release shall contain only bug fixes -or minor feature updates in optional packages. Also substantial changes to the core of the code -shall be applied rather toward the beginning of a development cycle between two stable releases -than toward the end. The intention is to stablilize significant change to the core and have -outside users and developers try them out during the development cycle; the sooner the changes -are included, the better chances for spotting peripheral bugs and issues. +A LAMMPS stable release is prepared about once per year in the months +July, August, or September. One (or two, if needed) feature releases +before the stable release shall contain only bug fixes or minor feature +updates in optional packages. Also substantial changes to the core of +the code shall be applied rather toward the beginning of a development +cycle between two stable releases than toward the end. The intention is +to stablilize significant change to the core and have outside users and +developers try them out during the development cycle; the sooner the +changes are included, the better chances for spotting peripheral bugs +and issues. ### Prerequesites -Before making a stable release all remaining backported bugfixes shall be released as a (final) -stable update release (see below). +Before making a stable release all remaining backported bugfixes shall +be released as a (final) stable update release (see below). -A LAMMPS stable release process starts like a feature release (see above), only that this feature -release is called a "Stable Release Candidate" and no assets are uploaded to GitHub. +A LAMMPS stable release process starts like a feature release (see +above), only that this feature release is called a "Stable Release +Candidate" and no assets are uploaded to GitHub. ### Synchronize 'maintenance' branch with 'release' -The state of the 'release' branch is then transferred to the 'maintenance' branch (which will -have diverged significantly from 'release' due to the selectively backported bug fixes). +The state of the 'release' branch is then transferred to the +'maintenance' branch (which will have diverged significantly from +'release' due to the selectively backported bug fixes). ### Fast-forward merge of 'maintenance' into 'stable' and apply tag -At this point it should be possible to do a fast-forward merge of 'maintenance' to 'stable' -and then apply the stable\_DMmmYYYY tag. +At this point it should be possible to do a fast-forward merge of +'maintenance' to 'stable' and then apply the stable\_DMmmYYYY tag. ### Push branches and tags diff --git a/doc/lammps.1 b/doc/lammps.1 index cb52813a4d..d6d43cc081 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "19 November 2024" "2024-11-19" +.TH LAMMPS "1" "4 February 2025" "2025-02-04" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 19 November 2024 +\- Molecular Dynamics Simulator. Version 4 February 2025 .SH SYNOPSIS .B lmp @@ -311,7 +311,7 @@ the chapter on errors in the manual gives some additional information about error messages, if possible. .SH COPYRIGHT -© 2003--2024 Sandia Corporation +© 2003--2025 Sandia Corporation This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 761c743e2a..be4b312578 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -203,7 +203,7 @@ LAMMPS. check if the detected or selected compiler is compatible with the C++ support requirements of LAMMPS and stop with an error, if this is not the case. A C++11 compatible compiler is currently - required, but a transition to require C++17 is in progess and + required, but a transition to require C++17 is in progress and planned to be completed in Summer 2025. Currently, setting ``-DLAMMPS_CXX11=yes`` is required when configuring with CMake while using a C++11 compatible compiler that does not support C++17, @@ -329,7 +329,7 @@ LAMMPS. either as a binary package or through compiling from source. While a C++11 compatible compiler is currently sufficient to compile - LAMMPS, a transition to require C++17 is in progess and planned to + LAMMPS, a transition to require C++17 is in progress and planned to be completed in Summer 2025. Currently, setting ``-DLAMMPS_CXX11`` in the ``LMP_INC =`` line in the machine makefile is required when using a C++11 compatible compiler that does not support C++17. diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 75a7bb83cb..048a54ed37 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -115,7 +115,9 @@ OPT. * :doc:`gw/zbl ` * :doc:`harmonic/cut (o) ` * :doc:`hbond/dreiding/lj (o) ` + * :doc:`hbond/dreiding/lj/angleoffset (o) ` * :doc:`hbond/dreiding/morse (o) ` + * :doc:`hbond/dreiding/morse/angleoffset (o) ` * :doc:`hdnnp ` * :doc:`hippo (g) ` * :doc:`ilp/graphene/hbn (t) ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index be775f4c19..de60d6636c 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -87,7 +87,7 @@ Minimize style fire/old .. deprecated:: 8Feb2023 Minimize style *fire/old* has been removed. Its functionality can be -reproduced with *fire* with specific options. Please see the +reproduced with style *fire* with specific options. Please see the :doc:`min_modify command ` documentation for details. Pair style mesont/tpm, compute style mesont, atom style mesont diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index 97cf0fc10e..9213efa18f 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -203,6 +203,7 @@ processed in the expected order before types are removed from dynamic dispatch. .. admonition:: Important Notes + :class: note In order to be able to detect incompatibilities at compile time and to avoid unexpected behavior, it is crucial that all member functions diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 2d136055a4..3f78f33d25 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -270,7 +270,10 @@ There are multiple "signatures" that can be called: - ``Error::all(FLERR, idx, "Error message")``: this is for argument parsing where "idx" is the index (starting at 0) of the argument for a LAMMPS command that is causing the failure (use -1 for the command - itself). The output may also include the last input line *before* and + itself). For index 0, you need to use the constant ``Error::ARGZERO`` + to work around the inability of some compilers to disambiguate between + a NULL pointer and an integer constant 0, even with an added type cast. + The output may also include the last input line *before* and *after*, if they differ due to substituting variables. A textual indicator is pointing to the specific word that failed. Using the constant ``Error::NOPOINTER`` in place of the *idx* argument will diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index 09f3d893db..96efead1a2 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -4,9 +4,172 @@ Error and warning details Many errors or warnings are self-explanatory and thus straightforward to resolve. However, there are also cases, where there is no single cause and explanation, where LAMMPS can only detect symptoms of an error but -not the exact cause, or where the explanation needs to be more detailed than -what can be fit into a message printed by the program. The following are -discussions of such cases. +not the exact cause, or where the explanation needs to be more detailed +than what can be fit into a message printed by the program. The +following are discussions of such cases. + +- :ref:`Unknown identifier in data file ` +- :ref:`Incorrect format in ... section of data file ` +- :ref:`Illegal variable command: expected X arguments but found Y ` +- :ref:`Out of range atoms - cannot compute ... ` +- :ref:`Too many neighbor bins ` +- :ref:`Cannot use neighbor bins - box size \<\< cutoff ` +- :ref:`Domain too large for neighbor bins ` +- :ref:`Molecule topology/atom exceeds system topology/atom ` +- :ref:`Molecule topology type exceeds system topology type ` +- :ref:`Molecule attributes do not match system attributes ` + +------ + +General troubleshooting advice +------------------------------ + +Below are suggestions that can help to understand the causes of problems +with simulations leading to errors or unexpected results. + +Create a small test system +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Debugging problems often requires running a simulation many times with +small modifications, thus it can be a huge time saver to first assemble +a small test system input that has the same issue, but will take much +time until it triggers the error condition. Also, it will be easier to +see what happens. + +Visualize your trajectory +^^^^^^^^^^^^^^^^^^^^^^^^^ + +To better understand what is causing problems, it is often very useful +to visualize the system close to the point of failure. It may be +necessary to have LAMMPS output trajectory frames rather frequently. To +avoid gigantic files, you can use :doc:`dump_modify delay ` +to delay output until the critical section is reached, and you can use a +smaller test system (see above). + +Parallel versus serial +^^^^^^^^^^^^^^^^^^^^^^ + +Issues where something is "lost" or "missing" often exhibit that issue +only when running in parallel. That doesn't mean there is no problem, +only the symptoms are not triggering an error quickly. Correspondingly, +errors may be triggered faster with more processors and thus smaller +sub-domains. + +Fast moving atoms +^^^^^^^^^^^^^^^^^ + +Fast moving atoms may be "lost" or "missing" when their velocity becomes +so large that they can cross a sub-domain within one timestep. This +often happens when atoms are too close, but atoms may also "move" too +fast from sub-domain to sub-domain if the box changes rapidly, e.g. when +setting a large an initial box with :doc:`shrink-wrap boundary +conditions ` that collapses on the first step (in this case +the solution is often using 'm' instead of 's' as boundary condition). + +To reduce the impact of "close contacts", one can remove those atoms or +molecules with something like :doc:`delete_atoms overlap 0.1 all all +`. With periodic boundaries, a close contact pair of atoms +may be on opposite sides of the simulation box. Another option would be +to first run a minimization (aka quench) before starting the MD. Reducing +the time step can also help. Many times, one just needs to "ease" the +system into a balanced state and can then switch to more aggressive settings. + +The speed of atoms during an MD depends on the steepness of the +potential function and their mass. Since the positions and velocities +of atoms are computed with finite timesteps, they choice of timestep can +be too large for a stable numeric integration of the trajectory. In +those cases using (temporarily) :doc:`fix nve/limit ` or +:doc:`fix dt/reset ` can help to avoid too large updates +or adapt the timestep according to the displacements. + + +Pressure, forces, positions becoming NaN of Inf +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Some potentials can overflow or have a division by zero with close contacts +or bad geometries (for the given force styles in use) leading to forces +that can no longer be represented as numbers. Those will show as "NaN" or +"Inf". On most machines, the program will continue, but there is no way +to recover from it and those NaN or Inf values will propagate. So-called +:doc:`"soft-core" potentials ` or the :doc:`"soft" repulsive-only +pair style ` are less prone for this behavior (depending on the +settings in use) and can be used at the beginning of a simulation. Also, +single precision numbers can overflow much faster, so for the GPU or INTEL +package it may be beneficial to run with double precision initially before +switching to mixed or single precision for faster execution when the system +has relaxed. + +Communication cutoff +^^^^^^^^^^^^^^^^^^^^ + +The communication cutoff determines the "overlap" between sub-domains +and atoms in these regions are referred to in LAMMPS as "ghost atoms". +This region has to be large enough to contain all atoms of a bond, +angle, dihedral or improper with just one atom in the actual sub-domain. +Typically, this cutoff is set to the largest cutoff from the :doc:`pair +style(s) ` plus the :doc:`neighbor list skin distance +` and will be more than sufficient for all bonded +interactions. But if the pair style cutoff is small this may bot be +enough. LAMMPS will print a warning in this case using some heuristic +based on the equilibrium bond length, but that may not be sufficient for +cases where the force constants are small and thus bonds may be +stretched very far. The communication cutoff can be adjusted with +:doc:`comm_modify cutoff \ `, but setting this too +large will waste CPU time and memory. + +Neighbor list settings +^^^^^^^^^^^^^^^^^^^^^^ + +Every time LAMMPS rebuilds the neighbor lists, LAMMPS will also check +for "lost" or "missing" atoms. Thus it can help to use very +conservative :doc:`neighbor list settings ` and then +examine the neighbor list statistics if the neighbor list rebuild can be +safely delayed. Rebuilding the neighbor list less frequently +(i.e. through increasing the *delay* or *every* setting has diminishing +returns and increasing risks). + +Ignoring lost atoms +^^^^^^^^^^^^^^^^^^^ + +It is tempting to use the :doc:`thermo_modify lost ignore ` +to avoid that LAMMPS stops with an error. This setting should, however, +*only* be used when atoms *should* leave the system. In general, ignoring +a problem does not solve it. + +Units +^^^^^ + +A frequent cause for a variety of problems is due to using the wrong +:doc:`units ` settings for a particular potentials, especially +when reading them from a potential file. Most of the (example) +potentials bundled with LAMMPS have a "UNITS:" tag that allows LAMMPS to +check of the units are consistent with what is intended, but potential +files from publications or potential parameter databases may lack this +metadata information and thus will not error out or warn when using the +wrong setting. Most potential files usually use "metal" units, but some +are parameterized for other settings, most notably :doc:`ReaxFF +potentials ` that use "real" units. + +Also, individual parameters for :doc:`pair_coeff ` commands +taken from publications or other MD software, may need to be converted +and sometimes in unexpected ways. Thus some careful checking is +recommended. + +No error message printed +^^^^^^^^^^^^^^^^^^^^^^^^ + +In some cases - especially when running in parallel with MPI - LAMMPS +may stop without displaying an error. But that does not mean, that +there was no error message, instead it is highly likely that the message +was written to a buffer and LAMMPS was aborted before the buffer was +output. Usually, output buffers are output for every line of output, +but sometimes, this is delayed until 4096 or 8192 bytes of output have +been accumulated. This buffering for screen and logfile output can be +disabled by using the :ref:`-nb or -nonbuf ` command-line flag. +This is most often needed when debugging crashing multi-replica +calculations. + +------ .. _err0001: @@ -77,3 +240,130 @@ Thus missing quotes or accidental extra whitespace will lead to the error shown in the header because the unquoted whitespace will result in the text being broken into more "words", i.e. the variable expression being split. + +.. _err0004: + +Out of range atoms - cannot compute ... +--------------------------------------- + +The PPPM (and also PPPMDisp and MSM) methods require to assemble a grid +of electron density data derived from the (partial) charges assigned to +the atoms. This charges are smeared out across multiple grid points +(see :doc:`kspace_modify order `). When running in +parallel with MPI, LAMMPS uses a :doc:`domain decomposition scheme +` where each processor manages a subset of atoms and +thus also a grid representing the density, which covers the actual +volume of the sub-domain and some extra space corresponding to the +:doc:`neighbor list skin `. These are then :doc:`combined and +redistributed ` for parallel processing of the +long-range component of the Coulomb interaction. + +The ``Out of range atoms`` error can happen, when atoms move too fast or +the neighbor list skin is too small or the neighbor lists are not +updated frequently enough. Then the smeared charges cannot be fully +assigned to the density grid for all atoms. LAMMPS checks for this +condition and stops with an error. Most of the time, this is an +indication of a system with very high forces, most often at the +beginning of a simulation or when boundary conditions are changed. The +error becomes more likely with more MPI processes. + +There are multiple options to explore for avoiding the error. The best +choice depends strongly on the individual system, and often a +combination of changes is required. For example, more conservative MD +parameter settings can be used (larger neighbor skin, shorter time step, +more frequent neighbor list updates). Sometimes, it helps to revisit +the system generation and avoid close contacts when building it, or use +the :doc:`delete_atoms overlap` command to delete those +close contact atoms, or run a minimization before the MD. It can also +help to temporarily use a cutoff-Coulomb pair style and no kspace style +until the system has somewhat equilibrated and then switch to the +long-range solver. + +.. _err0009: + +Too many neighbor bins +---------------------- + +The simulation box has become too large relative to the size of a +neighbor bin and LAMMPS is unable to store the needed number of +bins. This typically implies the simulation box has expanded too far. +This can happen when some atoms move rapidly apart with shrink-wrap +boundaries or when a fix (like fix deform or a barostat) excessively +grows the simulation box. + +.. _err0015: + +Cannot use neighbor bins - box size \<\< cutoff +----------------------------------------------- + +LAMMPS is unable to build neighbor bins since the size of the box is +much smaller than an interaction cutoff in at least one of its dimensions. +Typically, this error is triggered when the simulation box has one very +thin dimension. If a cubic neighbor bin had to fit exactly within +the thin dimension, then an inordinate amount of bins would be created to +fill space. This error can be avoided using the generally slower +:doc:`nsq neighbor style ` or by increasing the size of the +smallest box lengths. + +.. _err0017: + +Domain too large for neighbor bins +---------------------------------- + +The domain has become extremely large so that neighbor bins cannot +be used. Too many neighbor bins would need to be created to fill space +Most likely, one or more atoms have been blown out of the simulation +box to a great distance or a fix (like fix deform or a barostat) has +excessively grown the simulation box. + +.. _err0024: + +Molecule topology/atom exceeds system topology/atom +--------------------------------------------------- + +LAMMPS uses :doc:`domain decomposition ` to +distribute data (i.e. atoms) across the MPI processes in parallel runs. +This includes topology data, that is data about bonds, angles, +dihedrals, impropers and :doc:`"special" neighbors `. +This information is stored with either one or all atoms involved in such +a topology entry (which of the two option applies depends on the +:doc:`newton ` setting for bonds. When reading a data file, +LAMMPS analyzes the requirements for this file and then the values +are "locked in" and cannot be extended. + +So loading a molecule file that requires more of the topology per atom +storage or adding a data file with such needs will lead to an error. To +avoid the error, one or more of the `extra/XXX/per/atom` keywords are +required to extend the corresponding storage. It is no problem to +choose those numbers generously and have more storage reserved than +actually needed, but having these numbers set too small will lead to an +error. + +.. _err0025: + +Molecule topology type exceeds system topology type +--------------------------------------------------- + +The total number of atom, bond, angle, dihedral, and improper types is +"locked in" when LAMMPS creates the simulation box. This can happen +through either the :doc:`create_box `, the :doc:`read_data +`, or the :doc:`read_restart ` command. After +this it is not possible to refer to an additional type. So loading a +molecule file that uses additional types or adding a data file that +would require additional types will lead to an error. To avoid the +error, one or more of the `extra/XXX/types` keywords are required to +extend the maximum number of the individual types. + +.. _err0026: + +Molecule attributes do not match system attributes +-------------------------------------------------- + +Choosing an :doc:`atom_style ` in LAMMPS determines which +per-atom properties are available. In a :doc:`molecule file +`, however, it is possible to add sections (for example Masses +or Charges) that are not supported by the atom style. Masses for +example, are usually not a per-atom property, but defined through the +atom type. Thus it would not be required to have a Masses section and +the included data would be ignored. LAMMPS prints this warning to +inform about this case. diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index bc641a237f..ea0ade5cf4 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -323,6 +323,12 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype set_internal_variable: subroutine :f eval: :f:func:`eval` :ftype eval: function + :f clearstep_compute: :f:subr:`clearstep_compute` + :ftype clearstep_compute: subroutine + :f addstep_compute: :f:subr:`addstep_compute` + :ftype addstep_compute: subroutine + :f addstep_compute_all: :f:subr:`addstep_compute_all` + :ftype addstep_compute_all: subroutine :f gather_atoms: :f:subr:`gather_atoms` :ftype gather_atoms: subroutine :f gather_atoms_concat: :f:subr:`gather_atoms_concat` @@ -956,6 +962,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type :f:func:`extract_atom` between runs. .. admonition:: Array index order + :class: tip Two-dimensional arrays returned from :f:func:`extract_atom` will be **transposed** from equivalent arrays in C, and they will be indexed @@ -1068,6 +1075,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type you based on data from the :cpp:class:`Compute` class. .. admonition:: Array index order + :class: tip Two-dimensional arrays returned from :f:func:`extract_compute` will be **transposed** from equivalent arrays in C, and they will be indexed @@ -1326,6 +1334,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type :rtype data: polymorphic .. admonition:: Array index order + :class: tip Two-dimensional global, per-atom, or local array data from :f:func:`extract_fix` will be **transposed** from equivalent arrays in @@ -1450,11 +1459,62 @@ Procedures Bound to the :f:type:`lammps` Derived Type an internal-style variable, an error is generated. :p character(len=*) name: name of the variable - :p read(c_double) val: new value to assign to the variable + :p real(c_double) val: new value to assign to the variable :to: :cpp:func:`lammps_set_internal_variable` -------- +.. f:function:: eval(expr) + + This function is a wrapper around :cpp:func:`lammps_eval` that takes a + LAMMPS equal style variable string, evaluates it and returns the resulting + scalar value as a floating-point number. + + .. versionadded:: 4Feb2025 + + :p character(len=\*) expr: string to be evaluated + :to: :cpp:func:`lammps_eval` + :r value [real(c_double)]: result of the evaluated string + +-------- + +.. f:subroutine:: clearstep_compute() + + Clear whether a compute has been invoked + + .. versionadded:: 4Feb2025 + + :to: :cpp:func:`lammps_clearstep_compute` + +-------- + +.. f:subroutine:: addstep_compute(nextstep) + + Add timestep to list of future compute invocations + if the compute has been invoked on the current timestep + + .. versionadded:: 4Feb2025 + + overloaded for 32-bit and 64-bit integer arguments + + :p integer(kind=8 or kind=4) nextstep: next timestep + :to: :cpp:func:`lammps_addstep_compute` + +-------- + +.. f:subroutine:: addstep_compute_all(nextstep) + + Add timestep to list of future compute invocations + + .. versionadded:: 4Feb2025 + + overloaded for 32-bit and 64-bit integer arguments + + :p integer(kind=8 or kind=4) nextstep: next timestep + :to: :cpp:func:`lammps_addstep_compute_all` + +-------- + .. f:subroutine:: gather_atoms(name, count, data) This function calls :cpp:func:`lammps_gather_atoms` to gather the named diff --git a/doc/src/Howto_barostat.rst b/doc/src/Howto_barostat.rst index 0c25e2c53c..89ff4d183f 100644 --- a/doc/src/Howto_barostat.rst +++ b/doc/src/Howto_barostat.rst @@ -10,20 +10,21 @@ and/or pressure (P) is specified by the user, and the thermostat or barostat attempts to equilibrate the system to the requested T and/or P. -Barostatting in LAMMPS is performed by :doc:`fixes `. Two +Barostatting in LAMMPS is performed by :doc:`fixes `. Three barostatting methods are currently available: Nose-Hoover (npt and -nph) and Berendsen: +nph), Berendsen, and various linear controllers in deform/pressure: * :doc:`fix npt ` * :doc:`fix npt/sphere ` * :doc:`fix npt/asphere ` * :doc:`fix nph ` * :doc:`fix press/berendsen ` +* :doc:`fix deform/pressure ` The :doc:`fix npt ` commands include a Nose-Hoover thermostat and barostat. :doc:`Fix nph ` is just a Nose/Hoover barostat; -it does no thermostatting. Both :doc:`fix nph ` and :doc:`fix press/berendsen ` can be used in conjunction -with any of the thermostatting fixes. +it does no thermostatting. The fixes :doc:`nph `, :doc:`press/berendsen `, and :doc:`deform/pressure ` +can be used in conjunction with any of the thermostatting fixes. As with the :doc:`thermostats `, :doc:`fix npt ` and :doc:`fix nph ` only use translational motion of the @@ -44,9 +45,9 @@ a temperature or pressure compute to a barostatting fix. .. note:: As with the thermostats, the Nose/Hoover methods (:doc:`fix npt ` and :doc:`fix nph `) perform time integration. - :doc:`Fix press/berendsen ` does NOT, so it should - be used with one of the constant NVE fixes or with one of the NVT - fixes. + :doc:`Fix press/berendsen ` and :doc:`fix deform/pressure ` + do NOT, so they should be used with one of the constant NVE fixes or with + one of the NVT fixes. Thermodynamic output, which can be setup via the :doc:`thermo_style ` command, often includes pressure diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 5108009a73..d01bc6a4c5 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -52,6 +52,7 @@ your machine and "release" is one of the 3 branches listed above. between them at any time using "git checkout ".) .. admonition:: Saving time and disk space when using ``git clone`` + :class: note The complete git history of the LAMMPS project is quite large because it contains the entire commit history of the project since fall 2006, diff --git a/doc/src/Library_objects.rst b/doc/src/Library_objects.rst index 53edfce9e6..86b6d253f0 100644 --- a/doc/src/Library_objects.rst +++ b/doc/src/Library_objects.rst @@ -13,6 +13,9 @@ fixes, or variables in LAMMPS using the following functions: - :cpp:func:`lammps_set_internal_variable` - :cpp:func:`lammps_variable_info` - :cpp:func:`lammps_eval` +- :cpp:func:`lammps_clearstep_compute` +- :cpp:func:`lammps_addstep_compute_all` +- :cpp:func:`lammps_addstep_compute` ----------------------- @@ -61,6 +64,21 @@ fixes, or variables in LAMMPS using the following functions: ----------------------- +.. doxygenfunction:: lammps_clearstep_compute + :project: progguide + +----------------------- + +.. doxygenfunction:: lammps_addstep_compute_all + :project: progguide + +----------------------- + +.. doxygenfunction:: lammps_addstep_compute + :project: progguide + +----------------------- + .. doxygenenum:: _LMP_DATATYPE_CONST .. doxygenenum:: _LMP_STYLE_CONST diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst index 28ed891765..bf8e2de407 100644 --- a/doc/src/Run_output.rst +++ b/doc/src/Run_output.rst @@ -117,14 +117,19 @@ number of histogram counts is equal to the number of processors. ---------- -The last section gives aggregate statistics (across all processors) -for pairwise neighbors and special neighbors that LAMMPS keeps track -of (see the :doc:`special_bonds ` command). The number -of times neighbor lists were rebuilt is tallied, as is the number of -potentially *dangerous* rebuilds. If atom movement triggered neighbor -list rebuilding (see the :doc:`neigh_modify ` command), -then dangerous reneighborings are those that were triggered on the -first timestep atom movement was checked for. If this count is +The last section gives aggregate statistics (across all processors) for +pairwise neighbors and special neighbors that LAMMPS keeps track of (see +the :doc:`special_bonds ` command). This section will +not always contain data, for example when there has not been a neighbor +rebuild, or the neighbor list was constructed on the GPU or when a +hybrid pair style was used and LAMMPS cannot determine a suitable (base) +neighbor list to draw the statistics from. + +The number of times neighbor lists were rebuilt is tallied, as is the +number of potentially *dangerous* rebuilds. If atom movement triggered +neighbor list rebuilding (see the :doc:`neigh_modify ` +command), then dangerous reneighborings are those that were triggered on +the first timestep atom movement was checked for. If this count is non-zero you may wish to reduce the delay factor to ensure no force interactions are missed by atoms moving beyond the neighbor skin distance before a rebuild takes place. diff --git a/doc/src/angle_mwlc.rst b/doc/src/angle_mwlc.rst index 9fa4171a63..587afb8009 100644 --- a/doc/src/angle_mwlc.rst +++ b/doc/src/angle_mwlc.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The *mwlc* angle style models a meltable wormlike chain and can be used to model non-linear bending elasticity of polymers, e.g. DNA. *mwlc* diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index 8c5c33e93f..77da77bcfc 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -123,7 +123,7 @@ heuristic maximum strain used by typical non-bpm bond styles. Similar behavior to *break no* can also be attained by setting an arbitrarily high value of :math:`\epsilon_c`. One cannot use *break no* with *smooth yes*. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The *volume/factor* keyword toggles whether an additional multibody contribution is added to he force using the formulation in diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index c416ca21ea..f7c5c17159 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -15,15 +15,12 @@ Syntax .. parsed-literal:: - *mode* value = *single*, *multi*, or *multi/old* = communicate atoms within a single or multiple distances + *mode* value = *single* or *multi* = communicate atoms within a single or multiple distances *cutoff* value = Rcut (distance units) = communicate atoms from this far away *cutoff/multi* collection value collection = atom collection or collection range (supports asterisk notation) value = Rcut (distance units) = communicate atoms for selected types from this far away *reduce/multi* arg = none = reduce number of communicated ghost atoms for multi style - *cutoff/multi/old* type value - type = atom type or type range (supports asterisk notation) - value = Rcut (distance units) = communicate atoms for selected types from this far away *group* value = group-ID = only communicate atoms in the group *vel* value = *yes* or *no* = do or do not communicate velocity info with ghost atoms @@ -66,19 +63,16 @@ subdomain. The distance is by default the maximum of the neighbor cutoff across all atom type pairs. For many systems this is an efficient algorithm, but for systems with -widely varying cutoffs for different type pairs, the *multi* or *multi/old* mode can -be faster. In *multi*, each atom is assigned to a collection which should -correspond to a set of atoms with similar interaction cutoffs. -See the :doc:`neighbor ` command for a detailed description of collections. -In this case, each atom collection is assigned its own distance -cutoff for communication purposes, and fewer atoms will be -communicated. in *multi/old*, a similar technique is used but atoms -are grouped by atom type. See the :doc:`neighbor multi ` and -:doc:`neighbor multi/old ` commands for +widely varying cutoffs for different type pairs, the *multi* mode can be +faster. In *multi*, each atom is assigned to a collection which should +correspond to a set of atoms with similar interaction cutoffs. See the +:doc:`neighbor ` command for a detailed description of +collections. In this case, each atom collection is assigned its own +distance cutoff for communication purposes, and fewer atoms will be +communicated. See the :doc:`neighbor multi ` command for neighbor list construction options that may also be beneficial for -simulations of this kind. The *multi* communication mode is only compatible -with the *multi* neighbor style. The *multi/old* communication mode is comparable -with both the *multi* and *multi/old* neighbor styles. +simulations of this kind. The *multi* communication mode is only +compatible with the *multi* neighbor style. The *cutoff* keyword allows you to extend the ghost cutoff distance for communication mode *single*, which is the distance from the borders @@ -108,14 +102,12 @@ simulation to account for potential changes in the number of collections. Custom cutoffs are preserved between runs but if collections are redefined, one may want to re-specify the communication cutoffs. For granular pair styles,the default cutoff is set to the sum -of the current maximum atomic radii for each collection. The -*cutoff/multi/old* option is similar to *cutoff/multi* except it -operates on atom types as opposed to collections. +of the current maximum atomic radii for each collection. The *reduce/multi* option applies to *multi* and sets the communication -cutoff for a particle equal to the maximum interaction distance between particles -in the same collection. This reduces the number of -ghost atoms that need to be communicated. This method is only compatible with the +cutoff for a particle equal to the maximum interaction distance between +particles in the same collection. This reduces the number of ghost atoms +that need to be communicated. This method is only compatible with the *multi* neighbor style and requires a half neighbor list and Newton on. See the :doc:`neighbor multi ` command for more information. diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst index 46fac9fab3..37dc0954f7 100644 --- a/doc/src/compute_gaussian_grid_local.rst +++ b/doc/src/compute_gaussian_grid_local.rst @@ -30,7 +30,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Define a computation that calculates a Gaussian representation of the ionic structure. This representation is used for the efficient evaluation diff --git a/doc/src/fix_efield_lepton.rst b/doc/src/fix_efield_lepton.rst index 5deec4a15e..84fdd2f83f 100644 --- a/doc/src/fix_efield_lepton.rst +++ b/doc/src/fix_efield_lepton.rst @@ -40,7 +40,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst index a4d7d9d387..d85ebc8d34 100644 --- a/doc/src/fix_imd.rst +++ b/doc/src/fix_imd.rst @@ -120,7 +120,7 @@ with different units or as a measure to tweak the forces generated by the manipulation of the IMD client, this option allows to make adjustments. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 In `IMDv3 `_, the IMD protocol has been extended to allow for the transmission of simulation time, box dimensions, atomic coordinates, diff --git a/doc/src/fix_python_invoke.rst b/doc/src/fix_python_invoke.rst index ad55882270..4f33f5483b 100644 --- a/doc/src/fix_python_invoke.rst +++ b/doc/src/fix_python_invoke.rst @@ -66,6 +66,15 @@ gives access to the LAMMPS state from Python. from these callbacks, trying to execute input script commands will in the best case not work or in the worst case result in undefined behavior. +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. + Restrictions """""""""""" diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 107695f0f6..068d1de995 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -200,8 +200,8 @@ The 2 values in the global vector are as follows: The per-atom vector stores the molecule ID for each atom as identified by the fix. If an atom is not in a molecule, its ID will be 0. For atoms in the same molecule, the molecule ID for all of them -will be the same and will be equal to the smallest atom ID of -any atom in the molecule. +will be the same, and molecule IDs will range from 1 to the number +of molecules. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 0d864cce88..81a411ffc8 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -248,11 +248,11 @@ listed in the following table. | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ -If a granular submodel calculates additional contact information (e.g. the -heat submodels calculate the amount of heat exchanged), these quantities +If a granular sub-model calculates additional contact information (e.g. the +heat sub-models calculate the amount of heat exchanged), these quantities are appended to the end of this array. First, any extra values from the -normal submodel are appended followed by the damping, tangential, rolling, -twisting, then heat models. See the descriptions of granular submodels in +normal sub-model are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular sub-models in the :doc:`pair granular ` page for information on any extra quantities. diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 0e5e98f1a8..4ad3b9d6c5 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -269,11 +269,11 @@ listed in the following table. | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ -If a granular submodel calculates additional contact information (e.g. the -heat submodels calculate the amount of heat exchanged), these quantities +If a granular sub-model calculates additional contact information (e.g. the +heat sub-models calculate the amount of heat exchanged), these quantities are appended to the end of this array. First, any extra values from the -normal submodel are appended followed by the damping, tangential, rolling, -twisting, then heat models. See the descriptions of granular submodels in +normal sub-model are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular sub-models in the :doc:`pair granular ` page for information on any extra quantities. diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index f4a706e75c..d36f19b0d5 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -84,10 +84,10 @@ energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. -The choice of a norm can be modified for the min styles *cg*, *sd*\ -, *quickmin*, *fire*, *fire/old*, *spin*, *spin/cg* and -*spin/lbfgs* using the *norm* keyword. The default *two* norm computes -the 2-norm (Euclidean length) of the global force vector: +The choice of a norm can be modified for the min styles *cg*, *sd*, +*quickmin*, *fire*, *spin*, *spin/cg*, and *spin/lbfgs* using the +*norm* keyword. The default *two* norm computes the 2-norm +(Euclidean length) of the global force vector: .. math:: || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2} @@ -160,9 +160,9 @@ that modifies the bias and scaling of the velocities of the atoms during the mixing step :ref:`(Echeverri Restrepo) `. This can lead to faster convergence of the minimizer. -The :doc:`min_style ` *fire* is an optimized implementation of -:doc:`min_style ` *fire/old*. It can however behave similarly -to the *fire/old* style by using the following set of parameters: +The :doc:`min_style ` *fire* is an optimized implementation. +It can behave similarly to the previous version by using the following +set of parameters: .. code-block:: LAMMPS diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst index 56efa12f44..c201e53340 100644 --- a/doc/src/minimize.rst +++ b/doc/src/minimize.rst @@ -89,8 +89,8 @@ be more robust than previous line searches we have tried. The backtracking method is described in Nocedal and Wright's Numerical Optimization (Procedure 3.1 on p 41). -The :doc:`minimization styles ` *quickmin*, *fire* and -*fire/old* perform damped dynamics using an Euler integration step. Thus +The :doc:`minimization styles ` *quickmin* and *fire* +perform damped dynamics using an Euler integration step. Thus they require a :doc:`timestep ` be defined. .. note:: diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst index 12d6d91fde..8ccd1fb50d 100644 --- a/doc/src/neighbor.rst +++ b/doc/src/neighbor.rst @@ -11,7 +11,7 @@ Syntax neighbor skin style * skin = extra distance beyond force cutoff (distance units) -* style = *bin* or *nsq* or *multi* or *multi/old* +* style = *bin* or *nsq* or *multi* Examples """""""" @@ -83,16 +83,6 @@ is customized or not, also see the :doc:`comm_modify mode multi ` command for communication options that further improve performance in a manner consistent with neighbor style multi. -An alternate style, *multi/old*, sets the bin size to 1/2 of the shortest -cutoff distance and multiple sets of bins are defined to search over for -different atom types. This algorithm used to be the default *multi* -algorithm in LAMMPS but was found to be significantly slower than the new -approach. For the dense binary system, computational costs still grew as -:math:`\lambda^{2d}` at large enough :math:`\lambda`. This is equivalent -to the default style, albeit with a smaller prefactor. For now we are -keeping the old option in case there are use cases where multi/old -outperforms the new multi style. - .. note:: If there are multiple sub-styles in a :doc:`hybrid/overlay pair style diff --git a/doc/src/pair_bpm_spring.rst b/doc/src/pair_bpm_spring.rst index 530be8dfba..19ba4cdbec 100644 --- a/doc/src/pair_bpm_spring.rst +++ b/doc/src/pair_bpm_spring.rst @@ -85,7 +85,7 @@ commands, or by mixing as described below: * :math:`r_c` (distance units) * :math:`\gamma` (force/velocity units) -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Additionally, if *anharmonic* is set to *yes*, a fourth coefficient must be provided: diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index 9c8726b2a1..d6a548e01f 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -26,7 +26,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 0a44ccb197..f54079daf1 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -258,7 +258,7 @@ in damping model. The definition of multiple *mdr* models in the *pair_style* is currently not supported. Similarly, the *mdr* model cannot be combined with a different normal -model in the *pair_style*. Physically this means that only one homogenous +model in the *pair_style*. Physically this means that only one homogeneous collection of particles governed by a single *mdr* model is allowed. The *mdr* model currently only supports *fix wall/gran/region*, not @@ -303,6 +303,7 @@ radius in the *mdr* model, the keyword/arg pair *cutoff radius* must be specifie simulation involving 200 particles named *in.tableting.200*. The second is a triaxial compaction simulation involving 12 particles named *in.triaxial.compaction.12*. + ---------- In addition, the normal force is augmented by a damping term of the @@ -941,16 +942,16 @@ particle I. The next entry (8) is the magnitude of the rolling torque. The next entry (9) is the magnitude of the twisting torque acting about the vector connecting the two particle centers. The next 3 (10-12) are the components of the vector connecting -the centers of the two particles (x_I - x_J). If a granular submodel -calculates additional contact information (e.g. the heat submodels +the centers of the two particles (x_I - x_J). If a granular sub-model +calculates additional contact information (e.g. the heat sub-models calculate the amount of heat exchanged), these quantities are appended -to the end of this list. First, any extra values from the normal submodel +to the end of this list. First, any extra values from the normal sub-model are appended followed by the damping, tangential, rolling, twisting, then -heat models. See the descriptions of specific granular submodels above +heat models. See the descriptions of specific granular sub-models above for information on any extra quantities. If two or more models are defined by pair coefficients, the size of the array is set by the maximum number of extra quantities in a model but the order of quantities -is determined by each model's specific set of submodels. Any unused +is determined by each model's specific set of sub-models. Any unused quantities are zeroed. These extra quantities can be accessed by the :doc:`compute pair/local ` command, as *p1*, *p2*, ..., @@ -1037,7 +1038,7 @@ reduction. Journal of the Mechanics and Physics of Solids, 183, 105492. **(Zunker and Kamrin, 2024)** Zunker, W., & Kamrin, K. (2024). A mechanically-derived contact model for adhesive elastic-perfectly -plastic particles, Part II: Contact under high compaction—modeling +plastic particles, Part II: Contact under high compaction-modeling a bulk elastic response. Journal of the Mechanics and Physics of Solids, 183, 105493. @@ -1046,7 +1047,7 @@ a bulk elastic response. Journal of the Mechanics and Physics of Solids, **(Zunker et al, 2025)** Zunker, W., Dunatunga, S., Thakur, S., Tang, P., & Kamrin, K. (2025). Experimentally validated DEM for large deformation powder compaction: mechanically-derived contact model and -screening of non-physical contacts. engrXiv. +screening of non-physical contacts. .. _Luding2008: diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index ce19ff9e38..a122fc5ea2 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -1,30 +1,46 @@ .. index:: pair_style hbond/dreiding/lj .. index:: pair_style hbond/dreiding/lj/omp +.. index:: pair_style hbond/dreiding/lj/angleoffset +.. index:: pair_style hbond/dreiding/lj/angleoffset/omp .. index:: pair_style hbond/dreiding/morse .. index:: pair_style hbond/dreiding/morse/omp +.. index:: pair_style hbond/dreiding/morse/angleoffset +.. index:: pair_style hbond/dreiding/morse/angleoffset/omp pair_style hbond/dreiding/lj command ==================================== Accelerator Variants: *hbond/dreiding/lj/omp* +pair_style hbond/dreiding/lj/angleoffset command +================================================ + +Accelerator Variants: *hbond/dreiding/lj/angleoffset/omp* + pair_style hbond/dreiding/morse command ======================================= Accelerator Variants: *hbond/dreiding/morse/omp* +pair_style hbond/dreiding/morse/angleoffset command +=================================================== + +Accelerator Variants: *hbond/dreiding/morse/angleoffset/omp* + + Syntax """""" .. code-block:: LAMMPS - pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutoff + pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutoff equilibrium_angle -* style = *hbond/dreiding/lj* or *hbond/dreiding/morse* +* style = *hbond/dreiding/lj* or *hbond/dreiding/morse* or *hbond/dreiding/lj/angleoffset* or *hbond/dreiding/morse/angleoffset* * N = power of cosine of angle theta (integer) * inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units) * outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units) * angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor interactions (degrees) +* (with style angleoffset) equilibrium_angle = global equilibrium angle for Acceptor-Hydrogen-Donor interactions (degrees) Examples """""""" @@ -40,6 +56,9 @@ Examples labelmap atom 1 C 2 O 3 H pair_coeff C O hbond/dreiding/morse H i 3.88 1.7241379 2.9 2 9.0 11.0 90.0 + pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90 170.0 + pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0 + Description """"""""""" @@ -74,42 +93,53 @@ hydrogen (H) and the donor atoms: .. image:: JPG/dreiding_hbond.jpg :align: center -These 3-body interactions can be defined for pairs of acceptor and -donor atoms, based on atom types. For each donor/acceptor atom pair, -the third atom in the interaction is a hydrogen permanently bonded to -the donor atom, e.g. in a bond list read in from a data file via the +These 3-body interactions can be defined for pairs of acceptor and donor +atoms, based on atom types. For each donor/acceptor atom pair, the +third atom in the interaction is a hydrogen permanently bonded to the +donor atom, e.g. in a bond list read in from a data file via the :doc:`read_data ` command. The atom types of possible hydrogen atoms for each donor/acceptor type pair are specified by the :doc:`pair_coeff ` command (see below). Style *hbond/dreiding/lj* is the original DREIDING potential of -:ref:`(Mayo) `. It uses a LJ 12/10 functional for the Donor-Acceptor -interactions. To match the results in the original paper, use n = 4. +:ref:`(Mayo) `. It uses a LJ 12/10 functional for the +Donor-Acceptor interactions. To match the results in the original paper, +use n = 4. Style *hbond/dreiding/morse* is an improved version using a Morse potential for the Donor-Acceptor interactions. :ref:`(Liu) ` showed that the Morse form gives improved results for Dendrimer simulations, when n = 2. +.. versionadded:: 4Feb2025 + +The style variants *hbond/dreiding/lj/angleoffset* and +*hbond/dreiding/lj/angleoffset* take the equilibrium angle of the AHD as +input, allowing it to reach 180 degrees. This variant option was added +to account for cases (especially in some coarse-grained models) in which +the equilibrium state of the bonds may equal the minimum energy state. + See the :doc:`Howto bioFF ` page for more information on the DREIDING force field. .. note:: - Because the Dreiding hydrogen bond potential is only one portion - of an overall force field which typically includes other pairwise - interactions, it is common to use it as a sub-style in a :doc:`pair_style hybrid/overlay ` command, where another pair style - provides the repulsive core interaction between pairs of atoms, e.g. a - 1/r\^12 Lennard-Jones repulsion. + Because the Dreiding hydrogen bond potential is only one portion of + an overall force field which typically includes other pairwise + interactions, it is common to use it as a sub-style in a + :doc:`pair_style hybrid/overlay ` command, where another + pair style provides the repulsive core interaction between pairs of + atoms, e.g. a 1/r\^12 Lennard-Jones repulsion. .. note:: - When using the hbond/dreiding pair styles with :doc:`pair_style hybrid/overlay `, you should explicitly define pair + When using the hbond/dreiding pair styles with :doc:`pair_style + hybrid/overlay `, you should explicitly define pair interactions between the donor atom and acceptor atoms, (as well as between these atoms and ALL other atoms in your system). Whenever - :doc:`pair_style hybrid/overlay ` is used, ordinary mixing - rules are not applied to atoms like the donor and acceptor atoms - because they are typically referenced in multiple pair styles. + :doc:`pair_style hybrid/overlay ` is used, ordinary + mixing rules are not applied to atoms like the donor and acceptor + atoms because they are typically referenced in multiple pair styles. Neglecting to do this can cause difficult-to-detect physics problems. .. note:: @@ -119,6 +149,13 @@ on the DREIDING force field. special_bonds command (e.g. "special_bonds lj 0.0 0.0 1.0") to turn these interactions on. +.. note:: + + For the *angleoffset* variants, the referenced angle offset is the + supplementary angle of the equilibrium angle parameter. It means if + the equilibrium angle is 166.6 degrees, the calculated angle offset + is 13.4 degrees. + ---------- The following coefficients must be defined for pairs of eligible @@ -169,7 +206,10 @@ follows: * distance cutoff :math:`r_{out}` (distance units) * angle cutoff (degrees) -A single hydrogen atom type K can be specified, or a wild-card asterisk +For both the *hbond/dreiding/lj/angleoffset* and *hbond/dreiding/morse/angleoffset* styles an additional parameter is added: +* equilibrium angle (degrees) + +For all styles, a single hydrogen atom type K can be specified, or a wild-card asterisk can be used in place of or in conjunction with the K arguments to select multiple types as hydrogen atoms. This takes the form "\*" or "\*n" or "n\*" or "m\*n". See the :doc:`pair_coeff ` @@ -245,8 +285,7 @@ heading) the following commands could be included in an input script: Restrictions """""""""""" -This pair style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc page +The base pair styles can only be used if LAMMPS was built with the MOLECULE package. The *angleoffset* variant also requires the EXTRA-MOLECULE package. See the :doc:`Build package ` doc page for more info. Related commands diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index e325de0aa6..7f8b36bb83 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -145,6 +145,7 @@ per line. The detail of *nn* module implementation can be found at :ref:`(Yanxon) `. .. admonition:: Notes on mliappy models + :class: note When the *model* keyword is *mliappy*, if the filename ends in '.pt', or '.pth', it will be loaded using pytorch; otherwise, it will be diff --git a/doc/src/pair_reaxff.rst b/doc/src/pair_reaxff.rst index 495572dc0e..45532bc2a6 100644 --- a/doc/src/pair_reaxff.rst +++ b/doc/src/pair_reaxff.rst @@ -158,11 +158,36 @@ drops to zero. Optional keywords *safezone*, *mincap*, and *minhbonds* are used for allocating reaxff arrays. Increasing these values can avoid memory problems, such as segmentation faults and bondchk failed errors, that -could occur under certain conditions. These keywords are not used by +could occur under certain conditions. These keywords are **not** used by the Kokkos version, which instead uses a more robust memory allocation scheme that checks if the sizes of the arrays have been exceeded and automatically allocates more memory. +.. admonition:: Memory management problems with ReaxFF + :class: tip + + The LAMMPS implementation of ReaxFF is adapted from a standalone MD + program written in C called `PuReMD + `_. It inherits from this code + a heuristic memory management that is different from what the rest of + LAMMPS uses. It assumes that a system is dense and already well + equilibrated, so that there are no large changes in how many and what + types of neighbors atoms have. However, not all systems are like + that, and thus there can be errors or segmentation faults if the + system changes too much. If you run into problems, here are three + options to avoid them: + + - Use the KOKKOS version of ReaxFF (KOKKOS is not only for GPUs, + but can also be compiled for serial or OpenMP execution) which + uses a different memory management approach. + - Break down a run command during which memory related errors happen + into multiple smaller segments so that the memory management + heuristics are re-initialized for each segment before they become + invalid. + - Increase the values for *safezone*, *mincap*, and *minhbonds* as + needed. This can lead to significant increase of memory consumption + through. + The keyword *tabulate* controls the size of interpolation table for Lennard-Jones and Coulomb interactions. Tabulation may also be set in the control file (see below). If tabulation is set in both the input script and the diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 93e02422d2..bdf06d6b66 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -207,7 +207,9 @@ accelerated styles exist. * :doc:`gw/zbl ` - Gao-Weber potential with a repulsive ZBL core * :doc:`harmonic/cut ` - repulsive-only harmonic potential * :doc:`hbond/dreiding/lj ` - DREIDING hydrogen bonding LJ potential +* :doc:`hbond/dreiding/lj/angleoffset ` - DREIDING hydrogen bonding LJ potential with offset for hbond angle * :doc:`hbond/dreiding/morse ` - DREIDING hydrogen bonding Morse potential +* :doc:`hbond/dreiding/morse/angleoffset ` - DREIDING hydrogen bonding Morse potential with offset for hbond angle * :doc:`hdnnp ` - High-dimensional neural network potential * :doc:`hippo ` - * :doc:`ilp/graphene/hbn ` - registry-dependent interlayer potential (ILP) diff --git a/doc/src/region.rst b/doc/src/region.rst index 94feee6ad4..6d4bbaca4b 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -46,6 +46,7 @@ Syntax xy = distance to tilt y in x direction (distance units) xz = distance to tilt z in x direction (distance units) yz = distance to tilt z in y direction (distance units) + xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz can be a variable (see below) *sphere* args = x y z radius x,y,z = center of sphere (distance units) radius = radius of sphere (distance units) @@ -211,7 +212,7 @@ and *ellipsoid* the x-, y-, and z- coordinates of the center of the sphere/ellipsoid can be specified as an equal-style variable. And for style *cylinder* the two center positions c1 and c2 for the location of the cylinder axes can be specified as a equal-style variable. For style -*cone* all properties can be defined via equal-style variables. For +*cone* and *prism* all properties can be defined via equal-style variables. For style *plane* the point can be defined via equal-style variables. If the value is a variable, it should be specified as v_name, where diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6746d591c6..f9fb3a0f8a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -108,6 +108,7 @@ Andrienko Andzelm Ang anglegrad +angleoffset angletangrad angmom angmomx @@ -1583,6 +1584,7 @@ Impropers imulator includelink incompressible +incompressibility incrementing indenter indenters @@ -1762,6 +1764,7 @@ Kadiri Kai Kalia Kamberaj +Kamrin Kantorovich Kapfer Kapil @@ -2532,6 +2535,7 @@ Nevery Nevins newfile Newns +newstep newtype nextsort Neyts @@ -3731,6 +3735,7 @@ tgnpt tgnvt th Thakkar +Thakur Thaokar thb thei @@ -3769,6 +3774,7 @@ Tigran Tij Tildesley Timan +timeflag timeI timespan timestamp @@ -3831,6 +3837,7 @@ Tref Tretyakov tri triangleflag +triaxial Tribello triclinic Triclinic diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 99e38df32b..619b8828fc 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -118,6 +118,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(set_internal_variable); ADDSYM(variable_info); ADDSYM(eval); + ADDSYM(clearstep_compute); + ADDSYM(addstep_compute); + ADDSYM(addstep_compute_all); ADDSYM(gather_atoms); ADDSYM(gather_atoms_concat); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index dd1c9628f5..c765b0adc3 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -164,6 +164,9 @@ struct _liblammpsplugin { int (*set_internal_variable)(void *, const char *, double); int (*variable_info)(void *, int, char *, int); double (*eval)(void *, const char *); + void (*clearstep_compute)(void *); + void (*addstep_compute)(void *, void *); + void (*addstep_compute_all)(void *, void *); void (*gather_atoms)(void *, const char *, int, int, void *); void (*gather_atoms_concat)(void *, const char *, int, int, void *); diff --git a/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve b/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve index edbe76beef..129adb98a6 100644 --- a/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve +++ b/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve @@ -16,7 +16,7 @@ comm_modify vel yes compute effTemp all temp/eff thermo 1000 -thermo_style custom step pe temp press +thermo_style custom step pe temp etotal press thermo_modify temp effTemp # Minimization @@ -36,7 +36,7 @@ undump 2 #velocity all create 300.0 4928459 dist uniform # NVE -timestep 0.001 +timestep 0.0001 fix 1 all nve/eff dump 1 all xyz 1000 ${sname}.nve.xyz diff --git a/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 new file mode 100644 index 0000000000..4bf7bbbc8f --- /dev/null +++ b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 @@ -0,0 +1,367 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index adamantane_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.adamantane_ionized +Reading data file ... + orthogonal box = (-50 -50 -50) to (50 50 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 101 atoms + read_data CPU = 0.038 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp etotal press +thermo_modify temp effTemp + +# Minimization +min_style cg +dump 1 all xyz 500 ${sname}.min.xyz +dump 1 all xyz 500 adamantane_ionized.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 500 adamantane_ionized.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +min_modify line quadratic +minimize 0.0 1.0e-5 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} +} + +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 = 2 2 2 + 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) = 5.222 | 5.222 | 5.222 Mbytes + Step PotEng Temp TotEng Press + 0 -320.50186 0 -320.50186 -45590269 + 571 -324.30072 0 -324.30072 21193099 +Loop time of 2.61846 on 1 procs for 571 steps with 101 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -320.501859657303 -324.30071870307 -324.30071870307 + Force two-norm initial, final = 2.8135352 2.2777398 + Force max component initial, final = 1.7194878 2.093044 + Final line search alpha, max atom move = 2.2781994e-09 4.7683716e-09 + Iterations, force evaluations = 571 5621 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.602 | 2.602 | 2.602 | 0.0 | 99.37 +Neigh | 2.5097e-05 | 2.5097e-05 | 2.5097e-05 | 0.0 | 0.00 +Comm | 0.00046417 | 0.00046417 | 0.00046417 | 0.0 | 0.02 +Output | 0.00029579 | 0.00029579 | 0.00029579 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0157 | | | 0.60 + +Nlocal: 101 ave 101 max 101 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: 5050 ave 5050 max 5050 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +#restart timestep + +# set velocities for nve +#velocity all create 300.0 4928459 dist uniform + +# NVE +timestep 0.0001 + +fix 1 all nve/eff +dump 1 all xyz 1000 ${sname}.nve.xyz +dump 1 all xyz 1000 adamantane_ionized.nve.xyz +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 1000 adamantane_ionized.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.097 | 4.097 Mbytes + Step PotEng Temp TotEng Press + 571 -324.30072 0 -324.30072 21193099 + 1000 -324.00833 75606.318 -315.02966 1.9184325e+08 + 2000 -322.45879 62558.11 -315.02966 1.4564261e+08 + 3000 -322.01495 58820.681 -315.02966 1.3051251e+08 + 4000 -321.3178 52950.225 -315.02966 75989118 + 5000 -320.89488 49388.959 -315.02966 55413771 + 6000 -320.97564 50069.086 -315.02966 67105302 + 7000 -320.9772 50082.172 -315.02966 90728737 + 8000 -320.76927 48331.305 -315.02966 1.1054849e+08 + 9000 -320.40821 45290.936 -315.02966 1.1325434e+08 + 10000 -320.10216 42713.788 -315.02966 1.0766253e+08 + 11000 -320.00263 41875.679 -315.02966 1.0831982e+08 + 12000 -319.92006 41180.36 -315.02966 1.0888686e+08 + 13000 -319.85913 40667.331 -315.02966 1.0763265e+08 + 14000 -319.86056 40679.317 -315.02966 1.1159571e+08 + 15000 -319.79071 40091.129 -315.02966 1.1261281e+08 + 16000 -319.7393 39658.231 -315.02966 1.0983394e+08 + 17000 -319.74963 39745.211 -315.02966 1.12573e+08 + 18000 -319.70347 39356.518 -315.02966 1.1249278e+08 + 19000 -319.68924 39236.684 -315.02966 1.084432e+08 + 20000 -319.74747 39727.04 -315.02966 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50987.727 -315.02966 69721832 + 173000 -321.6134 55439.431 -315.02966 80485473 + 174000 -322.41904 62223.44 -315.02966 94329801 + 175000 -324.95819 83604.705 -315.02966 1.5681125e+08 + 176000 -321.71907 56329.278 -315.02966 45217519 + 177000 -324.24577 77605.673 -315.02966 1.5164385e+08 + 178000 -322.34082 61564.766 -315.02966 1.0677988e+08 + 179000 -321.3229 52993.228 -315.02966 80528491 + 180000 -320.91614 49567.992 -315.02966 70928167 + 181000 -320.79771 48570.793 -315.02966 70105356 + 182000 -320.43289 45498.72 -315.02966 62263793 + 183000 -320.59821 46890.81 -315.02966 67986358 + 184000 -320.64879 47316.739 -315.02966 70175355 + 185000 -320.52287 46256.459 -315.02966 68704646 + 186000 -320.94252 49790.187 -315.02966 81368769 + 187000 -321.10174 51130.914 -315.02966 84251825 + 188000 -321.38014 53475.167 -315.02966 91376642 + 189000 -322.14722 59934.547 -315.02966 1.1198813e+08 + 190000 -322.9004 66276.794 -315.02966 1.2823518e+08 + 191000 -323.63455 72458.807 -315.02966 1.6144592e+08 + 192000 -324.3348 78355.338 -315.02966 1.5544396e+08 + 193000 -321.63344 55608.185 -315.02966 85813641 + 194000 -323.54261 71684.651 -315.02966 1.4340251e+08 + 195000 -323.1577 68443.449 -315.02966 1.5089288e+08 + 196000 -322.90055 66278.083 -315.02966 1.4392954e+08 + 197000 -322.45751 62547.374 -315.02966 1.2607137e+08 + 198000 -322.18257 60232.201 -315.02966 1.137101e+08 + 199000 -322.24297 60740.76 -315.02966 1.0950975e+08 + 200000 -322.47749 62715.575 -315.02966 1.070732e+08 + 200571 -323.24897 69211.97 -315.02966 1.1694375e+08 +Loop time of 86.0986 on 1 procs for 200000 steps with 101 atoms + +Performance: 20070.020 fs/day, 0.001 hours/fs, 2322.919 timesteps/s, 234.615 katom-step/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 | 85.691 | 85.691 | 85.691 | 0.0 | 99.53 +Neigh | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.00 +Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.02 +Output | 0.061098 | 0.061098 | 0.061098 | 0.0 | 0.07 +Modify | 0.22948 | 0.22948 | 0.22948 | 0.0 | 0.27 +Other | | 0.09905 | | | 0.12 + +Nlocal: 101 ave 101 max 101 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: 5050 ave 5050 max 5050 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 46 +Dangerous builds = 0 + +unfix 1 +undump 1 +undump 2 + +Total wall time: 0:01:28 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 new file mode 100644 index 0000000000..f5183f6703 --- /dev/null +++ b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 @@ -0,0 +1,367 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index adamantane_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.adamantane_ionized +Reading data file ... + orthogonal box = (-50 -50 -50) to (50 50 50) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 101 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp etotal press +thermo_modify temp effTemp + +# Minimization +min_style cg +dump 1 all xyz 500 ${sname}.min.xyz +dump 1 all xyz 500 adamantane_ionized.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 500 adamantane_ionized.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +min_modify line quadratic +minimize 0.0 1.0e-5 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} +} + +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 = 2 2 2 + 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) = 5.253 | 5.253 | 5.253 Mbytes + Step PotEng Temp TotEng Press + 0 -320.50186 0 -320.50186 -45590269 + 493 -324.31743 0 -324.31743 20971271 +Loop time of 0.883439 on 4 procs for 493 steps with 101 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -320.501859657306 -324.317430790588 -324.317430790588 + Force two-norm initial, final = 2.8135352 1.2148731 + Force max component initial, final = 1.7194878 1.1232786 + Final line search alpha, max atom move = 4.245048e-09 4.7683716e-09 + Iterations, force evaluations = 493 3804 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.24614 | 0.45831 | 0.84299 | 34.7 | 51.88 +Neigh | 1.1159e-05 | 1.2751e-05 | 1.5479e-05 | 0.0 | 0.00 +Comm | 0.019423 | 0.40607 | 0.62032 | 37.1 | 45.97 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01905 | | | 2.16 + +Nlocal: 25.25 ave 30 max 17 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 75.75 ave 84 max 71 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 1262.5 ave 2394 max 663 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +#restart timestep + +# set velocities for nve +#velocity all create 300.0 4928459 dist uniform + +# NVE +timestep 0.0001 + +fix 1 all nve/eff +dump 1 all xyz 1000 ${sname}.nve.xyz +dump 1 all xyz 1000 adamantane_ionized.nve.xyz +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 1000 adamantane_ionized.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.128 | 4.128 | 4.128 Mbytes + Step PotEng Temp TotEng Press + 493 -324.31743 0 -324.31743 20971271 + 1000 -324.2963 3994.2535 -323.82196 29875505 + 2000 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+Loop time of 42.6156 on 4 procs for 200000 steps with 101 atoms + +Performance: 40548.540 fs/day, 0.001 hours/fs, 4693.118 timesteps/s, 474.005 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.576 | 22.615 | 40.956 | 235.7 | 53.07 +Neigh | 1.9114e-05 | 2.3629e-05 | 2.5892e-05 | 0.0 | 0.00 +Comm | 0.99241 | 19.433 | 30.581 | 255.9 | 45.60 +Output | 0.03344 | 0.035732 | 0.037864 | 0.8 | 0.08 +Modify | 0.066393 | 0.082377 | 0.09318 | 3.4 | 0.19 +Other | | 0.4486 | | | 1.05 + +Nlocal: 25.25 ave 31 max 21 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 75.75 ave 80 max 70 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 1262.5 ave 2143 max 476 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 2 +Dangerous builds = 0 + +unfix 1 +undump 1 +undump 2 + +Total wall time: 0:00:43 diff --git a/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 b/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 new file mode 100644 index 0000000000..8113c2b6c6 --- /dev/null +++ b/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Be-solid + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Be-solid +Reading data file ... + orthogonal box = (0 0 0) to (64.288 63.628618 63.225) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 20160 atoms + read_data CPU = 0.060 seconds + +pair_style eff/cut 31.6125 +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 10000 page 100000 + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 1 Be-solid.spe.lammpstrj id type x y z c_1[1] c_1[2] + +fix 1 all nve/eff + +run 0 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 10000, page size: 100000 + master list distance cutoff = 33.6125 + ghost atom cutoff = 33.6125 + binsize = 16.80625, 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) = 152.2 | 157 | 161.7 Mbytes + Step TotEng PotEng KinEng Temp Press + 0 -49308.807 -49308.807 0 0 1.7906684e+11 +Loop time of 2.49575e-06 on 4 procs for 0 steps with 20160 atoms + +140.2% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.496e-06 | | |100.00 + +Nlocal: 5040 ave 5040 max 5040 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 97370 ave 97370 max 97370 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3.11643e+07 ave 3.241e+07 max 2.99372e+07 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1.2465734e+08 +Ave neighs/atom = 6183.4 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 b/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 new file mode 100644 index 0000000000..659fcb8c39 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index SiC +variable nstep equal 100 + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.SiC +Reading data file ... + orthogonal box = (0 0 0) to (41.1 41.1 41.1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 5000 atoms + read_data CPU = 0.016 seconds + +pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C +pair_coeff * * +pair_coeff 1 s 0.320852 2.283269 0.814857 +pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621 + +comm_modify vel yes + +neigh_modify one 4000 page 40000 + +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] +variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4] + +thermo ${nstep} +thermo 100 +thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres +thermo_modify format float %16.8f +thermo_modify lost warn norm yes flush yes + +# Minimization + +min_style cg +dump 1 all xyz ${nstep} ${sname}.min.xyz +dump 1 all xyz 100 ${sname}.min.xyz +dump 1 all xyz 100 SiC.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom ${nstep} ${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 100 ${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 100 SiC.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 ${sname}.data.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 SiC.data.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-8 100000 1000000 + +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 +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: 4000, page size: 40000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, 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) = 20.12 | 20.7 | 21.34 Mbytes + Step TotEng PotEng KinEng v_etotalnew v_eke v_epauli v_ecoul v_erres + 0 -0.61266585 -0.61266585 0.00000000 -3063.32924433 2666.66666667 2055.59661323 -7785.59252422 0.00000000 + 27 -0.87995767 -0.87995767 0.00000000 -4399.78836066 2569.46885777 446.25650389 -7415.51372232 0.00000000 +Loop time of 7.78522 on 4 procs for 27 steps with 5000 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -0.612665848866385 -0.879957672127075 -0.879957672129693 + Force two-norm initial, final = 254.76567 6.2598998e-09 + Force max component initial, final = 2.9077051 3.4450958e-10 + Final line search alpha, max atom move = 1 3.4450958e-10 + Iterations, force evaluations = 27 37 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.976 | 7.3573 | 7.6627 | 10.1 | 94.50 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.11037 | 0.41578 | 0.79718 | 42.4 | 5.34 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0121 | | | 0.16 + +Nlocal: 1250 ave 1250 max 1250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 25192 ave 25192 max 25192 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1.9985e+06 ave 2.14947e+06 max 1.84582e+06 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 7994000 +Ave neighs/atom = 1598.8 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 new file mode 100644 index 0000000000..a8bf7b3a52 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 @@ -0,0 +1,11 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index SiH4.ang +log ${sname}.log +log SiH4.ang.log diff --git a/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 new file mode 100644 index 0000000000..34cd2a63df --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 @@ -0,0 +1,11 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index SiH4 +log ${sname}.log +log SiH4.log diff --git a/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 new file mode 100644 index 0000000000..5c4369584f --- /dev/null +++ b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 @@ -0,0 +1,95 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h_atom.ang +Reading data file ... + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 0.529177249 +pair_coeff * * + +comm_modify vel yes +timestep 0.0001 + +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] + +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 1 +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 + +run 0 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 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 = 2.5291772 + ghost atom cutoff = 2.5291772 + binsize = 1.2645886, bins = 1 1 1 + 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 +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202) +Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 367.03102 367.03102 0 1882.5288 389.88475 -1905.3825 0 0 29191582 29191582 +Loop time of 2.124e-06 on 4 procs for 0 steps with 4 atoms + +70.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.124e-06 | | |100.00 + +Nlocal: 1 ave 4 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 549 ave 550 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 121.5 ave 486 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 486 +Ave neighs/atom = 121.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 new file mode 100644 index 0000000000..88a63adaf9 --- /dev/null +++ b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 @@ -0,0 +1,94 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom.bohr + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h_atom.bohr +Reading data file ... + orthogonal box = (-1 -1 -1) to (1 1 1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 1.0 +pair_coeff * * + +comm_modify vel yes + +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] + +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 1 +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 + +run 0 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 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 = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 2 2 2 + 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 +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202) +Per MPI rank memory allocation (min/avg/max) = 4.301 | 4.301 | 4.301 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -0.095769122 -0.095769122 0 1.5 0 -1.5957691 0 0 0 0 +Loop time of 2.4135e-06 on 4 procs for 0 steps with 2 atoms + +0.0% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.414e-06 | | |100.00 + +Nlocal: 0.5 ave 2 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 159.5 ave 160 max 158 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 9.25 ave 37 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 18.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 b/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 new file mode 100644 index 0000000000..d008863d04 --- /dev/null +++ b/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 @@ -0,0 +1,381 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2 + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2 +Reading data file ... + orthogonal box = (0 0 0) to (12.895936 12.895936 12.895936) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 128 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 6.447968 pressure/evirials +pair_coeff * * + +comm_modify vel yes + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 1000 2000 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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 = 8.447968 + ghost atom cutoff = 8.447968 + binsize = 4.223984, 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) = 5.473 | 5.473 | 5.473 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -25.681592 0 -25.681592 4.1596728e+10 + 43 0 -29.402735 0 -29.402735 5.8094784e+10 +Loop time of 0.00763171 on 4 procs for 43 steps with 128 atoms + +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -25.6815917951629 -29.4027346945036 -29.4027347455099 + Force two-norm initial, final = 0.90233034 1.9851971e-07 + Force max component initial, final = 0.10428109 2.0171202e-08 + Final line search alpha, max atom move = 1 2.0171202e-08 + Iterations, force evaluations = 43 49 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0027162 | 0.0036134 | 0.0039713 | 0.9 | 47.35 +Neigh | 4.3664e-05 | 4.9777e-05 | 5.6567e-05 | 0.0 | 0.65 +Comm | 0.0030668 | 0.0034209 | 0.004339 | 0.9 | 44.82 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005477 | | | 7.18 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2416 ave 2579 max 2253 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9664 +Ave neighs/atom = 75.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +region part block INF 2.0 INF 2.0 INF 5.0 units box +group sub id < 32 +31 atoms in group sub + +compute effTemp all temp/eff +compute effPress all pressure effTemp +compute regionT sub temp/region/eff part + +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) + +thermo 100 +thermo_style custom step etotal pe ke temp press v_press c_regionT +thermo_modify temp effTemp press effPress + +#velocity all create 300.0 4928459 rot yes dist gaussian + +fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0 +fix 1 all nve/eff + +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.723 | 4.723 | 4.723 Mbytes + Step TotEng PotEng KinEng Temp Press v_press c_regionT + 43 -29.402735 -29.402735 0 0 5.8094784e+10 5.8094784e+10 0 + 100 -29.402222 -29.402734 0.00051174152 1.71 5.811788e+10 5.8115522e+10 0.84298014 + 200 -29.401297 -29.402706 0.0014095337 4.71 5.8200069e+10 5.8193571e+10 2.2642129 + 300 -29.400299 -29.402606 0.0023073258 7.71 5.8313355e+10 5.8302716e+10 3.5188104 + 400 -29.399185 -29.40239 0.003205118 10.71 5.8450303e+10 5.8435537e+10 4.4975076 + 500 -29.397917 -29.40202 0.0041029101 13.71 5.8606915e+10 5.8588085e+10 5.0938111 + 600 -29.396468 -29.401468 0.0050007023 16.71 5.8780191e+10 5.8757458e+10 5.214099 + 700 -29.394823 -29.400721 0.0058984944 19.71 5.8967293e+10 5.8940983e+10 4.7987742 + 800 -29.392986 -29.399782 0.0067962866 22.71 5.9165038e+10 5.9135736e+10 3.8586623 + 900 -29.390985 -29.398679 0.0076940787 25.71 5.936952e+10 5.9338162e+10 2.5267164 + 1000 -29.388873 -29.397465 0.0085918709 28.71 5.9575808e+10 5.9543743e+10 1.1129096 + 1100 -29.386732 -29.396221 0.009489663 31.71 5.9777799e+10 5.9746754e+10 0.12904766 + 1200 -29.38466 -29.395047 0.010387455 34.71 5.9968346e+10 5.9940231e+10 0.23254239 + 1300 -29.382761 -29.394047 0.011285247 37.71 6.0139768e+10 6.0116306e+10 2.0555958 + 1400 -29.381123 -29.393306 0.012183039 40.71 6.0284712e+10 6.0267009e+10 5.9623931 + 1500 -29.379789 -29.39287 0.013080832 43.71 6.0397168e+10 6.0385416e+10 11.867131 + 1600 -29.378749 -29.392728 0.013978624 46.71 6.0473266e+10 6.0466731e+10 19.241519 + 1700 -29.377937 -29.392813 0.014876416 49.71 6.051158e+10 6.0508871e+10 27.309028 + 1800 -29.377239 -29.393013 0.015774208 52.71 6.0512895e+10 6.0512343e+10 35.292057 + 1900 -29.376517 -29.393189 0.016672 55.71 6.0479626e+10 6.0479611e+10 42.576307 + 2000 -29.375623 -29.393193 0.017569792 58.71 6.0415141e+10 6.0414287e+10 48.751559 + 2100 -29.374415 -29.392882 0.018467585 61.71 6.0323201e+10 6.0320436e+10 53.567423 + 2200 -29.372763 -29.392128 0.019365377 64.71 6.0207563e+10 6.0202104e+10 56.859803 + 2300 -29.370562 -29.390825 0.020263169 67.71 6.0071772e+10 6.0063077e+10 58.484447 + 2400 -29.367733 -29.388894 0.021160961 70.71 5.9919081e+10 5.9906793e+10 58.272649 + 2500 -29.36423 -29.386289 0.022058753 73.71 5.9752468e+10 5.9736389e+10 56.015194 + 2600 -29.360049 -29.383005 0.022956545 76.71 5.9574736e+10 5.9554816e+10 51.483979 + 2700 -29.355237 -29.379092 0.023854337 79.71 5.9388664e+10 5.9365044e+10 44.512157 + 2800 -29.349911 -29.374664 0.02475213 82.71 5.9197231e+10 5.9170319e+10 35.165882 + 2900 -29.344268 -29.369918 0.025649922 85.71 5.9003898e+10 5.8974484e+10 24.034217 + 3000 -29.338593 -29.365141 0.026547714 88.71 5.8812903e+10 5.8782274e+10 12.596437 + 3100 -29.333256 -29.360702 0.027445506 91.71 5.8629493e+10 5.8599437e+10 3.4545231 + 3200 -29.328661 -29.357004 0.028343298 94.71 5.8459894e+10 5.8432478e+10 0.016534267 + 3300 -29.325167 -29.354408 0.02924109 97.71 5.8310843e+10 5.828792e+10 5.3243002 + 3400 -29.322991 -29.35313 0.030138882 100.71 5.8188646e+10 5.8171288e+10 20.462635 + 3500 -29.322131 -29.353168 0.031036675 103.71 5.8098076e+10 5.8086277e+10 43.783703 + 3600 -29.322365 -29.3543 0.031934467 106.71 5.8041579e+10 5.8034437e+10 71.730426 + 3700 -29.323314 -29.356147 0.032832259 109.71 5.8019147e+10 5.8015336e+10 100.55288 + 3800 -29.32453 -29.35826 0.033730051 112.71 5.8028749e+10 5.8026989e+10 127.58755 + 3900 -29.325571 -29.360199 0.034627843 115.71 5.8067003e+10 5.8066317e+10 151.55747 + 4000 -29.326051 -29.361577 0.035525635 118.71 5.8129753e+10 5.8129529e+10 172.22883 + 4100 -29.325653 -29.362076 0.036423427 121.71 5.8212438e+10 5.8212365e+10 189.92431 + 4200 -29.324129 -29.36145 0.03732122 124.71 5.8310227e+10 5.8310175e+10 205.15122 + 4300 -29.321298 -29.359517 0.038219012 127.71 5.8417974e+10 5.8417851e+10 218.38021 + 4400 -29.317038 -29.356155 0.039116804 130.71 5.853006e+10 5.8529625e+10 229.92521 + 4500 -29.311285 -29.3513 0.040014596 133.71 5.8640135e+10 5.8638756e+10 239.8628 + 4600 -29.304036 -29.344948 0.040912388 136.71 5.8740796e+10 5.8737084e+10 247.94642 + 4700 -29.295358 -29.337168 0.04181018 139.71 5.8823225e+10 5.8814498e+10 253.48762 + 4800 -29.285407 -29.328115 0.042707973 142.71 5.8876834e+10 5.8858342e+10 255.20199 + 4900 -29.274456 -29.318062 0.043605765 145.71 5.8889029e+10 5.8852994e+10 251.07158 + 5000 -29.262921 -29.307424 0.044503557 148.71 5.8845331e+10 5.8780052e+10 238.3896 + 5100 -29.251383 -29.296784 0.045401349 151.71 5.8730207e+10 5.8619991e+10 214.32208 + 5200 -29.240581 -29.286881 0.046299141 154.71 5.8529067e+10 5.8356259e+10 177.37505 + 5300 -29.231338 -29.278535 0.047196933 157.71 5.8231557e+10 5.7981728e+10 129.63824 + 5400 -29.2244 -29.272495 0.048094725 160.71 5.783545e+10 5.7504658e+10 78.320218 + 5500 -29.220236 -29.269228 0.048992518 163.71 5.734924e+10 5.6948969e+10 34.221251 + 5600 -29.218882 -29.268773 0.04989031 166.71 5.6791455e+10 5.6346643e+10 6.9175951 + 5700 -29.219941 -29.270729 0.050788102 169.71 5.6186504e+10 5.5727327e+10 0.29716744 + 5800 -29.222711 -29.274397 0.051685894 172.71 5.5559255e+10 5.5112403e+10 12.070047 + 5900 -29.226384 -29.278968 0.052583686 175.71 5.4930986e+10 5.4515116e+10 36.620819 + 6000 -29.230194 -29.283676 0.053481478 178.71 5.4317798e+10 5.394343e+10 68.124786 + 6100 -29.233502 -29.287881 0.05437927 181.71 5.373093e+10 5.3402599e+10 102.15151 + 6200 -29.235817 -29.291094 0.055277063 184.71 5.317797e+10 5.2896659e+10 135.88236 + 6300 -29.236796 -29.29297 0.056174855 187.71 5.266419e+10 5.2429163e+10 167.68481 + 6400 -29.236229 -29.293302 0.057072647 190.71 5.2193678e+10 5.2003557e+10 196.5624 + 6500 -29.234036 -29.292006 0.057970439 193.71 5.1770207e+10 5.1623395e+10 221.67578 + 6600 -29.230262 -29.28913 0.058868231 196.71 5.1397868e+10 5.1292425e+10 241.95867 + 6700 -29.225101 -29.284867 0.059766023 199.71 5.1081526e+10 5.1014513e+10 255.81687 + 6800 -29.218918 -29.279582 0.060663816 202.71 5.0827088e+10 5.0793357e+10 260.95381 + 6900 -29.212279 -29.27384 0.061561608 205.71 5.0641515e+10 5.0632006e+10 254.493 + 7000 -29.20597 -29.26843 0.0624594 208.71 5.0532428e+10 5.0532428e+10 233.71509 + 7100 -29.200973 -29.264331 0.063357192 211.71 5.0507114e+10 5.0495687e+10 197.6792 + 7200 -29.198346 -29.262601 0.064254984 214.71 5.0570894e+10 5.0523214e+10 149.34022 + 7300 -29.199011 -29.264163 0.065152776 217.71 5.0725246e+10 5.061858e+10 96.508036 + 7400 -29.203489 -29.26954 0.066050568 220.71 5.0966567e+10 5.0787531e+10 49.67303 + 7500 -29.211725 -29.278674 0.066948361 223.71 5.1286493e+10 5.103478e+10 17.246635 + 7600 -29.223104 -29.29095 0.067846153 226.71 5.167383e+10 5.1359868e+10 1.9485991 + 7700 -29.236642 -29.305386 0.068743945 229.71 5.2117092e+10 5.1756034e+10 1.0837556 + 7800 -29.251244 -29.320885 0.069641737 232.71 5.2606457e+10 5.2212741e+10 9.4375813 + 7900 -29.265892 -29.336432 0.070539529 235.71 5.3134616e+10 5.2719209e+10 21.964752 + 8000 -29.279741 -29.351178 0.071437321 238.71 5.3696722e+10 5.3266678e+10 34.999087 + 8100 -29.292137 -29.364472 0.072335113 241.71 5.4289899e+10 5.3849048e+10 46.31642 + 8200 -29.3026 -29.375833 0.073232906 244.71 5.4912636e+10 5.4462542e+10 54.747327 + 8300 -29.310798 -29.384928 0.074130698 247.71 5.5564256e+10 5.510506e+10 59.766256 + 8400 -29.316514 -29.391542 0.07502849 250.71 5.6244467e+10 5.5775533e+10 61.201976 + 8500 -29.319632 -29.395559 0.075926282 253.71 5.6952997e+10 5.6473403e+10 59.079366 + 8600 -29.32013 -29.396954 0.076824074 256.71 5.7689238e+10 5.719821e+10 53.567555 + 8700 -29.318072 -29.395794 0.077721866 259.71 5.845187e+10 5.7949231e+10 45.014327 + 8800 -29.313622 -29.392241 0.078619658 262.71 5.923839e+10 5.8725125e+10 34.059265 + 8900 -29.307054 -29.386572 0.079517451 265.71 6.0044529e+10 5.9523495e+10 21.822776 + 9000 -29.298773 -29.379188 0.080415243 268.71 6.0863509e+10 6.0340317e+10 10.151211 + 9100 -29.289324 -29.370637 0.081313035 271.71 6.1685216e+10 6.1169112e+10 1.8420489 + 9200 -29.279397 -29.361608 0.082210827 274.71 6.2495436e+10 6.1999812e+10 0.66834686 + 9300 -29.269795 -29.352904 0.083108619 277.71 6.3275527e+10 6.2817393e+10 10.912705 + 9400 -29.261351 -29.345358 0.084006411 280.71 6.400305e+10 6.3600785e+10 36.169722 + 9500 -29.254801 -29.339705 0.084904204 283.71 6.4653796e+10 6.4323113e+10 77.605603 + 9600 -29.250616 -29.336418 0.085801996 286.71 6.520517e+10 6.4954574e+10 132.59334 + 9700 -29.248872 -29.335572 0.086699788 289.71 6.5640092e+10 6.5468097e+10 194.91905 + 9800 -29.249212 -29.33681 0.08759758 292.71 6.59499e+10 6.5845645e+10 256.81628 + 9900 -29.250911 -29.339406 0.088495372 295.71 6.6135085e+10 6.6081884e+10 311.59173 + 10000 -29.253024 -29.342417 0.089393164 298.71 6.6203807e+10 6.6183517e+10 355.23319 + 10043 -29.253759 -29.343588 0.089828702 300.16536 6.6201159e+10 6.6189815e+10 370.38327 +Loop time of 1.04131 on 4 procs for 10000 steps with 128 atoms + +Performance: 829720.937 fs/day, 0.000 hours/fs, 9603.252 timesteps/s, 1.229 Matom-step/s +90.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.43097 | 0.51117 | 0.59532 | 10.4 | 49.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.40178 | 0.48688 | 0.56619 | 10.6 | 46.76 +Output | 0.0046624 | 0.0047434 | 0.0049664 | 0.2 | 0.46 +Modify | 0.0074002 | 0.007613 | 0.0078044 | 0.2 | 0.73 +Other | | 0.0309 | | | 2.97 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2480 ave 2645 max 2315 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9920 +Ave neighs/atom = 77.5 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix 3 + +#compute 1 all property/atom spin eradius +#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5 +#dump 1 all custom 100 dump.file id type q c_1[1] c_1[2] x y z + +#fix 1 all nve/eff + +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes + Step TotEng PotEng KinEng Temp Press v_press c_regionT + 10043 -29.253759 -29.343588 0.089828702 300.16536 6.6201159e+10 6.6189815e+10 370.38327 + 10100 -29.253759 -29.344838 0.091079452 304.34478 6.6176296e+10 6.6172538e+10 389.80019 + 10200 -29.253759 -29.345711 0.091951632 307.2592 6.6052925e+10 6.6052773e+10 409.04715 + 10300 -29.253759 -29.344222 0.09046268 302.28382 6.5835973e+10 6.5829924e+10 406.94188 + 10400 -29.253759 -29.339884 0.086124587 287.78795 6.5537696e+10 6.5519727e+10 382.65817 + 10500 -29.253759 -29.33263 0.078870586 263.54848 6.5173326e+10 6.5140691e+10 337.96709 + 10600 -29.253759 -29.32285 0.069091456 230.87122 6.476052e+10 6.4713236e+10 277.25232 + 10700 -29.253759 -29.311365 0.057605907 192.4919 6.4318542e+10 6.4258684e+10 207.17514 + 10800 -29.253759 -29.299325 0.045566125 152.26061 6.3867235e+10 6.379814e+10 136.00177 + 10900 -29.253759 -29.288069 0.034309769 114.64714 6.3425834e+10 6.3351345e+10 72.65992 + 11000 -29.253759 -29.278938 0.025178778 84.135657 6.3011735e+10 6.2935563e+10 25.640652 + 11100 -29.253759 -29.273091 0.01933168 64.597401 6.2639343e+10 6.2564598e+10 1.8969587 + 11200 -29.253759 -29.271337 0.01757805 58.737592 6.2319122e+10 6.224804e+10 5.9017765 + 11300 -29.253759 -29.27402 0.02026083 67.702184 6.2056961e+10 6.1990807e+10 39.010867 + 11400 -29.253759 -29.280964 0.02720461 90.905038 6.1853928e+10 6.1793041e+10 99.231156 + 11500 -29.253759 -29.291496 0.037737065 126.09956 6.1706426e+10 6.1650353e+10 181.43067 + 11600 -29.253759 -29.304538 0.050778773 169.67883 6.1606742e+10 6.1554398e+10 277.95525 + 11700 -29.253759 -29.318745 0.064985916 217.15243 6.1543891e+10 6.1493702e+10 379.55439 + 11800 -29.253759 -29.332682 0.078922995 263.72361 6.1504653e+10 6.1454647e+10 476.47604 + 11900 -29.253759 -29.344999 0.091239641 304.88006 6.1474696e+10 6.1422513e+10 559.5746 + 12000 -29.253759 -29.354586 0.10082711 336.91689 6.1439645e+10 6.1382484e+10 621.28769 + 12100 -29.253759 -29.360694 0.10693515 357.32707 6.1386022e+10 6.1320551e+10 656.36975 + 12200 -29.253759 -29.362996 0.10923714 365.01925 6.1301987e+10 6.1224243e+10 662.31507 + 12300 -29.253759 -29.361599 0.10783979 360.34996 6.1177837e+10 6.1083188e+10 639.45046 + 12400 -29.253759 -29.357 0.10324072 344.98202 6.1006282e+10 6.0889481e+10 590.72007 + 12500 -29.253759 -29.350003 0.096243698 321.60127 6.0782503e+10 6.0637874e+10 521.21754 + 12600 -29.253759 -29.341604 0.087845122 293.53717 6.0504033e+10 6.032581e+10 437.54122 + 12700 -29.253759 -29.332866 0.079107181 264.33907 6.017052e+10 5.995332e+10 347.0566 + 12800 -29.253759 -29.324792 0.071033241 237.35975 5.9783407e+10 5.9522812e+10 257.14865 + 12900 -29.253759 -29.318218 0.064459023 215.3918 5.9345591e+10 5.9038771e+10 174.53724 + 13000 -29.253759 -29.313729 0.059970255 200.39245 5.8861097e+10 5.8507403e+10 104.71393 + 13100 -29.253759 -29.311613 0.057853612 193.31962 5.8334792e+10 5.7936245e+10 51.540581 + 13200 -29.253759 -29.311843 0.05808372 194.08853 5.777218e+10 5.7333762e+10 17.031706 + 13300 -29.253759 -29.314104 0.060345047 201.64482 5.7179263e+10 5.6708972e+10 1.3240561 + 13400 -29.253759 -29.317843 0.064084089 214.13895 5.6562484e+10 5.6071106e+10 2.82093 + 13500 -29.253759 -29.322344 0.068584649 229.17771 5.5928737e+10 5.542933e+10 18.484961 + 13600 -29.253759 -29.326816 0.073057273 244.12312 5.528542e+10 5.4792545e+10 44.242832 + 13700 -29.253759 -29.330492 0.076733214 256.40639 5.4640519e+10 5.4169259e+10 75.458518 + 13800 -29.253759 -29.332712 0.07895342 263.82528 5.4002682e+10 5.3567542e+10 107.42845 + 13900 -29.253759 -29.333003 0.079244028 264.79635 5.3381274e+10 5.2995036e+10 135.85235 + 14000 -29.253759 -29.33113 0.077371384 258.53885 5.2786371e+10 5.2459011e+10 157.23725 + 14100 -29.253759 -29.327131 0.073371666 245.17367 5.2228695e+10 5.196645e+10 169.19917 + 14200 -29.253759 -29.321311 0.06755247 225.72865 5.1719461e+10 5.1524114e+10 170.63669 + 14300 -29.253759 -29.314225 0.060466227 202.04975 5.1270133e+10 5.1138601e+10 161.76275 + 14400 -29.253759 -29.306617 0.052857773 176.62587 5.089211e+10 5.0816349e+10 143.99448 + 14500 -29.253759 -29.29935 0.045590774 152.34297 5.059633e+10 5.0563589e+10 119.71531 + 14600 -29.253759 -29.293319 0.039559773 132.1902 5.0392837e+10 5.0386251e+10 91.93698 + 14700 -29.253759 -29.289355 0.035596197 118.94579 5.029032e+10 5.0289808e+10 63.900552 + 14800 -29.253759 -29.288137 0.034377629 114.8739 5.029568e+10 5.0279104e+10 38.66315 + 14900 -29.253759 -29.290109 0.036349691 121.46361 5.0413636e+10 5.0358148e+10 18.71998 + 15000 -29.253759 -29.295428 0.041669069 139.23847 5.0646422e+10 5.0529927e+10 5.7077538 + 15100 -29.253759 -29.303933 0.050174363 167.65917 5.099359e+10 5.079623e+10 0.22655448 + 15200 -29.253759 -29.315148 0.061388837 205.13268 5.1451944e+10 5.1157502e+10 1.802684 + 15300 -29.253759 -29.328315 0.074555888 249.13079 5.2015605e+10 5.1612742e+10 8.997261 + 15400 -29.253759 -29.342464 0.088704628 296.40923 5.2676201e+10 5.2159429e+10 19.646426 + 15500 -29.253759 -29.356499 0.10273965 343.30769 5.3423173e+10 5.2793473e+10 31.201748 + 15600 -29.253759 -29.369305 0.11554633 386.10162 5.4244166e+10 5.3509204e+10 41.12616 + 15700 -29.253759 -29.37986 0.1261011 421.37071 5.5125447e+10 5.429932e+10 47.293231 + 15800 -29.253759 -29.387334 0.13357524 446.34577 5.6052334e+10 5.5154866e+10 48.336756 + 15900 -29.253759 -29.39118 0.13742108 459.19674 5.7009617e+10 5.6065206e+10 43.903332 + 16000 -29.253759 -29.39119 0.13743084 459.22936 5.798194e+10 5.7018034e+10 34.771959 + 16100 -29.253759 -29.38752 0.13376082 446.96588 5.8954112e+10 5.7999411e+10 22.820321 + 16200 -29.253759 -29.380676 0.12691686 424.09659 5.9911355e+10 5.8993881e+10 10.835339 + 16300 -29.253759 -29.37146 0.11770099 393.30145 6.083948e+10 5.9984681e+10 2.1841693 + 16400 -29.253759 -29.360882 0.10712336 357.956 6.1725019e+10 6.095406e+10 0.37905177 + 16500 -29.253759 -29.350047 0.096287961 321.74918 6.255531e+10 6.1883732e+10 8.5837627 + 16600 -29.253759 -29.340023 0.086263871 288.25337 6.3318582e+10 6.2755451e+10 29.119377 + 16700 -29.253759 -29.331716 0.077957034 260.49582 6.4004055e+10 6.3551677e+10 63.031437 + 16800 -29.253759 -29.325757 0.071998194 240.58417 6.460208e+10 6.4256316e+10 109.77858 + 16900 -29.253759 -29.322421 0.06866219 229.43681 6.5104343e+10 6.4855474e+10 167.09379 + 17000 -29.253759 -29.32159 0.067830842 226.65884 6.5504142e+10 6.5338169e+10 231.05378 + 17100 -29.253759 -29.322766 0.06900694 230.58881 6.5796723e+10 6.5696949e+10 296.37046 + 17200 -29.253759 -29.325139 0.071380489 238.52009 6.5979662e+10 6.5928378e+10 356.89258 + 17300 -29.253759 -29.3277 0.073941262 247.07699 6.6053264e+10 6.6033329e+10 406.27733 + 17400 -29.253759 -29.329384 0.075624794 252.70257 6.6020907e+10 6.6017081e+10 438.765 + 17500 -29.253759 -29.329232 0.075473164 252.19589 6.5889298e+10 6.5889197e+10 449.9672 + 17600 -29.253759 -29.326547 0.072788435 243.22479 6.5668557e+10 6.566317e+10 437.56505 + 17700 -29.253759 -29.321015 0.067255999 224.73798 6.537209e+10 6.5355863e+10 401.81223 + 17800 -29.253759 -29.312777 0.059017856 197.20998 6.5016192e+10 6.4986737e+10 345.75083 + 17900 -29.253759 -29.302441 0.048681923 162.67214 6.461938e+10 6.4576898e+10 275.07707 + 18000 -29.253759 -29.291021 0.037262252 124.51296 6.4201459e+10 6.4148001e+10 197.63846 + 18100 -29.253759 -29.279814 0.026055453 87.065095 6.3782375e+10 6.3721066e+10 122.59764 + 18200 -29.253759 -29.270228 0.016469061 55.031873 6.3380961e+10 6.3315275e+10 59.354773 + 18300 -29.253759 -29.263585 0.009826229 32.834645 6.3013664e+10 6.2946844e+10 16.367993 + 18400 -29.253759 -29.260935 0.0071761426 23.9793 6.2693422e+10 6.2628079e+10 0.04021999 + 18500 -29.253759 -29.262899 0.0091396789 30.540517 6.2428791e+10 6.2366686e+10 13.840884 + 18600 -29.253759 -29.269574 0.01581463 52.84507 6.2223448e+10 6.2165441e+10 57.800802 + 18700 -29.253759 -29.280514 0.026755117 89.403044 6.2076104e+10 6.2022224e+10 128.46082 + 18800 -29.253759 -29.294786 0.041027472 137.09456 6.1980858e+10 6.1930427e+10 219.28144 + 18900 -29.253759 -29.311091 0.057332365 191.57786 6.1927902e+10 6.1879682e+10 321.44654 + 19000 -29.253759 -29.327932 0.074172828 247.85078 6.1904521e+10 6.1856811e+10 424.935 + 19100 -29.253759 -29.343801 0.090041852 300.87761 6.1896231e+10 6.1846902e+10 519.70032 + 19200 -29.253759 -29.357361 0.10360217 346.18982 6.1887942e+10 6.1834406e+10 596.79434 + 19300 -29.253759 -29.367593 0.11383425 380.38063 6.1865031e+10 6.1804149e+10 649.29447 + 19400 -29.253759 -29.373894 0.12013535 401.43594 6.1814231e+10 6.1742208e+10 672.93539 + 19500 -29.253759 -29.37612 0.12236075 408.87221 6.1724294e+10 6.1636603e+10 666.39687 + 19600 -29.253759 -29.374566 0.12080701 403.68034 6.1586396e+10 6.1477781e+10 631.24827 + 19700 -29.253759 -29.369903 0.11614425 388.09956 6.1394308e+10 6.1258917e+10 571.59167 + 19800 -29.253759 -29.363069 0.10931013 365.26317 6.1144351e+10 6.0976023e+10 493.47418 + 19900 -29.253759 -29.35514 0.10138144 338.76918 6.0835203e+10 6.0627905e+10 404.15587 + 20000 -29.253759 -29.347199 0.093439728 312.23172 6.0467587e+10 6.0215993e+10 311.32317 + 20043 -29.253759 -29.344026 0.090267282 301.63089 6.0292085e+10 6.002012e+10 272.18496 +Loop time of 1.02899 on 4 procs for 10000 steps with 128 atoms + +Performance: 839654.865 fs/day, 0.000 hours/fs, 9718.228 timesteps/s, 1.244 Matom-step/s +91.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.42341 | 0.50618 | 0.59534 | 10.4 | 49.19 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.39233 | 0.48231 | 0.56438 | 10.7 | 46.87 +Output | 0.0047128 | 0.0048033 | 0.0050386 | 0.2 | 0.47 +Modify | 0.0052563 | 0.0055253 | 0.0058241 | 0.3 | 0.54 +Other | | 0.03018 | | | 2.93 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2416 ave 2582 max 2250 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9664 +Ave neighs/atom = 75.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 new file mode 100644 index 0000000000..cedf813172 --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk +Reading data file ... + orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.048 seconds + +pair_style eff/cut 30.627847 +pair_coeff * * + +neigh_modify one 20000 page 200000 + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step pe temp press vol +thermo_modify temp effTemp + +# structure minimization +dump 1 all xyz 1 ${sname}.min.xyz +dump 1 all xyz 1 h2bulk.min.xyz +min_style cg +minimize 0 1.0e-4 1 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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 20000, page size: 200000 + master list distance cutoff = 32.627847 + ghost atom cutoff = 32.627847 + binsize = 16.313924, 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) = 87.11 | 93.61 | 100.1 Mbytes + Step PotEng Temp Press Volume + 0 -2871.4801 0 2.8596879e+10 229847.29 + 1 -2872.8077 0 2.8046824e+10 229847.29 +Loop time of 1.02378 on 4 procs for 1 steps with 13718 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2871.48013813359 -2871.48013813359 -2872.8076730722 + Force two-norm initial, final = 5.4264823 5.0563616 + Force max component initial, final = 0.21424475 0.19518835 + Final line search alpha, max atom move = 0.046675588 0.0091105311 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.7704 | 0.89228 | 1.0165 | 11.0 | 87.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0028288 | 0.12705 | 0.24891 | 29.2 | 12.41 +Output | 0.0037898 | 0.0038794 | 0.0039584 | 0.1 | 0.38 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005774 | | | 0.06 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59740807 +Ave neighs/atom = 4354.9211 +Neighbor list builds = 0 +Dangerous builds = 0 +undump 1 + +# create initial velocities according to temp, w/out e radial dof +velocity all create 20000.0 4928459 rot yes dist gaussian + +# npt +fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0 +variable density equal 11.2058851*mass(all) +thermo_style custom step pe temp press vol v_density +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:904) +thermo_modify temp effTemp + +dump 2 all xyz 10000 ${sname}.npt.xyz +dump 2 all xyz 10000 h2bulk.npt.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z c_1[1] c_1[2] +dump 3 all custom 10000 h2bulk.npt.lammpstrj id type x y z c_1[1] c_1[2] + +thermo 1 +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 79.61 | 86.11 | 92.6 Mbytes + Step PotEng Temp Press Volume v_density + 1 -2872.8077 40002.916 1.392533e+11 229847.29 154332.61 + 2 -2872.8075 40002.808 1.3925254e+11 229847.72 154332.61 + 3 -2872.8072 40002.493 1.3925022e+11 229849.01 154332.61 + 4 -2872.8068 40001.97 1.3924633e+11 229851.15 154332.61 + 5 -2872.8064 40001.241 1.3924088e+11 229854.15 154332.61 + 6 -2872.8058 40000.304 1.3923386e+11 229858.01 154332.61 + 7 -2872.8052 39999.161 1.3922528e+11 229862.72 154332.61 + 8 -2872.8045 39997.81 1.3921514e+11 229868.29 154332.61 + 9 -2872.8037 39996.253 1.3920343e+11 229874.72 154332.61 + 10 -2872.8028 39994.488 1.3919016e+11 229882.01 154332.61 + 11 -2872.8018 39992.517 1.3917533e+11 229890.15 154332.61 +Loop time of 10.5538 on 4 procs for 10 steps with 13718 atoms + +Performance: 81.866 fs/day, 0.293 hours/fs, 0.948 timesteps/s, 12.998 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.6596 | 9.2995 | 10.519 | 24.8 | 88.12 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.029706 | 1.2492 | 1.8893 | 67.7 | 11.84 +Output | 0.00056676 | 0.00059312 | 0.00063847 | 0.0 | 0.01 +Modify | 0.0017284 | 0.0019179 | 0.0020891 | 0.4 | 0.02 +Other | | 0.002503 | | | 0.02 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49356e+07 ave 1.64691e+07 max 1.33702e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59742327 +Ave neighs/atom = 4355.0319 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +undump 2 +undump 3 +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 new file mode 100644 index 0000000000..036da4fa29 --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk.ang +Reading data file ... + orthogonal box = (0 0 0) to (32.41512 32.41512 32.41512) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.039 seconds + +pair_style eff/cut 16.207559818252903 limit/eradius pressure/evirials +pair_coeff * * + +neigh_modify one 10000 page 100000 + +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 + +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 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp +thermo_modify temp effTemp press effPress flush yes + +# structure minimization +min_style cg +minimize 0 1.0e-4 10 10 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 10000, page size: 100000 + master list distance cutoff = 18.20756 + ghost atom cutoff = 18.20756 + binsize = 9.1037799, 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) = 99.9 | 106.9 | 113.6 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 0 -1801882.2 -1801882.2 0 1941449.2 111650.99 -3854982.4 0 169191.44 169191.44 0 + 10 -1812982.2 -1812982.2 0 2023531 93131.746 -3929644.9 0 204251.79 204251.79 0 +Loop time of 11.8971 on 4 procs for 10 steps with 13718 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -1801882.20439777 -1811783.39715666 -1812982.21160594 + Force two-norm initial, final = 4976.0965 945.50616 + Force max component initial, final = 134.44103 23.528388 + Final line search alpha, max atom move = 0.0010624281 0.024997221 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.9682 | 10.823 | 11.655 | 22.1 | 90.97 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.23254 | 1.0651 | 1.9201 | 70.3 | 8.95 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.009102 | | | 0.08 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 75372.5 ave 75724 max 75002 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1.74322e+07 ave 1.91106e+07 max 1.57195e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 69728955 +Ave neighs/atom = 5083.0263 +Neighbor list builds = 0 +Dangerous builds = 0 + +timestep 0.001 + +velocity all create 20000.0 4928459 rot yes mom yes dist gaussian + +# nve +fix 1 all nve/eff +#fix 2 all imd 8888 trate 1 unwrap on nowait on + +compute peatom all pe/atom +compute keatom all ke/atom/eff + +dump 2 all xyz 1000 ${sname}.nve.xyz +dump 2 all xyz 1000 h2bulk.ang.nve.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom +dump 3 all custom 1000 h2bulk.ang.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom + +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 101 | 105.7 | 110.5 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 10 -995226.78 -1812982.2 817755.43 2023531 93131.746 -3929644.9 0 1301774.2 1301774.2 40002.916 + 20 -995226.78 -1812951.8 817725.06 2023530.9 93136.224 -3929618.9 0 1301757.1 1301757.1 40001.431 +Loop time of 9.29954 on 4 procs for 10 steps with 13718 atoms + +Performance: 0.000 ns/day, 258320.521 hours/ns, 1.075 timesteps/s, 14.751 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.5126 | 8.8333 | 9.1491 | 9.5 | 94.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.14252 | 0.45853 | 0.77938 | 41.7 | 4.93 +Output | 0.0046943 | 0.0047097 | 0.0047198 | 0.0 | 0.05 +Modify | 0.00051144 | 0.00055804 | 0.00059726 | 0.0 | 0.01 +Other | | 0.002462 | | | 0.03 + +Nlocal: 3429.5 ave 3610 max 3249 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 75372.5 ave 75553 max 75192 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.74471e+07 ave 1.82017e+07 max 1.66315e+07 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 69788395 +Ave neighs/atom = 5087.3593 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +#unfix 2 +undump 2 +undump 3 +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 new file mode 100644 index 0000000000..7c42570e45 --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 @@ -0,0 +1,150 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk +Reading data file ... + orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.036 seconds + +pair_style eff/cut 30.627847 +pair_coeff * * + +neigh_modify one 10000 page 100000 + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +# structure minimization +min_style cg +minimize 0 1.0e-4 10 10 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 10000, page size: 100000 + master list distance cutoff = 32.627847 + ghost atom cutoff = 32.627847 + binsize = 16.313924, 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) = 86.33 | 92.54 | 98.55 Mbytes + Step PotEng Temp Press + 0 -2871.4801 0 2.8596879e+10 + 10 -2882.3401 0 2.1869586e+10 +Loop time of 11.6123 on 4 procs for 10 steps with 13718 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2871.48013813359 -2881.24844591398 -2882.34005034714 + Force two-norm initial, final = 5.4264823 1.3218657 + Force max component initial, final = 0.21424475 0.025681865 + Final line search alpha, max atom move = 0.4402147 0.011305535 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.2083 | 10.221 | 11.528 | 31.2 | 88.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.07895 | 1.3856 | 2.3982 | 84.8 | 11.93 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.005564 | | | 0.05 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59740807 +Ave neighs/atom = 4354.9211 +Neighbor list builds = 0 +Dangerous builds = 0 + +timestep 0.001 + +velocity all create 20000.0 4928459 rot yes mom yes dist gaussian + +# nve +fix 1 all nve/eff +#fix 2 all imd 8888 trate 1 unwrap on nowait on + +compute peatom all pe/atom +compute keatom all ke/atom/eff + +dump 2 all xyz 1000 ${sname}.nve.xyz +dump 2 all xyz 1000 h2bulk.nve.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom +dump 3 all custom 1000 h2bulk.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom + +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 82.52 | 87.21 | 91.69 Mbytes + Step PotEng Temp Press + 10 -2882.3401 40002.916 1.3307606e+11 + 20 -2882.2908 40001.405 1.3306905e+11 +Loop time of 9.25154 on 4 procs for 10 steps with 13718 atoms + +Performance: 93.390 fs/day, 0.257 hours/fs, 1.081 timesteps/s, 14.828 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.2948 | 8.675 | 8.9946 | 10.1 | 93.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2531 | 0.57292 | 0.9531 | 39.5 | 6.19 +Output | 3.7757e-05 | 5.7819e-05 | 7.5679e-05 | 0.0 | 0.00 +Modify | 0.0005098 | 0.0005357 | 0.00055895 | 0.0 | 0.01 +Other | | 0.002988 | | | 0.03 + +Nlocal: 3429.5 ave 3610 max 3249 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 65600.5 ave 66951 max 64250 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.49409e+07 ave 1.56765e+07 max 1.41457e+07 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 59763523 +Ave neighs/atom = 4356.577 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +#unfix 2 +undump 2 +undump 3 +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 new file mode 100644 index 0000000000..3bc74f238d --- /dev/null +++ b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 @@ -0,0 +1,111 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li-dendritic + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Li-dendritic +Reading data file ... + orthogonal box = (0 0 0) to (100.224 100.224 100.224) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3456 atoms + read_data CPU = 0.023 seconds +#read_restart ${sname}.min.restart2 + +pair_style eff/cut 50.112 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +compute 1 all property/atom spin eradius +dump 1 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 10 Li-dendritic.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all xyz 10 ${sname}.min.xyz +dump 2 all xyz 10 Li-dendritic.min.xyz + +restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2 +restart 10 Li-dendritic.nve.restart1 ${sname}.nve.restart2 +restart 10 Li-dendritic.nve.restart1 Li-dendritic.nve.restart2 + +#min_style cg +#min_modify line quadratic dmax 2.0 +#minimize 0.0 1.0e-5 10000 100000 + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all nve/eff + +run 100 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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 = 52.112 + ghost atom cutoff = 52.112 + binsize = 26.056, 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) = 11.4 | 11.59 | 11.78 Mbytes + Step TotEng PotEng KinEng Temp Press + 0 -5167.408 -5172.3316 4.9236061 1201.0429 -1.5761339e+09 + 10 -5167.408 -5172.3292 4.9211748 1200.4498 -1.5762759e+09 + 20 -5167.408 -5172.3219 4.9139105 1198.6778 -1.5767007e+09 + 30 -5167.408 -5172.3099 4.9019017 1195.7484 -1.5774041e+09 + 40 -5167.408 -5172.2933 4.885295 1191.6974 -1.5783794e+09 + 50 -5167.408 -5172.2723 4.8642936 1186.5744 -1.5796171e+09 + 60 -5167.408 -5172.2471 4.839155 1180.4422 -1.5811053e+09 + 70 -5167.408 -5172.2182 4.8101883 1173.3762 -1.5828297e+09 + 80 -5167.408 -5172.1857 4.7777514 1165.4637 -1.5847737e+09 + 90 -5167.408 -5172.1502 4.7422469 1156.8029 -1.5869184e+09 + 100 -5167.408 -5172.1121 4.7041183 1147.502 -1.5892434e+09 +Loop time of 9.14099 on 4 procs for 100 steps with 3456 atoms + +Performance: 945.193 fs/day, 0.025 hours/fs, 10.940 timesteps/s, 37.808 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.0683 | 7.7216 | 8.7585 | 22.7 | 84.47 +Neigh | 0.24686 | 0.25299 | 0.2618 | 1.2 | 2.77 +Comm | 0.079533 | 1.1252 | 1.784 | 60.0 | 12.31 +Output | 0.035036 | 0.03505 | 0.03506 | 0.0 | 0.38 +Modify | 0.0014139 | 0.0014999 | 0.0015446 | 0.1 | 0.02 +Other | | 0.004642 | | | 0.05 + +Nlocal: 864 ave 888 max 851 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 17185 ave 17198 max 17161 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 890568 ave 965810 max 799750 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 new file mode 100644 index 0000000000..15d3976669 --- /dev/null +++ b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li-dendritic + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Li-dendritic +Reading data file ... + orthogonal box = (0 0 0) to (100.224 100.224 100.224) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3456 atoms + read_data CPU = 0.016 seconds +#read_restart ${sname}.min.restart + +pair_style eff/cut 50.112 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step pe temp press +thermo_modify temp effTemp press effPress + +print "Starting minimizer" +Starting minimizer +min_style cg + +compute 1 all property/atom spin eradius +#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q c_1[1] c_1[2] +#dump 2 all xyz 100 ${sname}.min.xyz +min_modify line quadratic dmax 0.05 +minimize 0 1.0e-7 100 100 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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 = 52.112 + ghost atom cutoff = 52.112 + binsize = 26.056, 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) = 14.88 | 15.07 | 15.26 Mbytes + Step PotEng Temp Press + 0 -5172.3316 0 -1.6720594e+09 + 10 -5199.5494 0 -1.6721099e+09 + 20 -5220.9343 0 -1.6720299e+09 + 30 -5238.4037 0 -1.6694987e+09 + 40 -5252.5928 0 -1.6515154e+09 + 50 -5263.7845 0 -1.5851579e+09 + 60 -5271.8051 0 -1.4304709e+09 + 70 -5275.1692 0 -1.2764647e+09 + 80 -5276.9804 0 -1.1135845e+09 + 87 -5277.5186 0 -1.0157231e+09 +Loop time of 9.1237 on 4 procs for 87 steps with 3456 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -5172.33158699748 -5277.50851484438 -5277.51857905665 + Force two-norm initial, final = 10.47944 0.61719987 + Force max component initial, final = 0.33333431 0.020508985 + Final line search alpha, max atom move = 0.48148149 0.0098746969 + Iterations, force evaluations = 87 101 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.2296 | 8.0451 | 8.9943 | 23.5 | 88.18 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.11943 | 1.0682 | 1.8834 | 64.3 | 11.71 +Output | 0.00021247 | 0.00022521 | 0.00026234 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01011 | | | 0.11 + +Nlocal: 864 ave 864 max 864 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 17185 ave 17185 max 17185 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 890568 ave 968400 max 812736 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +write_restart ${sname}.min.restart +write_restart Li-dendritic.min.restart +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +#undump 1 +#undump 2 + +# NVT +reset_timestep 0 +timestep 0.005 + +print "Starting nvt" +Starting nvt +fix 1 all nvt/eff temp 300.0 300.0 0.1 +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 Li-dendritic.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 Li-dendritic.nvt.xyz +restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2 +restart 100 Li-dendritic.nvt.restart1 ${sname}.nvt.restart2 +restart 100 Li-dendritic.nvt.restart1 Li-dendritic.nvt.restart2 + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.9 | 12.09 | 12.28 Mbytes + Step PotEng Temp Press + 0 -5277.5186 0 -1.0157231e+09 + 10 -5277.5187 0.028803274 -1.0157155e+09 + 20 -5277.519 0.12372272 -1.0156917e+09 + 30 -5277.5195 0.29618333 -1.0156507e+09 + 40 -5277.5201 0.55263617 -1.0155924e+09 + 50 -5277.5206 0.8932531 -1.0155176e+09 + 60 -5277.521 1.3127021 -1.015428e+09 + 70 -5277.5211 1.8037418 -1.0153251e+09 + 80 -5277.5208 2.3644081 -1.0152094e+09 + 90 -5277.52 3.0093875 -1.0150781e+09 + 100 -5277.5187 3.7858675 -1.0149239e+09 +Loop time of 8.47644 on 4 procs for 100 steps with 3456 atoms + +Performance: 5096.477 fs/day, 0.005 hours/fs, 11.797 timesteps/s, 40.772 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 | 6.8234 | 7.537 | 8.2853 | 24.1 | 88.92 +Neigh | 0.023585 | 0.024246 | 0.024867 | 0.4 | 0.29 +Comm | 0.15595 | 0.90456 | 1.6184 | 69.6 | 10.67 +Output | 0.0032476 | 0.0032612 | 0.0032984 | 0.0 | 0.04 +Modify | 0.0036078 | 0.0037554 | 0.0039448 | 0.2 | 0.04 +Other | | 0.003634 | | | 0.04 + +Nlocal: 864 ave 881 max 834 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 17185 ave 17215 max 17168 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 890568 ave 976912 max 789323 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 new file mode 100644 index 0000000000..edf65a87b3 --- /dev/null +++ b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li.ang + +units real +newton on +boundary p p p +dielectric 1.0 + +atom_style electron + +read_data data.${sname} +read_data data.Li.ang +Reading data file ... + orthogonal box = (0 0 0) to (22.098442 22.098442 22.098442) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2000 atoms + read_data CPU = 0.014 seconds +#read_restart ${sname}.min.restart + +pair_style eff/cut 11.049221 limit/eradius pressure/evirials +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 2000 page 20000 + +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 + +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 100 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp +thermo_modify temp effTemp press effPress flush yes + +#min_style cg +#minimize 0 1e-6 100 1000 +#write_restart ${sname}.min.restart + +timestep 0.005 + +velocity all create 10.0 4928459 rot yes mom yes dist gaussian +fix 0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0 +#fix 0 all langevin/eff 3000.0 3000.0 10.0 699483 +fix 1 all nve/eff + +run 200 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 20000 + master list distance cutoff = 13.049221 + ghost atom cutoff = 13.049221 + binsize = 6.5246105, 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) = 6.772 | 6.887 | 7.001 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 0 -1934872.7 -1934932.3 59.586393 1973239.1 9338.8528 -3917510.2 0 119790.47 119790.47 40.06012 + 100 -1932300.8 -1934539.4 2238.5734 1864086.1 9857.8379 -3808483.3 0 -100104.15 -105089 1505 + 200 -1929809.8 -1934272.1 4462.2726 1834011.6 10753.334 -3779037 0 -151616.13 -158905.6 3000 +Loop time of 6.61662 on 4 procs for 200 steps with 2000 atoms + +Performance: 0.013 ns/day, 1837.949 hours/ns, 30.227 timesteps/s, 60.454 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.572 | 5.9389 | 6.2372 | 9.8 | 89.76 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.37051 | 0.66886 | 1.0359 | 29.2 | 10.11 +Output | 0.00076947 | 0.00078111 | 0.00081552 | 0.0 | 0.01 +Modify | 0.0035517 | 0.0038042 | 0.0040517 | 0.4 | 0.06 +Other | | 0.004249 | | | 0.06 + +Nlocal: 500 ave 500 max 500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 10252 ave 10252 max 10252 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 424625 ave 448237 max 400021 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1698500 +Ave neighs/atom = 849.25 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix 0 +unfix 1 + +fix 1 all nvt/eff temp 3000.0 3000.0 100.0 +compute 1 all property/atom spin eradius ervel +dump 1 all custom 500 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3] +dump 1 all custom 500 Li.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3] + +run 500 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.522 | 7.656 | 7.751 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 200 -1929809.8 -1934272.1 4462.2726 1834011.6 10753.334 -3779037 0 -151616.13 -158905.6 3000 + 300 -1929902.8 -1934223.4 4320.5724 2031898.3 11427.685 -3977549.4 0 268725.75 262717.84 2904.7345 + 400 -1929360.3 -1935088.8 5728.4403 1850892.1 13473.172 -3799454 0 -105609.57 -118457.31 3851.2485 + 500 -1929066.1 -1935648.1 6581.9291 1901305.5 14887.365 -3851840.9 0 7045.2102 -9644.887 4425.0518 + 600 -1929593.6 -1934406.5 4812.986 2003446.8 16194.971 -3954048.4 0 221662.39 211620.13 3235.7857 + 700 -1930061.3 -1933572.3 3510.9499 1811788.7 18436.004 -3763797 0 -182749.21 -186750.23 2360.4227 +Loop time of 16.6082 on 4 procs for 500 steps with 2000 atoms + +Performance: 0.013 ns/day, 1845.351 hours/ns, 30.106 timesteps/s, 60.211 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.79 | 14.632 | 16.232 | 32.8 | 88.10 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.35155 | 1.9504 | 3.7924 | 89.8 | 11.74 +Output | 0.0034195 | 0.0035878 | 0.0038027 | 0.3 | 0.02 +Modify | 0.01108 | 0.011237 | 0.0114 | 0.1 | 0.07 +Other | | 0.01046 | | | 0.06 + +Nlocal: 500 ave 520 max 480 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 10252 ave 10272 max 10232 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 426287 ave 457559 max 396571 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 1705148 +Ave neighs/atom = 852.574 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 new file mode 100644 index 0000000000..5dd34628c1 --- /dev/null +++ b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li.bohr + +units electron +newton off +boundary p p p +dielectric 1.0 + +atom_style electron + +read_data data.${sname} +read_data data.Li.bohr +Reading data file ... + orthogonal box = (0 0 0) to (41.76 41.76 41.76) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 2000 atoms + read_data CPU = 0.006 seconds + +pair_style eff/cut 20.88 limit/eradius pressure/evirials +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 2000 page 20000 + +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 + +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] + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain press v_press temp +thermo_modify temp effTemp press effPress + +min_style cg +minimize 0 1e-6 100 200 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 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: 20000 + master list distance cutoff = 22.88 + ghost atom cutoff = 22.88 + binsize = 11.44, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton off + pair build: half/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.51 | 9.51 | 9.51 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Press v_press Temp + 0 -3083.509 -3083.509 0 3144.5578 14.882406 -6242.9492 0 1.2112606e+10 1.2112606e+10 0 + 10 -3085.4657 -3085.4657 0 3062.6201 21.113244 -6169.199 0 1.797769e+09 1.797769e+09 0 + 20 -3085.9152 -3085.9152 0 3063.3218 21.843788 -6171.0808 0 1.9306772e+09 1.9306772e+09 0 + 30 -3086.103 -3086.103 0 3065.4937 21.7953 -6173.392 0 2.1693045e+09 2.1693045e+09 0 + 40 -3086.2065 -3086.2065 0 3062.3955 22.002457 -6170.6045 0 1.7527596e+09 1.7527596e+09 0 + 50 -3086.2558 -3086.2558 0 3059.7162 22.165243 -6168.1372 0 1.4005967e+09 1.4005967e+09 0 + 60 -3086.2823 -3086.2823 0 3061.7509 22.016476 -6170.0497 0 1.6419693e+09 1.6419693e+09 0 + 70 -3086.3068 -3086.3068 0 3063.1496 22.125331 -6171.5817 0 1.8371954e+09 1.8371954e+09 0 + 80 -3086.3286 -3086.3286 0 3063.4058 22.112083 -6171.8465 0 1.8595352e+09 1.8595352e+09 0 + 90 -3086.342 -3086.342 0 3062.6876 22.145517 -6171.1752 0 1.761838e+09 1.761838e+09 0 + 100 -3086.3493 -3086.3493 0 3061.4985 22.1758 -6170.0236 0 1.6034889e+09 1.6034889e+09 0 +Loop time of 9.51021 on 4 procs for 100 steps with 2000 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -3083.5089570212 -3086.34842671529 -3086.34926128553 + Force two-norm initial, final = 3.4238461 0.15353209 + Force max component initial, final = 0.15119069 0.017560878 + Final line search alpha, max atom move = 0.75419179 0.01324427 + Iterations, force evaluations = 100 191 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8842 | 9.0722 | 9.2808 | 5.4 | 95.39 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.04463 | 0.04473 | 0.04481 | 0.0 | 0.47 +Output | 0.00071317 | 0.00073223 | 0.0007793 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.3926 | | | 4.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 10252 ave 10252 max 10252 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 648158 ave 648158 max 648158 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2592632 +Ave neighs/atom = 1296.316 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5 + +fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 + +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.spe.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 100 Li.bohr.spe.lammpstrj id type q c_1[1] c_1[2] x y z + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 8.76 | 8.76 | 8.76 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Press v_press Temp + 100 -3086.3493 -3086.3493 0 3061.4985 22.1758 -6170.0236 0 1.6034889e+09 1.6034889e+09 0 + 110 -3085.709 -3086.35 0.64098668 3062.5195 22.168933 -6171.0384 0 1.9130428e+09 1.8610249e+09 270.41729 + 120 -3084.995 -3086.3497 1.3546418 3064.69 22.151949 -6173.1916 0 2.3968054e+09 2.2869572e+09 571.49172 + 130 -3084.2774 -3086.3449 2.0675114 3067.5683 22.125927 -6176.0391 0 2.9762332e+09 2.8088108e+09 872.23471 + 140 -3083.5543 -3086.3327 2.7783319 3071.0091 22.090343 -6179.4321 0 3.6318905e+09 3.4073653e+09 1172.1133 + 150 -3082.8209 -3086.3101 3.4891918 3074.9323 22.044189 -6183.2866 0 4.3538347e+09 4.0726292e+09 1472.0085 + 160 -3082.0735 -3086.274 4.2005492 3079.2855 21.986186 -6187.5458 0 5.1353281e+09 4.7979569e+09 1772.1135 + 170 -3081.3099 -3086.2215 4.911672 3084.0302 21.914874 -6192.1667 0 5.9710184e+09 5.5781934e+09 2072.1196 + 180 -3080.5276 -3086.1495 5.6218934 3089.1358 21.828679 -6197.1139 0 6.8564778e+09 6.4091119e+09 2371.7454 + 190 -3079.7237 -3086.0546 6.330928 3094.5768 21.725972 -6202.3574 0 7.787914e+09 7.2871001e+09 2670.8705 + 200 -3078.895 -3085.9337 7.0387107 3100.3318 21.605131 -6207.8707 0 8.7619059e+09 8.2089091e+09 2969.4675 +Loop time of 5.34836 on 4 procs for 100 steps with 2000 atoms + +Performance: 1615.450 fs/day, 0.015 hours/fs, 18.697 timesteps/s, 37.395 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8621 | 5.065 | 5.2272 | 5.9 | 94.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.02486 | 0.025085 | 0.025316 | 0.1 | 0.47 +Output | 0.0016755 | 0.0018282 | 0.0019368 | 0.2 | 0.03 +Modify | 0.092978 | 0.25534 | 0.4584 | 26.2 | 4.77 +Other | | 0.00111 | | | 0.02 + +Nlocal: 500 ave 518 max 484 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 10252 ave 10268 max 10234 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 621113 ave 642857 max 604509 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 2484453 +Ave neighs/atom = 1242.2265 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:15 diff --git a/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 new file mode 100644 index 0000000000..779f79726c --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2010-12-13 + +# General parameters + +variable sname index C2H6fc.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.C2H6fc.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 = 0.001 seconds + +pair_style eff/cut 529.177249 +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 100 +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 100 ${sname}.min.xyz +dump 1 all xyz 100 C2H6fc.ang.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 C2H6fc.ang.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom 100 data.${sname}.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 data.C2H6fc.ang.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-6 1000 2000 + +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 +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) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -42170.096 -42170.096 0 40905.668 1266.6656 -84342.43 0 0 0.00015006376 0.00015006376 + 63 -42170.131 -42170.131 0 40904.925 1264.1249 -84339.181 0 0 1.3303488e-11 1.3303488e-11 +Loop time of 0.0027885 on 4 procs for 63 steps with 22 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -42170.0963215202 -42170.130962762 -42170.130962762 + Force two-norm initial, final = 11.287758 4.0839932e-07 + Force max component initial, final = 7.4454037 1.4098828e-07 + Final line search alpha, max atom move = 1 1.4098828e-07 + Iterations, force evaluations = 63 126 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00016071 | 0.00090768 | 0.0013576 | 0.0 | 32.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00060626 | 0.0010874 | 0.0018395 | 1.5 | 39.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0007934 | | | 28.45 + +Nlocal: 5.5 ave 9 max 3 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 16.5 ave 19 max 13 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 57.75 ave 102 max 12 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 +undump 3 + +# Equilibrate at 5000K +velocity all create 1.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +fix 1 all nvt/eff temp 1.0 10000.0 1.0 +dump 2 all custom 100 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 C2H6fc.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 63 -42170.068 -42170.131 0.062597011 40904.925 1264.1249 -84339.181 0 3 2.4137671e-06 2.4137671e-06 + 100 -42170.067 -42170.103 0.036304024 40904.662 1264.0944 -84338.859 0 1.7398925 1.7626732e-06 1.5641802e-06 + 200 -42170.067 -42170.106 0.038620361 40904.865 1264.2013 -84339.172 0 1.8509044 9.8835209e-06 9.8060413e-06 + 300 -42170.066 -42170.104 0.037689794 40905.324 1264.1453 -84339.574 0 1.8063064 -2.7465113e-06 -2.8017469e-06 + 400 -42170.065 -42170.106 0.040831878 40904.833 1264.2602 -84339.198 0 1.9568927 1.8058897e-05 1.802875e-05 + 500 -42170.061 -42170.106 0.045124125 40904.979 1263.9711 -84339.057 0 2.1626013 -1.291499e-05 -1.3009875e-05 + 600 -42170.057 -42170.104 0.046744624 40904.876 1264.2833 -84339.263 0 2.2402647 2.1421469e-05 2.1339201e-05 + 700 -42170.052 -42170.101 0.049440105 40905.514 1264.1392 -84339.754 0 2.3694473 -3.6172258e-06 -3.6851774e-06 + 800 -42170.045 -42170.104 0.059182631 40904.95 1264.2644 -84339.318 0 2.8363637 1.9496065e-05 1.9326042e-05 + 900 -42170.038 -42170.102 0.06361804 40904.897 1264.0658 -84339.065 0 3.0489334 1.9207287e-06 1.8362044e-06 + 1000 -42170.031 -42170.105 0.074254806 40905.248 1264.1233 -84339.476 0 3.5587069 3.7288659e-06 3.6833987e-06 + 1100 -42170.023 -42170.101 0.077561321 40905.391 1264.3363 -84339.828 0 3.7171737 2.2533654e-05 2.247425e-05 + 1200 -42170.014 -42170.1 0.085599928 40905.249 1264.1053 -84339.454 0 4.1024288 2.3481205e-06 2.0934928e-06 + 1300 -42170.006 -42170.097 0.090897805 40904.645 1264.2301 -84338.972 0 4.3563328 2.7760815e-05 2.7375787e-05 + 1400 -42170 -42170.092 0.091537156 40905.6 1264.0137 -84339.706 0 4.3869742 -9.9119931e-06 -1.0147404e-05 + 1500 -42169.994 -42170.087 0.093494345 40905.479 1264.4155 -84339.981 0 4.4807736 3.1289401e-05 3.113351e-05 + 1600 -42169.987 -42170.082 0.095005971 40905.19 1264.111 -84339.383 0 4.5532192 6.9516277e-06 6.8966592e-06 + 1700 -42169.978 -42170.08 0.10229567 40904.798 1264.0798 -84338.958 0 4.9025823 1.4102867e-05 1.3981173e-05 + 1800 -42169.969 -42170.075 0.10587502 40905.51 1264.1811 -84339.766 0 5.0741251 1.1352675e-05 1.128496e-05 + 1900 -42169.958 -42170.067 0.10893814 40905.866 1264.216 -84340.149 0 5.2209268 6.6649453e-06 6.5355008e-06 + 2000 -42169.945 -42170.058 0.11284469 40904.704 1264.2692 -84339.031 0 5.4081509 3.5058118e-05 3.4777488e-05 + 2100 -42169.931 -42170.051 0.11997723 40905.026 1263.8719 -84338.948 0 5.7499822 -7.7119649e-06 -8.1751745e-06 + 2200 -42169.915 -42170.036 0.12056916 40905.419 1264.3997 -84339.854 0 5.7783505 3.5493794e-05 3.4848961e-05 + 2300 -42169.903 -42170.032 0.12914393 40905.991 1264.0986 -84340.121 0 6.1893018 -6.0649853e-06 -6.4203425e-06 + 2400 -42169.888 -42170.02 0.13128414 40904.442 1264.1521 -84338.614 0 6.2918729 3.0914687e-05 3.0781922e-05 + 2500 -42169.872 -42170.02 0.1481609 40904.777 1263.8771 -84338.674 0 7.1007016 2.8177772e-07 2.2387679e-07 + 2600 -42169.852 -42170.016 0.16348579 40905.878 1264.1394 -84340.034 0 7.8351566 3.9326456e-06 3.7689405e-06 + 2700 -42169.832 -42170 0.16810677 40905.347 1264.2021 -84339.549 0 8.0566197 1.8857682e-05 1.8615958e-05 + 2800 -42169.81 -42169.991 0.18103192 40904.518 1263.6369 -84338.146 0 8.6760655 -1.8143137e-05 -1.8457773e-05 + 2900 -42169.783 -42169.99 0.2075834 40904.099 1264.0605 -84338.149 0 9.9485614 3.4221584e-05 3.3319252e-05 + 3000 -42169.759 -42169.975 0.21600962 40906.126 1263.9172 -84340.018 0 10.352393 -2.176392e-05 -2.2712353e-05 + 3100 -42169.736 -42169.986 0.24983386 40904.792 1264.0821 -84338.86 0 11.973441 2.0036866e-05 1.9465267e-05 + 3200 -42169.711 -42169.962 0.25167945 40903.923 1263.3124 -84337.197 0 12.061892 -3.5571212e-05 -3.5818202e-05 + 3300 -42169.678 -42169.968 0.28950731 40904.023 1263.7436 -84337.734 0 13.874815 7.1332992e-06 6.5587816e-06 + 3400 -42169.645 -42169.948 0.30340165 40905.716 1263.8942 -84339.558 0 14.540709 -1.604209e-05 -1.6782546e-05 + 3500 -42169.612 -42169.926 0.31360217 40904.374 1263.5127 -84337.812 0 15.029575 -2.9492751e-05 -2.9962928e-05 + 3600 -42169.577 -42169.893 0.31571087 40902.647 1263.1194 -84335.66 0 15.130636 -3.1438041e-05 -3.1633088e-05 + 3700 -42169.53 -42169.871 0.34081332 40904.219 1263.1995 -84337.29 0 16.333686 -5.6142296e-05 -5.7017085e-05 + 3800 -42169.483 -42169.834 0.35140873 40904.648 1264.0872 -84338.57 0 16.841478 1.3467673e-05 1.2147392e-05 + 3900 -42169.439 -42169.804 0.36476995 40903.478 1262.839 -84336.121 0 17.481823 -8.542815e-05 -8.6307291e-05 + 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7063.6539 0.038629952 0.038022291 + 99900 -41693.404 -41842.056 148.65183 41172.458 1560.4808 -84574.995 0 7124.2299 0.023409382 0.022236427 + 100000 -41705.967 -41842.625 136.65819 40989.276 1604.9706 -84436.872 0 6549.4271 0.031500861 0.030946628 + 100063 -41708.159 -41849.489 141.33048 41290.168 1699.9973 -84839.654 0 6773.3496 0.033308245 0.032607517 +Loop time of 1.73627 on 4 procs for 100000 steps with 22 atoms + +Performance: 4.976 ns/day, 4.823 hours/ns, 57594.664 timesteps/s, 1.267 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.33757 | 0.64947 | 0.9925 | 32.4 | 37.41 +Neigh | 5.699e-06 | 7.4185e-06 | 8.835e-06 | 0.0 | 0.00 +Comm | 0.38116 | 0.74319 | 1.0526 | 31.3 | 42.80 +Output | 0.054329 | 0.056987 | 0.061816 | 1.2 | 3.28 +Modify | 0.1315 | 0.14681 | 0.16646 | 3.3 | 8.46 +Other | | 0.1398 | | | 8.05 + +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 96 max 15 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 new file mode 100644 index 0000000000..925bb99a23 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2010-12-13 + +# General parameters + +variable sname index C2H6fc.bohr + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.C2H6fc.bohr +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 = 0.000 seconds + +pair_style eff/cut 1000.0 +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_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 +dump 1 all xyz 10 C2H6fc.bohr.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 C2H6fc.bohr.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom 10 data.${sname}.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 10 data.C2H6fc.bohr.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-6 1000 2000 + +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 +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) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -67.202286 -67.202286 0 65.187662 2.0185521 -134.4085 0 0 15.150502 15.150502 + 48 -67.202342 -67.202342 0 65.186464 2.0145106 -134.40332 0 0 -0.00017005462 -0.00017005462 +Loop time of 0.00261219 on 4 procs for 48 steps with 22 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -67.202286382145 -67.2023415752272 -67.2023415752273 + Force two-norm initial, final = 0.0096326869 5.0767445e-07 + Force max component initial, final = 0.0062811481 1.588169e-07 + Final line search alpha, max atom move = 1 1.588169e-07 + Iterations, force evaluations = 48 94 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00010749 | 0.00066682 | 0.0010722 | 0.0 | 25.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0005904 | 0.0010031 | 0.0015945 | 1.2 | 38.40 +Output | 0.00029404 | 0.00030533 | 0.0003226 | 0.0 | 11.69 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0006369 | | | 24.38 + +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 92 max 13 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 +undump 3 + +fix 1 all nvt/eff temp 1 2000 1.0 +dump 2 all custom 10 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 C2H6fc.bohr.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] + +run 10000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 48 -67.202342 -67.202342 0 65.186464 2.0145106 -134.40332 0 0 -0.00017005463 -0.00017005463 + 10048 -67.202342 -67.202342 1.2683664e-08 65.186455 2.0144921 -134.40329 0 0.00038144568 -0.070540027 -0.070540735 +Loop time of 0.194625 on 4 procs for 10000 steps with 22 atoms + +Performance: 4439300.953 fs/day, 0.000 hours/fs, 51380.798 timesteps/s, 1.130 Matom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0161 | 0.064789 | 0.10999 | 14.0 | 33.29 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.031236 | 0.07675 | 0.12576 | 13.2 | 39.43 +Output | 0.01923 | 0.021471 | 0.025663 | 1.7 | 11.03 +Modify | 0.011945 | 0.014438 | 0.017136 | 1.6 | 7.42 +Other | | 0.01718 | | | 8.83 + +Nlocal: 5.5 ave 7 max 4 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 16.5 ave 18 max 15 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 57.75 ave 98 max 16 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 new file mode 100644 index 0000000000..26d0b6c7e3 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 @@ -0,0 +1,40165 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.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 ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 529.177249 +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 + +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 + +# Minimization + +min_style cg +dump 1 all xyz 10 ${sname}.min.xyz +dump 1 all xyz 10 CH4fc.ang.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 CH4fc.ang.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 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 +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) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -17700.537 -17700.537 0 20676.282 6270.6707 -44647.489 0 0 0.18127198 0.18127198 + 10 -21374.056 -21374.056 0 21085.202 638.46362 -43097.722 0 0 0.0023036342 0.0023036342 + 20 -21382.062 -21382.062 0 20787.399 594.27299 -42763.734 0 0 -9.8378512e-06 -9.8378512e-06 + 30 -21382.062 -21382.062 0 20787.93 594.31778 -42764.31 0 0 2.1381045e-11 2.1381043e-11 + 31 -21382.062 -21382.062 0 20787.93 594.31778 -42764.31 0 0 -1.4550519e-11 -1.4550522e-11 +Loop time of 0.00126182 on 4 procs for 31 steps with 13 atoms + +100.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -17700.5365229223 -21382.0616609308 -21382.0616609308 + Force two-norm initial, final = 7581.6468 2.5515015e-07 + Force max component initial, final = 1528.8777 4.9866841e-08 + Final line search alpha, max atom move = 1 4.9866841e-08 + Iterations, force evaluations = 31 50 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1725e-05 | 0.00013408 | 0.00020852 | 0.0 | 10.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00041424 | 0.00049605 | 0.00057602 | 0.0 | 39.31 +Output | 0.00022846 | 0.00023914 | 0.00025421 | 0.0 | 18.95 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003925 | | | 31.11 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 9.75 ave 10 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 + +# Equilibrate at 300K +velocity all create 10.0 4928459 rot yes mom yes dist gaussian + +timestep 0.0005 + +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 CH4fc.ang.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 10.0 10000.0 0.1 + +run 400000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 31 -21381.704 -21382.062 0.35769721 20787.93 594.31778 -42764.31 0 30 1.3792864e-05 1.3792864e-05 + 40 -21381.705 -21382.057 0.35115443 20787.962 595.72188 -42765.74 0 29.451258 0.00013828423 0.00013828263 + 50 -21381.71 -21382.041 0.33090291 20788.213 597.04872 -42767.302 0 27.752767 0.00024976828 0.00024973923 + 60 -21381.716 -21382.019 0.30312489 20788.863 597.91794 -42768.799 0 25.42303 0.00031037192 0.00031024489 + 70 -21381.722 -21381.997 0.27436616 20789.963 598.20783 -42770.167 0 23.011041 0.00030837484 0.00030807607 + 80 -21381.73 -21381.978 0.24841685 20791.417 597.91968 -42771.314 0 20.834676 0.00024644105 0.00024596906 + 90 -21381.738 -21381.964 0.2260582 20792.993 597.17164 -42772.129 0 18.959461 0.00014069546 0.00014015544 + 100 -21381.748 -21381.955 0.20717199 20794.377 596.16546 -42772.497 0 17.375478 1.6691199e-05 1.6241281e-05 + 110 -21381.758 -21381.951 0.19287796 20795.241 595.13543 -42772.327 0 16.17664 -9.6751585e-05 -9.7012802e-05 + 120 -21381.768 -21381.953 0.18560535 20795.323 594.29285 -42771.569 0 15.566687 -0.00017436792 -0.00017448609 + 130 -21381.776 -21381.963 0.18703295 20794.495 593.77959 -42770.238 0 15.686419 -0.00020028726 -0.00020043627 + 140 -21381.783 -21381.979 0.19581214 20792.796 593.64072 -42768.416 0 16.422729 -0.00017148267 -0.00017185142 + 150 -21381.79 -21381.998 0.20723599 20790.432 593.82143 -42766.251 0 17.380845 -9.8037825e-05 -9.86997e-05 + 160 -21381.799 -21382.014 0.21540163 20787.737 594.18743 -42763.939 0 18.065696 -2.595759e-07 -1.1194502e-06 + 170 -21381.809 -21382.025 0.21635085 20785.106 594.56336 -42761.695 0 18.145307 9.6536385e-05 9.5681552e-05 + 180 -21381.821 -21382.031 0.20989612 20782.913 594.77946 -42759.723 0 17.603949 0.00016818438 0.00016751958 + 190 -21381.833 -21382.032 0.19894609 20781.443 594.71518 -42758.19 0 16.685573 0.00019724368 0.0001968356 + 200 -21381.844 -21382.031 0.18710646 20780.843 594.32951 -42757.203 0 15.692585 0.00017674321 0.00017652869 + 210 -21381.853 -21382.029 0.17647702 20781.1 593.67117 -42756.801 0 14.801096 0.00011140479 0.00011126097 + 220 -21381.86 -21382.027 0.16709976 20782.062 592.86727 -42756.956 0 14.014626 1.6259927e-05 1.6094606e-05 + 230 -21381.866 -21382.024 0.15804684 20783.472 592.09378 -42757.59 0 13.25536 -8.6912613e-05 -8.711448e-05 + 240 -21381.872 -21382.021 0.14893167 20785.032 591.53518 -42758.588 0 12.490872 -0.00017452086 -0.00017471607 + 250 -21381.877 -21382.018 0.14052968 20786.467 591.34242 -42759.828 0 11.786199 -0.00022641542 -0.0002265582 + 260 -21381.882 -21382.016 0.13411922 20787.578 591.59841 -42761.193 0 11.248555 -0.00023034877 -0.00023043396 + 270 -21381.886 -21382.016 0.1302613 20788.279 592.29812 -42762.593 0 10.924992 -0.00018467131 -0.00018473509 + 280 -21381.888 -21382.017 0.12814569 20788.603 593.34732 -42763.967 0 10.747556 -9.866802e-05 -9.8754299e-05 + 290 -21381.891 -21382.017 0.12608092 20788.684 594.5801 -42765.281 0 10.574384 9.5398417e-06 9.4137958e-06 + 300 -21381.892 -21382.015 0.1227202 20788.712 595.79174 -42766.519 0 10.292521 0.00011705079 0.00011690148 + 310 -21381.894 -21382.012 0.11802516 20788.878 596.78017 -42767.67 0 9.8987488 0.00020127145 0.0002011279 + 320 -21381.896 -21382.009 0.11323537 20789.318 597.38715 -42768.714 0 9.4970301 0.00024488448 0.00024476097 + 330 -21381.896 -21382.006 0.10995583 20790.074 597.53005 -42769.61 0 9.2219757 0.00023959412 0.00023947991 + 340 -21381.897 -21382.006 0.10915662 20791.077 597.21732 -42770.3 0 9.1549458 0.00018784551 0.00018771545 + 350 -21381.897 -21382.008 0.11084545 20792.156 596.54392 -42770.707 0 9.296588 0.0001021678 0.00010199856 + 360 -21381.896 -21382.011 0.11451553 20793.074 595.66814 -42770.753 0 9.6043964 2.2975433e-06 2.0721846e-06 + 370 -21381.895 -21382.015 0.11979498 20793.582 594.77517 -42770.372 0 10.047183 -8.9290229e-05 -8.959063e-05 + 380 -21381.894 -21382.021 0.12661302 20793.475 594.03592 -42769.532 0 10.619011 -0.00015245882 -0.00015286116 + 390 -21381.892 -21382.027 0.13472072 20792.649 593.57042 -42768.247 0 11.299003 -0.00017395111 -0.00017447783 + 400 -21381.89 -21382.033 0.14307486 20791.128 593.42385 -42766.585 0 11.999663 -0.00015034918 -0.00015098981 + 410 -21381.888 -21382.038 0.14979632 20789.071 593.56016 -42764.669 0 12.56339 -8.8761868e-05 -8.9451097e-05 + 420 -21381.887 -21382.04 0.15294953 20786.746 593.87447 -42762.661 0 12.827849 -5.0841723e-06 -5.7121778e-06 + 430 -21381.887 -21382.038 0.15165048 20784.482 594.2211 -42760.742 0 12.718898 7.9749652e-05 7.9290409e-05 + 440 -21381.887 -21382.033 0.14665257 20782.607 594.45082 -42759.091 0 12.299725 0.000144631 0.00014438801 + 450 -21381.886 -21382.026 0.13991918 20781.382 594.44883 -42757.857 0 11.734997 0.00017313704 0.00017306816 + 460 -21381.885 -21382.018 0.13348405 20780.959 594.1646 -42757.142 0 11.195283 0.00015730466 0.00015730018 + 470 -21381.882 -21382.01 0.1284587 20781.347 593.62672 -42756.984 0 10.773808 9.9512139e-05 9.9456873e-05 + 480 -21381.878 -21382.003 0.12490224 20782.419 592.93918 -42757.362 0 10.475529 1.2078036e-05 1.1913896e-05 + 490 -21381.875 -21381.998 0.12254527 20783.945 592.25963 -42758.202 0 10.277849 -8.5347789e-05 -8.5598484e-05 + 500 -21381.872 -21381.994 0.12165757 20785.635 591.76449 -42759.394 0 10.203398 -0.00017007943 -0.00017034159 + 510 -21381.87 -21381.993 0.12325114 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0.002648435 0.0015429054 + 399580 -20972.954 -21146.371 173.41698 20073.515 710.98003 -41930.866 0 14544.45 0.0089216041 0.0075196449 + 399590 -20978.185 -21138.443 160.25846 20016.073 752.73772 -41907.255 0 13440.848 0.012488371 0.011249133 + 399600 -20984.784 -21128.66 143.87627 19991.813 764.29459 -41884.768 0 12066.877 0.012755526 0.011860933 + 399610 -20990.028 -21124.266 134.23787 20000.444 742.64435 -41867.354 0 11258.506 0.010186358 0.0095100372 + 399620 -20992.948 -21127.032 134.0842 20035.522 693.87337 -41856.427 0 11245.618 0.0055249503 0.0048190437 + 399630 -20994.267 -21133.719 139.45256 20087.357 629.69704 -41850.774 0 11695.861 -0.0004691092 -0.0013805634 + 399640 -20995.812 -21138.651 142.83946 20144.201 564.54481 -41847.397 0 11979.92 -0.0069032071 -0.0079887105 + 399650 -20999.215 -21137.908 138.69318 20192.363 512.49977 -41842.772 0 11632.172 -0.012553231 -0.013587962 + 399660 -21004.154 -21133.367 129.21331 20216.823 483.70017 -41833.891 0 10837.097 -0.015953835 -0.016744875 + 399670 -21008.32 -21131.508 123.18853 20205.21 482.11036 -41818.829 0 10331.799 -0.015967332 -0.01658824 + 399680 -21010.093 -21136.342 126.24932 20154.97 506.00369 -41797.316 0 10588.508 -0.012464365 -0.013179972 + 399690 -21010.608 -21144.832 134.22424 20077.101 549.4116 -41771.344 0 11257.363 -0.006499702 -0.0074499679 + 399700 -21012.288 -21150.651 138.36217 19991.385 602.86142 -41744.896 0 11604.41 0.00018551382 -0.00086496943 + 399710 -21016.068 -21150.788 134.71919 19917.534 654.39249 -41722.714 0 11298.875 0.0059243886 0.00501584 + 399720 -21020.742 -21147.357 126.61554 19869.484 692.11204 -41708.954 0 10619.222 0.0096171982 0.0089600013 + 399730 -21024.467 -21144.361 119.89402 19854.416 707.448 -41706.225 0 10055.49 0.010767601 0.010265658 + 399740 -21026.362 -21143.836 117.47367 19873.848 697.39364 -41715.077 0 9852.4952 0.0092849775 0.0087435345 + 399750 -21026.956 -21144.554 117.59799 19924.34 665.0504 -41733.945 0 9862.9219 0.0053760246 0.004661507 + 399760 -21027.51 -21143.642 116.13187 19997.255 618.63789 -41759.535 0 9739.9586 -0.00036920243 -0.00124427 + 399770 -21028.886 -21139.541 110.65524 20078.691 569.36337 -41787.596 0 9280.6348 -0.0068587118 -0.0077803937 + 399780 -21030.905 -21133.71 102.80566 20151.322 528.80879 -41813.841 0 8622.2925 -0.01259563 -0.013468614 + 399790 -21032.751 -21129.421 96.670123 20198.719 506.59073 -41834.731 0 8107.7057 -0.016081843 -0.016904695 + 399800 -21033.923 -21128.848 94.925408 20210.461 508.61301 -41847.922 0 7961.3768 -0.0163559 -0.017187613 + 399810 -21034.683 -21131.332 96.648683 20185.301 535.83368 -41852.467 0 8105.9076 -0.013355271 -0.014227991 + 399820 -21035.724 -21134.155 98.431087 20131.078 583.70252 -41848.936 0 8255.3974 -0.0079082604 -0.0087772058 + 399830 -21037.539 -21134.804 97.265802 20061.973 642.6493 -41839.427 0 8157.6652 -0.0014058947 -0.0021704155 + 399840 -21039.921 -21133.188 93.26756 19994.327 699.69595 -41827.211 0 7822.3334 0.0046630498 0.0040793764 + 399850 -21041.91 -21132.133 90.223737 19942.594 741.17931 -41815.907 0 7567.0485 0.0091077619 0.0086697294 + 399860 -21042.423 -21135.213 92.790086 19916.896 756.27776 -41808.387 0 7782.2877 0.011184008 0.010730439 + 399870 -21041.18 -21143.393 102.21347 19922.243 740.2492 -41805.885 0 8572.6252 0.010519752 0.0098566344 + 399880 -21039.213 -21153.251 114.03808 19958.19 696.24925 -41807.69 0 9564.3529 0.0070707732 0.0061233515 + 399890 -21038.413 -21158.701 120.28756 20017.964 634.93915 -41811.604 0 10088.496 0.0013009626 0.00021034247 + 399900 -21039.94 -21156.021 116.08125 20087.679 571.26017 -41814.96 0 9735.7133 -0.0055631623 -0.0065274784 + 399910 -21042.645 -21148.268 105.62348 20148.137 519.18112 -41815.587 0 8858.6222 -0.011655203 -0.012360509 + 399920 -21043.715 -21143.374 99.659096 20181.34 487.5216 -41812.236 0 8358.3903 -0.015193912 -0.015829847 + 399930 -21041.585 -21146.502 104.91676 20179.026 479.21129 -41804.739 0 8799.3494 -0.015344538 -0.016272567 + 399940 -21037.753 -21155.246 117.4936 20146.305 492.73351 -41794.284 0 9854.167 -0.012511226 -0.013913732 + 399950 -21035.301 -21162.764 127.46331 20097.375 523.42956 -41783.569 0 10690.324 -0.007920726 -0.0096290248 + 399960 -21036.071 -21164.275 128.20462 20047.827 564.28373 -41776.386 0 10752.498 -0.0029341498 -0.0045792853 + 399970 -21039.381 -21160.328 120.94624 20009.444 606.93937 -41776.711 0 10143.739 0.0014410755 0.00014180535 + 399980 -21042.93 -21155.302 112.37205 19989.263 643.13932 -41787.705 0 9424.6232 0.004658125 0.0037231859 + 399990 -21044.568 -21153.713 109.14453 19991.061 666.14342 -41810.917 0 9153.9323 0.006455836 0.0056621127 + 400000 -21043.638 -21157.068 113.42986 20016.851 671.85236 -41845.771 0 9513.3421 0.0066309222 0.0056859717 + 400010 -21041.376 -21162.698 121.32202 20066.853 659.78669 -41889.337 0 10175.256 0.0049736374 0.0037314163 + 400020 -21040.196 -21165.258 125.06224 20137.475 633.82054 -41936.554 0 10488.948 0.0014809922 7.2452035e-05 + 400030 -21041.792 -21160.995 119.20258 20218.348 601.79828 -41981.141 0 9997.4987 -0.0032545532 -0.0045097775 + 400031 -21042.095 -21160.213 118.11848 20226.367 598.63504 -41985.215 0 9906.5759 -0.0037500974 -0.0049737916 +Loop time of 4.30972 on 4 procs for 400000 steps with 13 atoms + +Performance: 4.010 ns/day, 5.986 hours/ns, 92813.426 timesteps/s, 1.207 Matom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39869 | 0.89304 | 1.3121 | 35.8 | 20.72 +Neigh | 2.3399e-05 | 2.8723e-05 | 3.2164e-05 | 0.0 | 0.00 +Comm | 1.1475 | 1.5789 | 2.1334 | 29.7 | 36.64 +Output | 0.72994 | 0.75262 | 0.80805 | 3.7 | 17.46 +Modify | 0.46291 | 0.52524 | 0.5793 | 5.8 | 12.19 +Other | | 0.5598 | | | 12.99 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 40 max 1 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 25 +Dangerous builds = 0 + + +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 new file mode 100644 index 0000000000..0d5aad502c --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 @@ -0,0 +1,4166 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.bohr + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.bohr +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 +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 +dump 1 all xyz 10 CH4fc.bohr.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 CH4fc.bohr.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 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 +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) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -28.207572 -28.207572 0 32.949786 9.9929585 -71.150317 0 0 18367.433 18367.433 + 10 -33.485206 -33.485206 0 33.69146 2.6815589 -69.858225 0 0 8932.6658 8932.6658 + 20 -34.056077 -34.056077 0 33.69146 1.0302121 -68.777749 0 0 527.06631 527.06631 + 30 -34.074464 -34.074464 0 33.127689 0.94710482 -68.149258 0 0 -0.0020614612 -0.0020614612 + 33 -34.074464 -34.074464 0 33.127695 0.9471051 -68.149264 0 0 -0.0011914924 -0.0011914924 +Loop time of 0.00117173 on 4 procs for 33 steps with 13 atoms + +100.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -28.2075719657698 -34.0744640436516 -34.0744640436524 + Force two-norm initial, final = 6.4559548 9.9647483e-07 + Force max component initial, final = 1.2893022 2.0263238e-07 + Final line search alpha, max atom move = 1 2.0263238e-07 + Iterations, force evaluations = 33 40 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6832e-05 | 0.00010571 | 0.00014891 | 0.0 | 9.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00036242 | 0.00041713 | 0.0004799 | 0.0 | 35.60 +Output | 0.00025839 | 0.00026605 | 0.00027779 | 0.0 | 22.71 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003828 | | | 32.67 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 9.75 ave 10 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 + +# Equilibrate at 300K +velocity all create 10000.0 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 CH4fc.bohr.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 10000.0 10000.0 0.1 + +run 40000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 33 -33.504437 -34.074464 0.57002676 33.127695 0.9471051 -68.149264 0 30000 1397.5624 1397.5624 + 40 -33.50973 -34.054848 0.54511768 33.133353 1.0651748 -68.253375 0 28689.057 1958.7427 1957.8383 + 50 -33.529224 -33.985285 0.45606028 33.19718 1.187645 -68.370109 0 24002.046 2184.2878 2162.4063 + 60 -33.554154 -33.928678 0.37452418 33.33506 1.1699487 -68.433687 0 19710.874 1565.8019 1509.0485 + 70 -33.588356 -33.904193 0.31583728 33.447008 1.0565506 -68.407752 0 16622.234 574.11741 540.1246 + 80 -33.619322 -33.922545 0.30322251 33.358769 0.98439739 -68.265712 0 15958.33 279.07644 236.19581 + 90 -33.646159 -33.970005 0.32384556 33.076155 0.98755933 -68.03372 0 17043.703 841.06685 741.64296 + 100 -33.686896 -33.995314 0.30841799 32.80482 0.99480068 -67.794935 0 16231.764 1323.9556 1257.1519 + 110 -33.72732 -34.005845 0.27852585 32.675946 0.9544297 -67.636222 0 14658.567 1279.4219 1257.0243 + 120 -33.756331 -34.013563 0.25723183 32.706983 0.87850563 -67.599051 0 13537.882 790.40422 762.66151 + 130 -33.779016 -34.013892 0.23487592 32.849661 0.81407331 -67.677627 0 12361.31 156.90917 118.83253 + 140 -33.79986 -34.01025 0.21038991 33.01656 0.8059111 -67.832722 0 11072.633 -218.63205 -240.56813 + 150 -33.815712 -34.013514 0.19780276 33.126048 0.87466003 -68.014222 0 10410.183 -39.807669 -51.58316 + 160 -33.826213 -34.015608 0.18939509 33.166152 1.0040552 -68.185815 0 9967.6945 598.71197 580.83118 + 170 -33.835453 -34.00312 0.16766787 33.193183 1.1282773 -68.32458 0 8824.2103 1179.5055 1167.1441 + 180 -33.84251 -33.990983 0.14847259 33.251284 1.1650665 -68.407333 0 7813.9798 1232.8908 1227.9094 + 190 -33.844617 -33.997429 0.15281135 33.318497 1.0971917 -68.413117 0 8042.3249 777.25486 755.05919 + 200 -33.844246 -34.013373 0.16912751 33.333041 0.98886446 -68.335278 0 8901.0302 206.91878 156.53513 + 210 -33.846903 -34.021187 0.17428483 33.250144 0.91639009 -68.187722 0 9172.4549 -58.748992 -110.70916 + 220 -33.850545 -34.025362 0.17481737 33.072303 0.9057974 -68.003462 0 9200.4821 165.37375 121.20317 + 230 -33.853448 -34.027156 0.1737079 32.872411 0.9334203 -67.832987 0 9142.0921 639.53119 601.10661 + 240 -33.857545 -34.01937 0.16182471 32.756566 0.95477456 -67.73071 0 8516.6903 906.88206 886.01311 + 250 -33.858868 -34.011647 0.15277853 32.778856 0.93545808 -67.72596 0 8040.5976 730.60485 710.30401 + 260 -33.857546 -34.008206 0.15065971 32.915573 0.88421923 -67.807999 0 7929.0859 211.28412 177.85773 + 270 -33.858547 -34.002881 0.14433387 33.076976 0.85354704 -67.933404 0 7596.1627 -249.55014 -274.02185 + 280 -33.858486 -34.003545 0.14505846 33.157708 0.89554508 -68.056798 0 7634.2973 -143.39675 -163.32662 + 290 -33.85533 -34.009829 0.15449891 33.145122 1.0068496 -68.161801 0 8131.1397 536.49443 504.55994 + 300 -33.852564 -34.013627 0.16106259 33.127588 1.1126505 -68.253866 0 8476.5803 1184.3905 1148.6498 + 310 -33.849196 -34.021165 0.17196983 33.182196 1.1287315 -68.332093 0 9050.6188 1244.3916 1205.2072 + 320 -33.846798 -34.025529 0.17873097 33.295342 1.0524541 -68.373324 0 9406.4517 681.85063 651.63628 + 330 -33.844579 -34.01917 0.17459113 33.358936 0.96431989 -68.342426 0 9188.5756 64.572148 46.709389 + 340 -33.837604 -34.012223 0.17461882 33.2774 0.93312988 -68.222753 0 9190.0329 -12.354671 -50.087619 + 350 -33.830391 -34.004662 0.17427071 33.081343 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-33.463524 -33.61585 0.15232673 31.71198 1.0696422 -66.397472 0 8016.82 306.76783 208.48996 + 39660 -33.468841 -33.619811 0.15096931 31.890006 1.0240196 -66.533836 0 7945.3803 -251.1697 -367.7752 + 39670 -33.466703 -33.647819 0.18111583 32.035484 0.94819227 -66.631496 0 9531.9645 -790.93155 -980.14042 + 39680 -33.476693 -33.651097 0.1744043 32.107727 0.9000461 -66.65887 0 9178.7429 -1182.3135 -1354.958 + 39690 -33.493138 -33.633996 0.14085801 32.056069 0.92126499 -66.61133 0 7413.2313 -1079.0979 -1185.0875 + 39700 -33.499109 -33.629762 0.13065257 31.888817 0.99117815 -66.509757 0 6876.1281 -437.80957 -544.33596 + 39710 -33.505309 -33.619788 0.11447895 31.738561 1.0411205 -66.399469 0 6024.9248 67.571382 -26.951016 + 39720 -33.512504 -33.610141 0.097636632 31.707589 1.0113931 -66.329123 0 5138.5289 -27.660144 -94.782281 + 39730 -33.515663 -33.615266 0.099603709 31.794007 0.90611805 -66.315391 0 5242.0544 -646.88762 -709.54851 + 39740 -33.51782 -33.628419 0.11059904 31.92078 0.78660215 -66.335801 0 5820.7287 -1413.4345 -1473.5214 + 39750 -33.51869 -33.651845 0.13315579 31.978589 0.72939563 -66.35983 0 7007.8702 -1731.3869 -1795.559 + 39760 -33.515478 -33.687201 0.1717229 31.912771 0.77849782 -66.37847 0 9037.6228 -1233.4013 -1327.9777 + 39770 -33.516462 -33.7028 0.18633767 31.789003 0.91082928 -66.402632 0 9806.7855 -304.87927 -396.14545 + 39780 -33.520919 -33.69251 0.17159135 31.714514 1.040623 -66.447647 0 9030.6994 381.60752 317.36821 + 39790 -33.518086 -33.685325 0.16723948 31.752259 1.0820153 -66.519599 0 8801.6648 471.81467 381.53403 + 39800 -33.512483 -33.679431 0.16694733 31.906578 1.0171817 -66.603191 0 8786.2892 -127.36572 -257.7019 + 39810 -33.518089 -33.648247 0.13015851 32.092195 0.92115573 -66.661598 0 6850.1261 -1070.4601 -1155.0875 + 39820 -33.52073 -33.621506 0.1007758 32.142842 0.89173896 -66.656087 0 5303.7404 -1439.8253 -1500.4709 + 39830 -33.516121 -33.608621 0.092499369 32.019125 0.93977221 -66.567517 0 4868.1593 -1045.0645 -1127.3811 + 39840 -33.509806 -33.607611 0.097805268 31.82523 0.99149751 -66.424338 0 5147.404 -449.68704 -557.45809 + 39850 -33.506763 -33.610322 0.10355973 31.683651 0.99072419 -66.284697 0 5450.2561 -160.56088 -257.78188 + 39860 -33.504826 -33.608783 0.10395756 31.643784 0.93042274 -66.18299 0 5471.1938 -371.20934 -437.01775 + 39870 -33.500283 -33.600809 0.10052545 31.673327 0.853105 -66.127241 0 5290.5647 -834.85703 -875.2176 + 39880 -33.48391 -33.612886 0.12897594 31.700091 0.80396314 -66.11694 0 6787.8888 -1043.2537 -1127.6998 + 39890 -33.450757 -33.651673 0.20091592 31.706174 0.79288462 -66.150731 0 10574.026 -894.51677 -1092.0428 + 39900 -33.430055 -33.65324 0.22318516 31.74738 0.82653352 -66.227153 0 11746.036 -756.03966 -920.72883 + 39910 -33.42231 -33.628168 0.20585862 31.794473 0.9056705 -66.328312 0 10834.156 -537.27216 -579.38661 + 39920 -33.389346 -33.638918 0.24957181 31.781867 1.0066688 -66.427453 0 13134.742 49.67494 -51.925838 + 39930 -33.348325 -33.640749 0.29242445 31.785597 1.0847117 -66.511058 0 15390.038 484.38664 283.33448 + 39940 -33.328869 -33.599419 0.2705503 31.866773 1.0954422 -66.561634 0 14238.821 241.70885 71.717684 + 39950 -33.327411 -33.543525 0.2161145 31.952898 1.0598149 -66.556239 0 11373.913 -311.63556 -370.71071 + 39960 -33.313276 -33.539497 0.22622091 31.921333 1.0171953 -66.478026 0 11905.805 -445.7223 -520.39761 + 39970 -33.282718 -33.579897 0.29717885 31.786848 0.97096417 -66.337709 0 15640.258 -186.94302 -392.27366 + 39980 -33.274129 -33.577125 0.30299598 31.685958 0.91825954 -66.181343 0 15946.408 -201.62095 -387.01302 + 39990 -33.287889 -33.530407 0.24251791 31.660624 0.8630359 -66.054066 0 12763.501 -572.24543 -612.16813 + 40000 -33.285928 -33.515824 0.2298957 31.645414 0.81074988 -65.971988 0 12099.206 -822.01843 -858.46216 + 40010 -33.259532 -33.545873 0.28634159 31.623783 0.77207447 -65.941731 0 15069.903 -832.04913 -1048.154 + 40020 -33.248441 -33.543149 0.29470755 31.656686 0.77193804 -65.971773 0 15510.196 -936.89798 -1227.7496 + 40030 -33.268445 -33.490795 0.22234993 31.719947 0.83462798 -66.04537 0 11702.079 -1051.3962 -1208.9747 + 40033 -33.274204 -33.480221 0.20601702 31.724083 0.86713946 -66.071443 0 10842.492 -970.82144 -1093.516 +Loop time of 0.506235 on 4 procs for 40000 steps with 13 atoms + +Performance: 6826864.915 fs/day, 0.000 hours/fs, 79014.640 timesteps/s, 1.027 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 | 0.015393 | 0.091741 | 0.17888 | 20.4 | 18.12 +Neigh | 0.0001348 | 0.00016869 | 0.00018879 | 0.0 | 0.03 +Comm | 0.1265 | 0.2131 | 0.29022 | 13.7 | 42.09 +Output | 0.07791 | 0.080719 | 0.086298 | 1.2 | 15.95 +Modify | 0.054215 | 0.058849 | 0.064783 | 1.6 | 11.62 +Other | | 0.06166 | | | 12.18 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 37 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 163 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 new file mode 100644 index 0000000000..4733df9ed0 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.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 ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 limit/eradius pressure/evirials +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 +timestep 0.0001 + +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 + +run 0 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +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 = 3 3 3 + 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) = 4.387 | 4.387 | 4.387 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -17700.537 -17700.537 0 20676.282 6270.6707 -44647.489 0 0 0.21737096 0.21737096 +Loop time of 2.41775e-06 on 4 procs for 0 steps with 13 atoms + +113.7% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.418e-06 | | |100.00 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 152.75 ave 153 max 152 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 33 max 6 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 new file mode 100644 index 0000000000..f84047a9c3 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 @@ -0,0 +1,99 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.bohr + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.bohr +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 limit/eradius pressure/evirials +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 + +run 0 + +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 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +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) = 4.388 | 4.388 | 4.388 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -28.207572 -28.207572 0 32.949786 9.9929585 -71.150317 0 0 22025.158 22025.158 +Loop time of 2.353e-06 on 4 procs for 0 steps with 13 atoms + +53.1% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.353e-06 | | |100.00 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 152.75 ave 153 max 152 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/stressprofile/in.flat b/examples/PACKAGES/stressprofile/in.flat index 8b484a423f..a0aea07d83 100644 --- a/examples/PACKAGES/stressprofile/in.flat +++ b/examples/PACKAGES/stressprofile/in.flat @@ -32,7 +32,7 @@ fix 1 all nvt temp 0.7 0.7 0.2 #dump_modify 3 pad 3 fix 2 all recenter NULL NULL 15 units lattice -compute p1 all stress/cartesian z 0.5 +compute p1 all stress/cartesian z 0.5 NULL 0 fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector thermo 50 diff --git a/examples/meam/in.meam b/examples/meam/in.meam index b4463be365..03b4a268ef 100644 --- a/examples/meam/in.meam +++ b/examples/meam/in.meam @@ -1,30 +1,30 @@ # Test of MEAM potential for SiC system -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic +atom_style atomic -read_data data.meam +read_data data.meam -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C -neighbor 0.3 bin -neigh_modify delay 10 +neighbor 0.3 bin +neigh_modify delay 10 -fix 1 all nve -thermo 10 -timestep 0.001 +fix 1 all nve +thermo 10 +timestep 0.001 -#dump 1 all atom 50 dump.meam +#dump 1 all atom 50 dump.meam -#dump 2 all image 10 image.*.jpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C +#dump 2 all image 10 image.*.jpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C -#dump 3 all movie 10 movie.mpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C +#dump 3 all movie 10 movie.mpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C -run 100 +run 100 diff --git a/examples/multi/in.granular b/examples/multi/in.granular index 468d0dcbf1..6abbd8da3b 100644 --- a/examples/multi/in.granular +++ b/examples/multi/in.granular @@ -1,4 +1,4 @@ -# Big colloid particles and small LJ particles +# Binary granular system units lj atom_style sphere diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1 similarity index 87% rename from examples/reaxff/RDX/log.30Nov23.RDX.g++.1 rename to examples/reaxff/RDX/log.1Feb25.RDX.g++.1 index 7d2214a6c8..5f6e1bdbf4 100644 --- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1 +++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (21 Nov 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -13,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 105 atoms - read_data CPU = 0.001 seconds + read_data CPU = 0.012 seconds pair_style reaxff lmp_control pair_coeff * * ffield.reax.rdx H C O N @@ -70,7 +69,7 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) @@ -111,20 +110,20 @@ Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes 2800 481.73908 -10082.193 0 -9932.852 -27.838881 2900 487.56555 -10082.752 0 -9931.6045 1772.2131 3000 510.30601 -10091.368 0 -9933.1706 1273.0501 -Loop time of 5.35022 on 1 procs for 3000 steps with 105 atoms +Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms -Performance: 12.112 ns/day, 1.982 hours/ns, 560.725 timesteps/s, 58.876 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 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 | 4.7927 | 4.7927 | 4.7927 | 0.0 | 89.58 -Neigh | 0.15169 | 0.15169 | 0.15169 | 0.0 | 2.84 -Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.21 -Output | 0.00080628 | 0.00080628 | 0.00080628 | 0.0 | 0.02 -Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 7.30 -Other | | 0.003436 | | | 0.06 +Pair | 3.323 | 3.323 | 3.323 | 0.0 | 89.02 +Neigh | 0.098934 | 0.098934 | 0.098934 | 0.0 | 2.65 +Comm | 0.0060071 | 0.0060071 | 0.0060071 | 0.0 | 0.16 +Output | 0.00048946 | 0.00048946 | 0.00048946 | 0.0 | 0.01 +Modify | 0.30295 | 0.30295 | 0.30295 | 0.0 | 8.12 +Other | | 0.001559 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -137,4 +136,4 @@ Total # of neighbors = 3065 Ave neighs/atom = 29.190476 Neighbor list builds = 300 Dangerous builds not checked -Total wall time: 0:00:05 +Total wall time: 0:00:03 diff --git a/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 new file mode 100644 index 0000000000..82ed038805 --- /dev/null +++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 @@ -0,0 +1,139 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# REAX potential for high energy CHON systems +# ..... + +units real + +atom_style charge +read_data data.RDX +Reading data file ... + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff lmp_control +pair_coeff * * ffield.reax.rdx H C O N +Reading potential file ffield.reax.rdx with DATE: 2010-02-19 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 +thermo 100 +#dump 1 all atom 30 dump.reax.rdx + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -10197.932 0 -10197.932 38.347492 + 100 47.478568 -10176.425 0 -10161.706 633.00869 + 200 166.95267 -10181.513 0 -10129.757 -27.201454 + 300 142.53607 -10148.039 0 -10103.852 5120.6542 + 400 322.68532 -10178.868 0 -10078.834 2342.957 + 500 193.81485 -10117.984 0 -10057.901 8412.6921 + 600 300.27212 -10134.473 0 -10041.388 -2801.7705 + 700 272.6339 -10110.146 0 -10025.628 10749.262 + 800 339.99701 -10114.123 0 -10008.723 5123.3071 + 900 231.65605 -10068.587 0 -9996.7728 5306.5428 + 1000 329.93457 -10088.778 0 -9986.4964 3190.7822 + 1100 376.61097 -10092.399 0 -9975.6475 2921.8154 + 1200 361.98407 -10076.598 0 -9964.3813 3613.8142 + 1300 358.66787 -10069.369 0 -9958.1801 4341.836 + 1400 470.15712 -10098.554 0 -9952.8032 -146.37541 + 1500 509.64688 -10106.577 0 -9948.5846 2355.8342 + 1600 417.94216 -10075.288 0 -9945.7246 1758.8486 + 1700 453.28944 -10084.351 0 -9943.8294 -570.98573 + 1800 472.90567 -10087.824 0 -9941.2211 1541.9022 + 1900 507.19643 -10096.443 0 -9939.2104 -441.97035 + 2000 443.66882 -10076.87 0 -9939.3312 -131.88097 + 2100 485.44927 -10088.414 0 -9937.9225 -632.00796 + 2200 507.55973 -10095.16 0 -9937.8139 1222.9997 + 2300 496.62243 -10089.722 0 -9935.7672 42.209939 + 2400 455.56537 -10077.338 0 -9936.1111 1335.7712 + 2500 512.89536 -10094.239 0 -9935.2396 -593.65834 + 2600 440.18205 -10070.5 0 -9934.0422 613.18152 + 2700 501.65067 -10088.403 0 -9932.8889 430.74811 + 2800 485.3846 -10083.269 0 -9932.7982 715.15642 + 2900 489.47747 -10083.355 0 -9931.6151 1845.1781 + 3000 501.34719 -10088.58 0 -9933.1605 2209.09 +Loop time of 1.90582 on 4 procs for 3000 steps with 105 atoms + +Performance: 34.001 ns/day, 0.706 hours/ns, 1574.129 timesteps/s, 165.284 katom-step/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3982 | 1.4628 | 1.4959 | 3.2 | 76.75 +Neigh | 0.048259 | 0.056611 | 0.066179 | 2.7 | 2.97 +Comm | 0.059452 | 0.092743 | 0.15695 | 12.5 | 4.87 +Output | 0.00028355 | 0.00033432 | 0.00048015 | 0.0 | 0.02 +Modify | 0.28239 | 0.29189 | 0.30051 | 1.2 | 15.32 +Other | | 0.001446 | | | 0.08 + +Nlocal: 26.25 ave 46 max 8 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 399.5 ave 512 max 288 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1011.75 ave 1820 max 420 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 4047 +Ave neighs/atom = 38.542857 +Neighbor list builds = 300 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 b/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 deleted file mode 100644 index 37481acd1b..0000000000 --- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (21 Nov 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# REAX potential for high energy CHON systems -# ..... - -units real - -atom_style charge -read_data data.RDX -Reading data file ... - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 105 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff lmp_control -pair_coeff * * ffield.reax.rdx H C O N -Reading potential file ffield.reax.rdx with DATE: 2010-02-19 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 -thermo 100 -#dump 1 all atom 30 dump.reax.rdx - -run 3000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: doi:10.1016/j.parco.2011.08.005 - -@Article{Aktulga12, - author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, - title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - number = {4--5}, - pages = {245--259} -} - -- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 - -@Article{Aktulga12, - author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, - title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update: every = 10 steps, delay = 0 steps, check = no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -10197.932 0 -10197.932 38.347492 - 100 47.47852 -10176.425 0 -10161.706 632.97359 - 200 166.95287 -10181.513 0 -10129.757 -27.146803 - 300 142.53582 -10148.039 0 -10103.852 5120.6397 - 400 322.68523 -10178.868 0 -10078.834 2342.7187 - 500 193.81484 -10117.984 0 -10057.901 8412.4559 - 600 300.27165 -10134.473 0 -10041.388 -2801.9143 - 700 272.63408 -10110.146 0 -10025.629 10749.2 - 800 339.99669 -10114.123 0 -10008.723 5123.2489 - 900 231.65632 -10068.587 0 -9996.7729 5306.0392 - 1000 329.93324 -10088.777 0 -9986.4967 3190.4707 - 1100 376.60924 -10092.398 0 -9975.6478 2920.8475 - 1200 361.98231 -10076.598 0 -9964.3816 3612.0573 - 1300 358.6599 -10069.366 0 -9958.1803 4341.9871 - 1400 470.14856 -10098.552 0 -9952.8036 -146.9069 - 1500 509.6454 -10106.577 0 -9948.5847 2355.4022 - 1600 417.9276 -10075.284 0 -9945.7249 1749.565 - 1700 453.25817 -10084.343 0 -9943.8306 -570.48011 - 1800 472.9517 -10087.84 0 -9941.2226 1532.6424 - 1900 507.14171 -10096.428 0 -9939.212 -404.84948 - 2000 443.62843 -10076.86 0 -9939.3329 -132.17302 - 2100 485.441 -10088.414 0 -9937.925 -609.75758 - 2200 507.23914 -10095.067 0 -9937.8209 1288.5372 - 2300 499.64956 -10090.665 0 -9935.7719 149.06622 - 2400 457.97848 -10078.107 0 -9936.1317 2065.2075 - 2500 510.58254 -10093.537 0 -9935.2543 -559.75965 - 2600 440.97503 -10070.865 0 -9934.1605 1164.1078 - 2700 500.4945 -10088.165 0 -9933.0096 1051.9016 - 2800 485.77814 -10083.543 0 -9932.9498 294.64404 - 2900 487.73983 -10082.939 0 -9931.7373 2208.263 - 3000 504.69717 -10089.803 0 -9933.3447 1723.6386 -Loop time of 2.81192 on 4 procs for 3000 steps with 105 atoms - -Performance: 23.045 ns/day, 1.041 hours/ns, 1066.887 timesteps/s, 112.023 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 | 2.0513 | 2.1567 | 2.2232 | 4.3 | 76.70 -Neigh | 0.072125 | 0.087048 | 0.10214 | 3.7 | 3.10 -Comm | 0.086792 | 0.15326 | 0.25749 | 16.2 | 5.45 -Output | 0.00058533 | 0.00064027 | 0.00080207 | 0.0 | 0.02 -Modify | 0.39587 | 0.41124 | 0.42647 | 1.7 | 14.62 -Other | | 0.003062 | | | 0.11 - -Nlocal: 26.25 ave 46 max 8 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 399.5 ave 512 max 288 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 1011.25 ave 1819 max 420 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 4045 -Ave neighs/atom = 38.52381 -Neighbor list builds = 300 -Dangerous builds not checked -Total wall time: 0:00:02 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 new file mode 100644 index 0000000000..d626785d63 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 @@ -0,0 +1,144 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.000 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79932 0 168.88397 12 + 10 1288.6114 -1989.6644 -1912.8422 -19456.349 -2734.6769 -15.607218 0.20177961 0 54.629555 3.1252297 -77.7067 0 14.933901 -5.810854 843.92074 -180.43322 0 107.75935 8 + 20 538.95852 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.9078343 0.077926704 0 81.610044 0.22951937 -57.557105 0 30.331203 -10.178049 878.99016 -159.69263 0 89.316862 7 + 30 463.09515 -1933.5765 -1905.9685 -33255.499 -2749.8591 -8.0154635 0.02762867 0 81.627413 0.1197239 -50.262272 0 20.82032 -9.632703 851.88721 -149.49497 0 79.205707 8 + 40 885.49689 -1958.9125 -1906.1226 -4814.6325 -2795.644 9.1505916 0.13747481 0 70.948074 0.24360544 -57.862695 0 19.076518 -11.14121 873.73893 -159.9939 0 92.434061 11 + 50 861.16008 -1954.4602 -1903.1211 -1896.648 -2784.8451 3.8269988 0.1579331 0 79.851597 3.349208 -78.066133 0 32.628942 -7.9565363 872.8186 -190.98572 0 114.76001 10 + 60 1167.7831 -1971.8435 -1902.2247 -3482.927 -2705.8639 -17.121541 0.22749081 0 44.507721 7.8559737 -74.789039 0 16.2565 -4.6046718 835.8307 -188.33687 0 114.19412 10 + 70 1439.9897 -1989.3024 -1903.4557 23845.83 -2890.7894 31.958658 0.26671716 0 85.758318 3.1804201 -71.002959 0 24.35723 -10.31128 905.86819 -175.38505 0 106.79678 10 + 80 502.39931 -1930.7551 -1900.804 -20356.375 -2703.8109 -18.66274 0.1128617 0 99.80351 2.0329611 -76.171312 0 19.236815 -6.2786426 826.47424 -166.03148 0 92.539616 9 + 90 749.08601 -1946.984 -1902.3264 17798.716 -2863.7585 42.068606 0.24338046 0 96.181674 0.96183581 -69.955564 0 24.615514 -11.582742 903.68878 -190.13822 0 120.69121 11 + 100 1109.6946 -1968.588 -1902.4322 -4490.4001 -2755.899 -7.1224954 0.21757676 0 61.805955 7.0825894 -75.645488 0 20.115437 -6.2372635 863.56481 -198.56946 0 122.09935 10 +Loop time of 0.0692709 on 1 procs for 100 steps with 21 atoms + +Performance: 124.728 ns/day, 0.192 hours/ns, 1443.607 timesteps/s, 30.316 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 | 0.060491 | 0.060491 | 0.060491 | 0.0 | 87.33 +Neigh | 0.0031331 | 0.0031331 | 0.0031331 | 0.0 | 4.52 +Comm | 0.00016256 | 0.00016256 | 0.00016256 | 0.0 | 0.23 +Output | 0.00014098 | 0.00014098 | 0.00014098 | 0.0 | 0.20 +Modify | 0.0052841 | 0.0052841 | 0.0052841 | 0.0 | 7.63 +Other | | 5.873e-05 | | | 0.08 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1306 ave 1306 max 1306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 new file mode 100644 index 0000000000..4bb95ded87 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 @@ -0,0 +1,144 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79963 0 168.88428 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 + 20 538.95831 -1942.7037 -1910.5731 -10725.628 -2803.7395 7.9078316 0.077926725 0 81.610046 0.22951948 -57.55711 0 30.331206 -10.178049 878.99011 -159.68964 0 89.313879 6 + 30 463.09528 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.015479 0.027628772 0 81.627413 0.11972402 -50.262283 0 20.82031 -9.6327014 851.88714 -149.49498 0 79.205717 8 + 40 885.49492 -1958.9125 -1906.1227 -4814.6646 -2795.6439 9.1506063 0.13747482 0 70.948055 0.2436053 -57.862686 0 19.076515 -11.141211 873.73888 -159.99391 0 92.434067 11 + 50 861.15982 -1954.4602 -1903.1212 -1896.7209 -2784.845 3.8269674 0.15793308 0 79.851587 3.3492059 -78.06613 0 32.628933 -7.9565341 872.81849 -190.9857 0 114.75999 10 + 60 1167.7827 -1971.8436 -1902.2248 -3482.8501 -2705.8641 -17.121497 0.22749093 0 44.507698 7.8559911 -74.78902 0 16.256511 -4.6046743 835.83081 -188.33692 0 114.19416 10 + 70 1439.9904 -1989.3026 -1903.4558 23846.02 -2890.7894 31.95863 0.26671716 0 85.758232 3.1804311 -71.002978 0 24.357223 -10.311272 905.86809 -175.38506 0 106.79678 10 + 80 502.39774 -1930.7552 -1900.8041 -20356.27 -2703.8119 -18.66246 0.11286127 0 99.803504 2.0329528 -76.171312 0 19.236983 -6.278675 826.47474 -166.03143 0 92.539573 9 + 90 749.07673 -1946.984 -1902.3269 17798.497 -2863.7581 42.06868 0.24338043 0 96.181508 0.9618341 -69.955454 0 24.615416 -11.582759 903.68853 -190.13817 0 120.69116 11 + 100 1109.6909 -1968.5881 -1902.4325 -4490.3603 -2755.8994 -7.1223998 0.21757662 0 61.805909 7.0826145 -75.645472 0 20.115466 -6.2372802 863.565 -198.56948 0 122.09938 10 +Loop time of 0.0643048 on 4 procs for 100 steps with 21 atoms + +Performance: 134.360 ns/day, 0.179 hours/ns, 1555.095 timesteps/s, 32.657 katom-step/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.023311 | 0.03235 | 0.044316 | 4.2 | 50.31 +Neigh | 0.0013612 | 0.0019412 | 0.002633 | 1.0 | 3.02 +Comm | 0.0010934 | 0.013057 | 0.022095 | 6.7 | 20.31 +Output | 0.00014529 | 0.00015387 | 0.00016787 | 0.0 | 0.24 +Modify | 0.016042 | 0.016754 | 0.017353 | 0.4 | 26.05 +Other | | 4.816e-05 | | | 0.07 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 326.5 ave 927 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 new file mode 100644 index 0000000000..dcafda62b7 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.000 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79947 0 168.88412 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629555 3.1252295 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43321 0 107.75934 8 + 20 538.95838 -1942.7037 -1910.5731 -10725.629 -2803.7395 7.9078326 0.07792674 0 81.610044 0.22951951 -57.557111 0 30.331206 -10.178049 878.99011 -159.6897 0 89.31394 6.5 + 30 463.09527 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.0154824 0.027628758 0 81.627415 0.11972401 -50.262282 0 20.82031 -9.6327011 851.88713 -149.49499 0 79.205722 8 + 40 885.49524 -1958.9125 -1906.1227 -4814.6579 -2795.6439 9.1505958 0.13747478 0 70.948066 0.24360531 -57.862686 0 19.076518 -11.141211 873.73887 -159.9939 0 92.434064 11 + 50 861.1608 -1954.4602 -1903.121 -1896.6931 -2784.8449 3.8269759 0.15793298 0 79.851634 3.349206 -78.06613 0 32.628956 -7.9565349 872.81845 -190.98568 0 114.75998 10 + 60 1167.7834 -1971.8435 -1902.2247 -3482.8529 -2705.8639 -17.121541 0.2274908 0 44.507704 7.8559998 -74.789016 0 16.256511 -4.60467 835.83072 -188.33689 0 114.19413 10 + 70 1439.9911 -1989.3024 -1903.4556 23845.704 -2890.7894 31.958692 0.2667172 0 85.758357 3.1804062 -71.002958 0 24.3572 -10.311286 905.86808 -175.385 0 106.79674 10 + 80 502.3988 -1930.755 -1900.8039 -20356.389 -2703.8108 -18.662751 0.11286169 0 99.803574 2.032954 -76.171326 0 19.236814 -6.2786428 826.47419 -166.03149 0 92.539626 9 + 90 749.08532 -1946.9839 -1902.3263 17798.667 -2863.7584 42.06871 0.24338047 0 96.181692 0.96182992 -69.955524 0 24.615455 -11.582756 903.68873 -190.13825 0 120.69125 11 + 100 1109.6964 -1968.5879 -1902.432 -4490.4599 -2755.8982 -7.1227208 0.21757669 0 61.806042 7.082597 -75.645484 0 20.115271 -6.2372452 863.56435 -198.56945 0 122.09933 10.5 +Loop time of 0.0666662 on 1 procs for 100 steps with 21 atoms + +Performance: 129.601 ns/day, 0.185 hours/ns, 1500.011 timesteps/s, 31.500 katom-step/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.060081 | 0.060081 | 0.060081 | 0.0 | 90.12 +Neigh | 0.0029204 | 0.0029204 | 0.0029204 | 0.0 | 4.38 +Comm | 0.000161 | 0.000161 | 0.000161 | 0.0 | 0.24 +Output | 0.00014497 | 0.00014497 | 0.00014497 | 0.0 | 0.22 +Modify | 0.0033107 | 0.0033107 | 0.0033107 | 0.0 | 4.97 +Other | | 4.861e-05 | | | 0.07 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 new file mode 100644 index 0000000000..7fb57bc4b0 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.182 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79916 0 168.88381 12.5 + 10 1288.6116 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.60722 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8 + 20 538.95827 -1942.7037 -1910.5731 -10725.675 -2803.7395 7.9078297 0.077926636 0 81.610054 0.22951925 -57.557099 0 30.331205 -10.178049 878.99014 -159.69256 0 89.316794 7 + 30 463.09513 -1933.5765 -1905.9686 -33255.526 -2749.8591 -8.0154533 0.027628873 0 81.62739 0.11972403 -50.262284 0 20.820312 -9.6327039 851.88722 -149.49494 0 79.205672 8 + 40 885.49116 -1958.9126 -1906.123 -4814.6959 -2795.6441 9.1506835 0.13747507 0 70.947963 0.24360514 -57.862673 0 19.076493 -11.141218 873.73898 -159.99394 0 92.434099 11 + 50 861.1691 -1954.4598 -1903.1202 -1896.8779 -2784.8448 3.8270203 0.1579326 0 79.851903 3.3492208 -78.066129 0 32.629013 -7.9565355 872.81826 -190.98566 0 114.75994 10 + 60 1167.7861 -1971.8427 -1902.2238 -3482.6559 -2705.8627 -17.121772 0.22749069 0 44.507644 7.8561147 -74.788923 0 16.256476 -4.6046327 835.83036 -188.33691 0 114.19412 10 + 70 1440.0001 -1989.3024 -1903.4551 23845.322 -2890.7895 31.958913 0.26671723 0 85.758826 3.1803176 -71.002871 0 24.357078 -10.311326 905.8676 -175.38455 0 106.79634 10 + 80 502.39424 -1930.7541 -1900.8033 -20356.365 -2703.8112 -18.662536 0.11285996 0 99.804396 2.032884 -76.171335 0 19.237003 -6.2786875 826.47433 -166.03121 0 92.539366 9 + 90 749.08858 -1946.9836 -1902.3258 17798.514 -2863.7575 42.068829 0.24338073 0 96.181699 0.9618465 -69.955421 0 24.615236 -11.582776 903.6881 -190.13852 0 120.69151 11 + 100 1109.7005 -1968.5871 -1902.431 -4490.1423 -2755.8949 -7.1235131 0.21757701 0 61.80622 7.0827961 -75.645322 0 20.114715 -6.2371564 863.56266 -198.56982 0 122.09964 10.5 +Loop time of 0.0666879 on 4 procs for 100 steps with 21 atoms + +Performance: 129.559 ns/day, 0.185 hours/ns, 1499.522 timesteps/s, 31.490 katom-step/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.023807 | 0.033573 | 0.04688 | 4.6 | 50.34 +Neigh | 0.0013829 | 0.001879 | 0.0024761 | 0.9 | 2.82 +Comm | 0.0015767 | 0.014898 | 0.024673 | 6.9 | 22.34 +Output | 0.00015887 | 0.00016828 | 0.00018839 | 0.0 | 0.25 +Modify | 0.015511 | 0.01612 | 0.016628 | 0.3 | 24.17 +Other | | 4.966e-05 | | | 0.07 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.904762 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 new file mode 100644 index 0000000000..7c6b75b7df --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 141.8 | 141.8 | 141.8 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7813 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6412 0 6391.0292 31 + 5 0.61603967 -44761.698 -44760.994 8934.6348 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.191 0 6388.6671 9 + 10 2.3525554 -44763.227 -44760.541 12288.592 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9738 0 6381.7115 10 + 15 4.9013248 -44766.36 -44760.764 17716.966 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2495 0 6370.4158 11 + 20 7.8294647 -44769.686 -44760.747 25205.601 -61089.006 490.21315 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.498 0 6355.2493 10 + 25 10.697903 -44772.904 -44760.691 34232.795 -61069.308 490.25888 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3636 0 6336.8444 8 +Loop time of 1.38877 on 1 procs for 25 steps with 384 atoms + +Performance: 0.097 ns/day, 246.892 hours/ns, 18.002 timesteps/s, 6.913 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 | 0.84541 | 0.84541 | 0.84541 | 0.0 | 60.87 +Neigh | 0.18596 | 0.18596 | 0.18596 | 0.0 | 13.39 +Comm | 0.00085484 | 0.00085484 | 0.00085484 | 0.0 | 0.06 +Output | 0.00015065 | 0.00015065 | 0.00015065 | 0.0 | 0.01 +Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 25.66 +Other | | 0.0001081 | | | 0.01 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 336304 ave 336304 max 336304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 new file mode 100644 index 0000000000..6ff000dcb2 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 95.02 | 95.02 | 95.02 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7867 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 31 + 5 0.61603966 -44761.698 -44760.994 8934.6345 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 + 10 2.3525551 -44763.227 -44760.541 12288.585 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139 10 + 15 4.9013353 -44766.36 -44760.764 17716.927 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2618 0 6370.428 9 + 20 7.8294728 -44769.686 -44760.747 25205.533 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.5246 0 6355.2758 9 + 25 10.697909 -44772.904 -44760.691 34232.903 -61069.308 490.25887 4.7163736 0 1570.7397 20.181346 -251.91376 -1582.3261 253.82253 -653.53184 18791.975 -8684.3314 0 6336.8122 9 +Loop time of 0.788795 on 4 procs for 25 steps with 384 atoms + +Performance: 0.171 ns/day, 140.230 hours/ns, 31.694 timesteps/s, 12.170 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 | 0.56139 | 0.56526 | 0.56947 | 0.5 | 71.66 +Neigh | 0.10336 | 0.10367 | 0.10413 | 0.1 | 13.14 +Comm | 0.0032435 | 0.0074406 | 0.011341 | 4.5 | 0.94 +Output | 0.00018108 | 0.0012272 | 0.0015806 | 1.7 | 0.16 +Modify | 0.11024 | 0.11106 | 0.11251 | 0.3 | 14.08 +Other | | 0.0001416 | | | 0.02 + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 84076 ave 84076 max 84076 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 new file mode 100644 index 0000000000..9e94a24e48 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 @@ -0,0 +1,159 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +compute bonds all reaxff/atom bonds yes +variable nqeq equal f_2 + +# dumps out the local bond information +dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3] + +# dumps out the peratom bond information +dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*] + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 148.7 | 148.7 | 148.7 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7886 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6392 0 6391.0272 31.5 + 5 0.61603945 -44761.698 -44760.994 8934.6263 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1931 0 6388.6691 10.5 + 10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9689 0 6381.7066 8.5 + 15 4.9013324 -44766.36 -44760.764 17716.909 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56848 -1566.3829 252.95174 -654.96611 18835.777 -8719.2637 0 6370.4299 9 + 20 7.8294652 -44769.686 -44760.747 25205.631 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4897 0 6355.241 10 + 25 10.697902 -44772.904 -44760.691 34232.78 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.364 0 6336.8448 10 +Loop time of 1.24712 on 1 procs for 25 steps with 384 atoms + +Performance: 0.108 ns/day, 221.710 hours/ns, 20.046 timesteps/s, 7.698 katom-step/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 | 0.87392 | 0.87392 | 0.87392 | 0.0 | 70.07 +Neigh | 0.1672 | 0.1672 | 0.1672 | 0.0 | 13.41 +Comm | 0.0010267 | 0.0010267 | 0.0010267 | 0.0 | 0.08 +Output | 0.0031358 | 0.0031358 | 0.0031358 | 0.0 | 0.25 +Modify | 0.20171 | 0.20171 | 0.20171 | 0.0 | 16.17 +Other | | 0.0001369 | | | 0.01 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286828 +Ave neighs/atom = 746.94792 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 new file mode 100644 index 0000000000..154d93fb13 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 @@ -0,0 +1,159 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +compute bonds all reaxff/atom bonds yes +variable nqeq equal f_2 + +# dumps out the local bond information +dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3] + +# dumps out the peratom bond information +dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*] + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 99.8 | 99.8 | 99.8 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 31 + 5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 8.5 + 10 2.352554 -44763.227 -44760.541 12288.582 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139 10 + 15 4.9013231 -44766.36 -44760.764 17716.979 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2473 0 6370.4136 7 + 20 7.8294566 -44769.686 -44760.747 25205.638 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4803 0 6355.2315 8.5 + 25 10.6979 -44772.904 -44760.691 34232.844 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3433 0 6336.8241 9.5 +Loop time of 0.771261 on 4 procs for 25 steps with 384 atoms + +Performance: 0.175 ns/day, 137.113 hours/ns, 32.414 timesteps/s, 12.447 katom-step/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 | 0.56965 | 0.57597 | 0.58104 | 0.5 | 74.68 +Neigh | 0.097254 | 0.097483 | 0.097832 | 0.1 | 12.64 +Comm | 0.003347 | 0.0083916 | 0.014749 | 4.5 | 1.09 +Output | 0.00131 | 0.0022935 | 0.0026708 | 1.2 | 0.30 +Modify | 0.086284 | 0.086988 | 0.088382 | 0.3 | 11.28 +Other | | 0.0001324 | | | 0.02 + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319016 +Ave neighs/atom = 830.77083 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 deleted file mode 100644 index 7a0fcf53b5..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 +++ /dev/null @@ -1,144 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79932 0 168.88397 12 - 10 1288.6114 -1989.6644 -1912.8422 -19456.349 -2734.6769 -15.607218 0.20177961 0 54.629555 3.1252297 -77.7067 0 14.933901 -5.810854 843.92074 -180.43322 0 107.75935 8 - 20 538.95852 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.9078343 0.077926704 0 81.610044 0.22951937 -57.557105 0 30.331203 -10.178049 878.99016 -159.69263 0 89.316862 7 - 30 463.09515 -1933.5765 -1905.9685 -33255.499 -2749.8591 -8.0154635 0.02762867 0 81.627413 0.1197239 -50.262272 0 20.82032 -9.632703 851.88721 -149.49497 0 79.205707 8 - 40 885.49689 -1958.9125 -1906.1226 -4814.6325 -2795.644 9.1505916 0.13747481 0 70.948074 0.24360544 -57.862695 0 19.076518 -11.14121 873.73893 -159.9939 0 92.434061 11 - 50 861.16008 -1954.4602 -1903.1211 -1896.648 -2784.8451 3.8269988 0.1579331 0 79.851597 3.349208 -78.066133 0 32.628942 -7.9565363 872.8186 -190.98572 0 114.76001 10 - 60 1167.7831 -1971.8435 -1902.2247 -3482.927 -2705.8639 -17.121541 0.22749081 0 44.507721 7.8559737 -74.789039 0 16.2565 -4.6046718 835.8307 -188.33687 0 114.19412 10 - 70 1439.9897 -1989.3024 -1903.4557 23845.83 -2890.7894 31.958658 0.26671716 0 85.758318 3.1804201 -71.002959 0 24.35723 -10.31128 905.86819 -175.38505 0 106.79678 10 - 80 502.39931 -1930.7551 -1900.804 -20356.375 -2703.8109 -18.66274 0.1128617 0 99.80351 2.0329611 -76.171312 0 19.236815 -6.2786426 826.47424 -166.03148 0 92.539616 9 - 90 749.08601 -1946.984 -1902.3264 17798.716 -2863.7585 42.068606 0.24338046 0 96.181674 0.96183581 -69.955564 0 24.615514 -11.582742 903.68878 -190.13822 0 120.69121 11 - 100 1109.6946 -1968.588 -1902.4322 -4490.4001 -2755.899 -7.1224954 0.21757676 0 61.805955 7.0825894 -75.645488 0 20.115437 -6.2372635 863.56481 -198.56946 0 122.09935 10 -Loop time of 0.23792 on 1 procs for 100 steps with 21 atoms - -Performance: 36.315 ns/day, 0.661 hours/ns, 420.310 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 88.46 -Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 4.60 -Comm | 0.00060345 | 0.00060345 | 0.00060345 | 0.0 | 0.25 -Output | 0.00071705 | 0.00071705 | 0.00071705 | 0.0 | 0.30 -Modify | 0.014873 | 0.014873 | 0.014873 | 0.0 | 6.25 -Other | | 0.0003213 | | | 0.14 - -Nlocal: 21.0000 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546.000 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096.00 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1306.00 ave 1306 max 1306 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 deleted file mode 100644 index 4840b5fa2b..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 +++ /dev/null @@ -1,144 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.003 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79963 0 168.88428 12 - 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 - 20 538.95831 -1942.7037 -1910.5731 -10725.628 -2803.7395 7.9078316 0.077926725 0 81.610046 0.22951948 -57.55711 0 30.331206 -10.178049 878.99011 -159.68964 0 89.313879 6 - 30 463.09528 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.015479 0.027628772 0 81.627413 0.11972402 -50.262283 0 20.82031 -9.6327014 851.88714 -149.49498 0 79.205717 8 - 40 885.49492 -1958.9125 -1906.1227 -4814.6646 -2795.6439 9.1506063 0.13747482 0 70.948055 0.2436053 -57.862686 0 19.076515 -11.141211 873.73888 -159.99391 0 92.434067 11 - 50 861.15982 -1954.4602 -1903.1212 -1896.7209 -2784.845 3.8269674 0.15793308 0 79.851587 3.3492059 -78.06613 0 32.628933 -7.9565341 872.81849 -190.9857 0 114.75999 10 - 60 1167.7827 -1971.8436 -1902.2248 -3482.8501 -2705.8641 -17.121497 0.22749093 0 44.507698 7.8559911 -74.78902 0 16.256511 -4.6046743 835.83081 -188.33692 0 114.19416 10 - 70 1439.9904 -1989.3026 -1903.4558 23846.02 -2890.7894 31.95863 0.26671716 0 85.758232 3.1804311 -71.002978 0 24.357223 -10.311272 905.86809 -175.38506 0 106.79678 10 - 80 502.39774 -1930.7552 -1900.8041 -20356.27 -2703.8119 -18.66246 0.11286127 0 99.803504 2.0329528 -76.171312 0 19.236983 -6.278675 826.47474 -166.03143 0 92.539573 9 - 90 749.07673 -1946.984 -1902.3269 17798.497 -2863.7581 42.06868 0.24338043 0 96.181508 0.9618341 -69.955454 0 24.615416 -11.582759 903.68853 -190.13817 0 120.69116 11 - 100 1109.6909 -1968.5881 -1902.4325 -4490.3603 -2755.8994 -7.1223998 0.21757662 0 61.805909 7.0826145 -75.645472 0 20.115466 -6.2372802 863.565 -198.56948 0 122.09938 10 -Loop time of 0.427646 on 4 procs for 100 steps with 21 atoms - -Performance: 20.204 ns/day, 1.188 hours/ns, 233.838 timesteps/s -88.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1373 | 0.20047 | 0.27938 | 11.8 | 46.88 -Neigh | 0.0067 | 0.009334 | 0.01249 | 2.1 | 2.18 -Comm | 0.057132 | 0.13685 | 0.19972 | 14.4 | 32.00 -Output | 0.00078935 | 0.0013884 | 0.0031266 | 2.7 | 0.32 -Modify | 0.075213 | 0.079164 | 0.082556 | 0.9 | 18.51 -Other | | 0.0004359 | | | 0.10 - -Nlocal: 5.25000 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.500 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.750 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -FullNghs: 326.500 ave 927 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 deleted file mode 100644 index 89e5c606c2..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff - -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5 - 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8 - 20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7 - 30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8 - 40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11 - 50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10 - 60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10 - 70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10 - 80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9 - 90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11 - 100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5 -Loop time of 0.231802 on 1 procs for 100 steps with 21 atoms - -Performance: 37.273 ns/day, 0.644 hours/ns, 431.402 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20857 | 0.20857 | 0.20857 | 0.0 | 89.98 -Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 4.52 -Comm | 0.00059632 | 0.00059632 | 0.00059632 | 0.0 | 0.26 -Output | 0.00067498 | 0.00067498 | 0.00067498 | 0.0 | 0.29 -Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 4.82 -Other | | 0.000307 | | | 0.13 - -Nlocal: 21.0000 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546.000 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096.00 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1096 -Ave neighs/atom = 52.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 deleted file mode 100644 index 29c36c54f0..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff - -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 12 - 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252292 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 - 20 538.95847 -1942.7037 -1910.5731 -10725.668 -2803.7395 7.9078328 0.077926688 0 81.610045 0.22951933 -57.557103 0 30.331203 -10.178049 878.99015 -159.69262 0 89.316856 7 - 30 463.09521 -1933.5765 -1905.9685 -33255.503 -2749.8591 -8.0154614 0.027628708 0 81.627408 0.11972393 -50.262275 0 20.820319 -9.6327031 851.88721 -149.49497 0 79.205707 8 - 40 885.49559 -1958.9126 -1906.1227 -4814.661 -2795.644 9.1506103 0.13747486 0 70.948058 0.24360549 -57.862693 0 19.076514 -11.141211 873.73894 -159.9939 0 92.434063 11 - 50 861.16222 -1954.4601 -1903.1209 -1896.7328 -2784.8449 3.8269573 0.15793301 0 79.851661 3.3492101 -78.066131 0 32.628939 -7.9565311 872.81847 -190.9857 0 114.75999 10 - 60 1167.7838 -1971.8434 -1902.2246 -3482.8253 -2705.8639 -17.121553 0.22749078 0 44.507707 7.8560156 -74.789002 0 16.256509 -4.6046674 835.83076 -188.33689 0 114.19413 10 - 70 1439.9922 -1989.3024 -1903.4556 23845.682 -2890.7894 31.958742 0.26671722 0 85.758402 3.1803955 -71.002937 0 24.357176 -10.311293 905.86805 -175.38494 0 106.79668 10 - 80 502.39847 -1930.7549 -1900.8038 -20356.357 -2703.8111 -18.662668 0.11286141 0 99.803668 2.0329484 -76.17132 0 19.236866 -6.2786536 826.47435 -166.03145 0 92.539587 9 - 90 749.0857 -1946.984 -1902.3263 17798.657 -2863.7584 42.068704 0.24338054 0 96.181666 0.96183837 -69.955527 0 24.615445 -11.58275 903.68864 -190.13828 0 120.69127 11 - 100 1109.695 -1968.5879 -1902.4321 -4490.3441 -2755.8984 -7.1226574 0.21757683 0 61.806014 7.0826278 -75.645456 0 20.115306 -6.2372466 863.56451 -198.56953 0 122.09941 10.5 -Loop time of 0.371707 on 4 procs for 100 steps with 21 atoms - -Performance: 23.244 ns/day, 1.033 hours/ns, 269.029 timesteps/s -91.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.13518 | 0.19123 | 0.24947 | 9.7 | 51.45 -Neigh | 0.0073075 | 0.0096968 | 0.012228 | 1.8 | 2.61 -Comm | 0.034511 | 0.093329 | 0.14912 | 14.0 | 25.11 -Output | 0.00081416 | 0.0011345 | 0.0019655 | 1.4 | 0.31 -Modify | 0.073177 | 0.075449 | 0.078618 | 0.7 | 20.30 -Other | | 0.0008711 | | | 0.23 - -Nlocal: 5.25000 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.500 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.750 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1195 -Ave neighs/atom = 56.904762 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 deleted file mode 100644 index 4c84081d44..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.002 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 141.3 | 141.3 | 141.3 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 31 - 5 0.61603968 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665 8 - 10 2.3525543 -44763.227 -44760.541 12288.589 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714 10 - 15 4.9013256 -44766.36 -44760.764 17716.957 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2536 0 6370.4198 9 - 20 7.8294699 -44769.686 -44760.747 25205.552 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5055 0 6355.2567 8 - 25 10.697916 -44772.904 -44760.691 34232.955 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.308 0 6336.7889 7 -Loop time of 3.31728 on 1 procs for 25 steps with 384 atoms - -Performance: 0.041 ns/day, 589.738 hours/ns, 7.536 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 58.24 -Neigh | 0.6452 | 0.6452 | 0.6452 | 0.0 | 19.45 -Comm | 0.0020122 | 0.0020122 | 0.0020122 | 0.0 | 0.06 -Output | 0.00030173 | 0.00030173 | 0.00030173 | 0.0 | 0.01 -Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 22.22 -Other | | 0.0003829 | | | 0.01 - -Nlocal: 384.000 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559.00 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828.0 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 336304.0 ave 336304 max 336304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.79167 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 deleted file mode 100644 index d4cb8a0190..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.004 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 94.50 | 94.50 | 94.50 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278 31 - 5 0.61603964 -44761.698 -44760.994 8934.6344 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 - 10 2.3525559 -44763.227 -44760.541 12288.611 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9712 0 6381.7089 11 - 15 4.9013319 -44766.36 -44760.764 17716.965 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2514 0 6370.4176 9 - 20 7.8294706 -44769.686 -44760.747 25205.511 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5196 0 6355.2708 7 - 25 10.69792 -44772.904 -44760.691 34232.831 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.353 0 6336.8339 11 -Loop time of 2.66226 on 4 procs for 25 steps with 384 atoms - -Performance: 0.051 ns/day, 473.290 hours/ns, 9.391 timesteps/s -96.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.7311 | 1.7619 | 1.794 | 2.0 | 66.18 -Neigh | 0.46483 | 0.46901 | 0.47348 | 0.5 | 17.62 -Comm | 0.039253 | 0.073989 | 0.10705 | 10.7 | 2.78 -Output | 0.0012206 | 0.0080282 | 0.010299 | 4.4 | 0.30 -Modify | 0.34359 | 0.3488 | 0.36264 | 1.4 | 13.10 -Other | | 0.0005529 | | | 0.02 - -Nlocal: 96.0000 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118.00 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754.0 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 84076.0 ave 84076 max 84076 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.79167 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 deleted file mode 100644 index 2e1c7a5b26..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 +++ /dev/null @@ -1,151 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.008 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 148.1 | 148.1 | 148.1 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7878 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 31.5 - 5 0.61603968 -44761.698 -44760.994 8934.6346 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 - 10 2.3525552 -44763.227 -44760.541 12288.581 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9765 0 6381.7142 10.5 - 15 4.9013309 -44766.36 -44760.764 17716.918 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2622 0 6370.4284 9.5 - 20 7.829469 -44769.686 -44760.747 25205.568 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.5126 0 6355.2639 8 - 25 10.697899 -44772.904 -44760.691 34232.788 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3619 0 6336.8427 11 -Loop time of 2.91659 on 1 procs for 25 steps with 384 atoms - -Performance: 0.046 ns/day, 518.504 hours/ns, 8.572 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 | 1.9139 | 1.9139 | 1.9139 | 0.0 | 65.62 -Neigh | 0.5948 | 0.5948 | 0.5948 | 0.0 | 20.39 -Comm | 0.0020205 | 0.0020205 | 0.0020205 | 0.0 | 0.07 -Output | 0.00031287 | 0.00031287 | 0.00031287 | 0.0 | 0.01 -Modify | 0.40513 | 0.40513 | 0.40513 | 0.0 | 13.89 -Other | | 0.0003856 | | | 0.01 - -Nlocal: 384.000 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559.00 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828.0 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286828 -Ave neighs/atom = 746.94792 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 deleted file mode 100644 index 100c2f7ca4..0000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 +++ /dev/null @@ -1,151 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.002 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 99.27 | 99.27 | 99.27 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 31 - 5 0.61603941 -44761.698 -44760.994 8934.6279 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 10 - 10 2.352555 -44763.227 -44760.541 12288.61 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9686 0 6381.7064 9 - 15 4.9013339 -44766.36 -44760.764 17716.995 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2413 0 6370.4076 10.5 - 20 7.8294636 -44769.686 -44760.747 25205.611 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4966 0 6355.2478 10 - 25 10.6979 -44772.904 -44760.691 34232.798 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3574 0 6336.8382 10.5 -Loop time of 2.53633 on 4 procs for 25 steps with 384 atoms - -Performance: 0.053 ns/day, 450.902 hours/ns, 9.857 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.7343 | 1.7637 | 1.815 | 2.4 | 69.54 -Neigh | 0.44441 | 0.44869 | 0.45403 | 0.6 | 17.69 -Comm | 0.025287 | 0.074702 | 0.10592 | 11.9 | 2.95 -Output | 0.0016916 | 0.0080527 | 0.010178 | 4.1 | 0.32 -Modify | 0.23126 | 0.24065 | 0.25706 | 2.1 | 9.49 -Other | | 0.000566 | | | 0.02 - -Nlocal: 96.0000 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118.00 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754.0 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319016 -Ave neighs/atom = 830.77083 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:02 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 deleted file mode 100644 index 4124e7f82f..0000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 +++ /dev/null @@ -1,124 +0,0 @@ -LAMMPS (29 Sep 2021) -# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.013 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.002 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * acks2_ff.water O H -Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix acks2/reaxff command: - -@Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, - title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, - year = 2020, - volume = 42, - pages = {1--22} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes -Step Temp Press Density Volume - 0 300 1572.3807 1 29915.273 - 10 300.6152 8252.4834 1 29915.273 - 20 294.73868 2502.5661 1 29915.273 -Loop time of 11.1133 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.078 ns/day, 308.702 hours/ns, 1.800 timesteps/s -92.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3609 | 4.7715 | 5.4812 | 19.5 | 42.94 -Neigh | 0.15797 | 0.17176 | 0.19405 | 3.5 | 1.55 -Comm | 0.21014 | 0.922 | 1.3353 | 44.6 | 8.30 -Output | 8.815e-05 | 0.0002 | 0.00030501 | 0.0 | 0.00 -Modify | 5.2267 | 5.2468 | 5.2584 | 0.5 | 47.21 -Other | | 0.001074 | | | 0.01 - -Nlocal: 750.000 ave 760 max 735 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 6231.50 ave 6255 max 6192 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 277006.0 ave 280567 max 271394 min -Histogram: 1 0 0 0 0 1 0 0 0 2 - -Total # of neighbors = 1108026 -Ave neighs/atom = 369.34200 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:12 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 deleted file mode 100644 index 74f49665b9..0000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p s -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) - 1 by 1 by 1 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 -fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes -Step Temp Press Density Volume - 0 300 25015.837 0.99996859 29916.212 - 10 348.83356 31131.298 0.99964273 29925.965 - 20 414.67243 27564.999 0.99979791 29921.32 -Loop time of 15.4107 on 1 procs for 20 steps with 3000 atoms - -Performance: 0.056 ns/day, 428.074 hours/ns, 1.298 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.413 | 11.413 | 11.413 | 0.0 | 74.06 -Neigh | 0.57486 | 0.57486 | 0.57486 | 0.0 | 3.73 -Comm | 0.0019709 | 0.0019709 | 0.0019709 | 0.0 | 0.01 -Output | 0.00013211 | 0.00013211 | 0.00013211 | 0.0 | 0.00 -Modify | 3.4192 | 3.4192 | 3.4192 | 0.0 | 22.19 -Other | | 0.001104 | | | 0.01 - -Nlocal: 3000.00 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5439.00 ave 5439 max 5439 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 786591.0 ave 786591 max 786591 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 786591 -Ave neighs/atom = 262.19700 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:00:16 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 deleted file mode 100644 index 4f56281aaa..0000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p s -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) - 3000 atoms - read_data CPU = 0.017 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) - 2 by 1 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.002 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 -fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes -Step Temp Press Density Volume - 0 300 25015.837 0.99996859 29916.212 - 10 348.83356 31131.298 0.99964273 29925.965 - 20 414.67243 27564.999 0.99979791 29921.32 -Loop time of 5.71549 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.151 ns/day, 158.764 hours/ns, 3.499 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6678 | 3.8126 | 4.1402 | 9.8 | 66.71 -Neigh | 0.31449 | 0.34639 | 0.38898 | 5.5 | 6.06 -Comm | 0.032125 | 0.35935 | 0.50408 | 31.9 | 6.29 -Output | 7.643e-05 | 0.00015959 | 0.00039876 | 0.0 | 0.00 -Modify | 1.1534 | 1.1959 | 1.2283 | 3.0 | 20.92 -Other | | 0.001099 | | | 0.02 - -Nlocal: 750.000 ave 757 max 738 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 4219.00 ave 4232 max 4198 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 230549.0 ave 233374 max 225849 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 922196 -Ave neighs/atom = 307.39867 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 deleted file mode 100644 index 9c991e2ff8..0000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes -Step Temp Press Density Volume - 0 300 780.33989 1 29915.273 - 10 301.29205 5433.7415 1 29915.273 - 20 297.90652 1572.6111 1 29915.273 -Loop time of 17.5765 on 1 procs for 20 steps with 3000 atoms - -Performance: 0.049 ns/day, 488.237 hours/ns, 1.138 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.806 | 13.806 | 13.806 | 0.0 | 78.55 -Neigh | 0.34211 | 0.34211 | 0.34211 | 0.0 | 1.95 -Comm | 0.0028155 | 0.0028155 | 0.0028155 | 0.0 | 0.02 -Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 -Modify | 3.4248 | 3.4248 | 3.4248 | 0.0 | 19.49 -Other | | 0.001008 | | | 0.01 - -Nlocal: 3000.00 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11077.0 ave 11077 max 11077 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 971826.0 ave 971826 max 971826 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 971826 -Ave neighs/atom = 323.94200 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:18 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 deleted file mode 100644 index 152842f516..0000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes -Step Temp Press Density Volume - 0 300 780.34006 1 29915.273 - 10 301.29205 5433.7414 1 29915.273 - 20 297.90652 1572.6111 1 29915.273 -Loop time of 6.79573 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.127 ns/day, 188.770 hours/ns, 2.943 timesteps/s -93.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.4827 | 4.6649 | 4.866 | 6.6 | 68.64 -Neigh | 0.16329 | 0.17253 | 0.18074 | 1.6 | 2.54 -Comm | 0.44871 | 0.64804 | 0.82827 | 17.5 | 9.54 -Output | 9.9269e-05 | 0.00013061 | 0.00022048 | 0.0 | 0.00 -Modify | 1.3028 | 1.3091 | 1.3201 | 0.6 | 19.26 -Other | | 0.001043 | | | 0.02 - -Nlocal: 750.000 ave 759 max 735 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 6230.50 ave 6256 max 6190 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 277008.0 ave 280943 max 271394 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 1108032 -Ave neighs/atom = 369.34400 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:07 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 similarity index 52% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 index fe4cfdbfd9..381ca93bf4 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p s @@ -7,14 +8,12 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) 3000 atoms - read_data CPU = 0.010 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -24,8 +23,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) 1 by 1 by 1 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -33,7 +32,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 @@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -87,43 +88,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 361.2 | 361.2 | 361.2 Mbytes -Step Temp Press Density Volume - 0 300 -20762.954 0.99996859 29916.212 - 10 396.27588 -18423.747 1.0000143 29914.844 - 20 518.59361 -10010.691 1.0000209 29914.647 -Loop time of 29.8896 on 1 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 -20760.354 0.99996859 29916.212 + 10 396.27605 -18422.111 1.0000144 29914.843 + 20 518.59317 -10012.424 1.0000209 29914.649 +Loop time of 10.4397 on 1 procs for 20 steps with 3000 atoms -Performance: 0.029 ns/day, 830.268 hours/ns, 0.669 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.083 ns/day, 289.992 hours/ns, 1.916 timesteps/s, 5.747 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 | 11.611 | 11.611 | 11.611 | 0.0 | 38.85 -Neigh | 0.6729 | 0.6729 | 0.6729 | 0.0 | 2.25 -Comm | 0.0020791 | 0.0020791 | 0.0020791 | 0.0 | 0.01 -Output | 0.00015777 | 0.00015777 | 0.00015777 | 0.0 | 0.00 -Modify | 17.602 | 17.602 | 17.602 | 0.0 | 58.89 -Other | | 0.001149 | | | 0.00 +Pair | 1.9062 | 1.9062 | 1.9062 | 0.0 | 18.26 +Neigh | 0.16536 | 0.16536 | 0.16536 | 0.0 | 1.58 +Comm | 0.00083949 | 0.00083949 | 0.00083949 | 0.0 | 0.01 +Output | 7.5785e-05 | 7.5785e-05 | 7.5785e-05 | 0.0 | 0.00 +Modify | 8.3669 | 8.3669 | 8.3669 | 0.0 | 80.14 +Other | | 0.0003943 | | | 0.00 -Nlocal: 3000.00 ave 3000 max 3000 min +Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5438.00 ave 5438 max 5438 min +Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 787357.0 ave 787357 max 787357 min +Neighs: 787355 ave 787355 max 787355 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 787357 -Ave neighs/atom = 262.45233 +Total # of neighbors = 787355 +Ave neighs/atom = 262.45167 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:32 +Total wall time: 0:00:11 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 similarity index 53% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 index f69b274c02..b5c0e50e5a 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p s @@ -7,14 +8,12 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 2 by 2 MPI processor grid reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) 3000 atoms - read_data CPU = 0.011 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -24,8 +23,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) 2 by 1 by 2 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -33,7 +32,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 @@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -87,43 +88,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 198.5 | 199.3 | 199.9 Mbytes -Step Temp Press Density Volume - 0 300 -20761.724 0.99996859 29916.212 - 10 396.27588 -18420.441 1.0000144 29914.843 - 20 518.59146 -10012.622 1.0000207 29914.652 -Loop time of 11.3556 on 4 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 -20760.178 0.99996859 29916.212 + 10 396.27472 -18425.294 1.0000143 29914.845 + 20 518.59015 -10012.352 1.0000209 29914.647 +Loop time of 3.14386 on 4 procs for 20 steps with 3000 atoms -Performance: 0.076 ns/day, 315.433 hours/ns, 1.761 timesteps/s -94.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.275 ns/day, 87.329 hours/ns, 6.362 timesteps/s, 19.085 katom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.7511 | 3.8123 | 3.9245 | 3.4 | 33.57 -Neigh | 0.36492 | 0.3767 | 0.39023 | 1.5 | 3.32 -Comm | 0.12022 | 0.23202 | 0.29307 | 13.8 | 2.04 -Output | 8.0451e-05 | 0.00017452 | 0.00045489 | 0.0 | 0.00 -Modify | 6.9172 | 6.9312 | 6.9431 | 0.4 | 61.04 -Other | | 0.003189 | | | 0.03 +Pair | 0.66121 | 0.66884 | 0.68146 | 1.0 | 21.27 +Neigh | 0.095801 | 0.09707 | 0.098006 | 0.3 | 3.09 +Comm | 0.0018538 | 0.014557 | 0.022268 | 6.8 | 0.46 +Output | 3.5758e-05 | 4.0192e-05 | 5.2801e-05 | 0.0 | 0.00 +Modify | 2.3621 | 2.3631 | 2.3644 | 0.1 | 75.17 +Other | | 0.0002583 | | | 0.01 -Nlocal: 750.000 ave 758 max 737 min +Nlocal: 750 ave 758 max 737 min Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 4219.50 ave 4233 max 4198 min +Nghost: 4219.5 ave 4233 max 4198 min Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 230733.0 ave 233431 max 225531 min +Neighs: 230733 ave 233430 max 225532 min Histogram: 1 0 0 0 0 0 0 0 2 1 Total # of neighbors = 922931 Ave neighs/atom = 307.64367 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:03 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1 similarity index 53% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 rename to examples/reaxff/water/log.1Feb25.water.acks2.g++.1 index 4bf0a5b789..30426350e3 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p p @@ -7,11 +8,11 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.010 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -21,8 +22,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -30,7 +31,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -49,32 +50,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -82,43 +85,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 574.5 | 574.5 | 574.5 Mbytes -Step Temp Press Density Volume - 0 300 1572.3474 1 29915.273 - 10 300.61522 8252.7686 1 29915.273 - 20 294.7387 2502.6624 1 29915.273 -Loop time of 25.9579 on 1 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 1572.375 1 29915.273 + 10 300.61529 8252.5531 1 29915.273 + 20 294.73872 2502.6392 1 29915.273 +Loop time of 8.11777 on 1 procs for 20 steps with 3000 atoms -Performance: 0.033 ns/day, 721.052 hours/ns, 0.770 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.106 ns/day, 225.494 hours/ns, 2.464 timesteps/s, 7.391 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 | 14.081 | 14.081 | 14.081 | 0.0 | 54.24 -Neigh | 0.34284 | 0.34284 | 0.34284 | 0.0 | 1.32 -Comm | 0.0027799 | 0.0027799 | 0.0027799 | 0.0 | 0.01 -Output | 0.00012876 | 0.00012876 | 0.00012876 | 0.0 | 0.00 -Modify | 11.53 | 11.53 | 11.53 | 0.0 | 44.42 -Other | | 0.001007 | | | 0.00 +Pair | 2.5199 | 2.5199 | 2.5199 | 0.0 | 31.04 +Neigh | 0.084903 | 0.084903 | 0.084903 | 0.0 | 1.05 +Comm | 0.00099846 | 0.00099846 | 0.00099846 | 0.0 | 0.01 +Output | 8.0735e-05 | 8.0735e-05 | 8.0735e-05 | 0.0 | 0.00 +Modify | 5.5116 | 5.5116 | 5.5116 | 0.0 | 67.90 +Other | | 0.0002721 | | | 0.00 -Nlocal: 3000.00 ave 3000 max 3000 min +Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11077.0 ave 11077 max 11077 min +Nghost: 11077 ave 11077 max 11077 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 971815.0 ave 971815 max 971815 min +Neighs: 971815 ave 971815 max 971815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971815 Ave neighs/atom = 323.93833 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:27 +Total wall time: 0:00:08 diff --git a/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 new file mode 100644 index 0000000000..4b42dabdcf --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.008 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * acks2_ff.water O H +Reading potential file acks2_ff.water with DATE: 2021-09-21 +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix acks2/reaxff command: doi:10.1137/18M1224684 + +@Article{O'Hearn2020, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, + title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, + journal = {SIAM J.\ Sci.\ Comput.}, + year = 2020, + volume = 42, + number = 1, + pages = {1--22} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix acks2/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes + Step Temp Press Density Volume + 0 300 1572.3706 1 29915.273 + 10 300.61525 8252.6882 1 29915.273 + 20 294.7387 2502.7174 1 29915.273 +Loop time of 2.53362 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.341 ns/day, 70.378 hours/ns, 7.894 timesteps/s, 23.682 katom-step/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 | 0.8583 | 0.87474 | 0.88456 | 1.1 | 34.53 +Neigh | 0.041176 | 0.041568 | 0.041796 | 0.1 | 1.64 +Comm | 0.0025543 | 0.012388 | 0.028859 | 9.1 | 0.49 +Output | 3.4346e-05 | 3.8911e-05 | 5.1678e-05 | 0.0 | 0.00 +Modify | 1.6044 | 1.6047 | 1.6051 | 0.0 | 63.34 +Other | | 0.0001809 | | | 0.01 + +Nlocal: 750 ave 760 max 735 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 6231.5 ave 6255 max 6192 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 277006 ave 280567 max 271394 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 1108026 +Ave neighs/atom = 369.342 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 new file mode 100644 index 0000000000..38cd37db78 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 @@ -0,0 +1 @@ +ERROR: Cannot open input script in.water.gtpie.field: No such file or directory (src/lammps.cpp:565) diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 new file mode 100644 index 0000000000..6b113b058c --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 @@ -0,0 +1,128 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.000 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 +fix 4 all wall/reflect zlo EDGE zhi EDGE + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes + Step Temp Press Density Volume + 0 300 25015.837 0.99996859 29916.212 + 10 348.83356 31131.298 0.99964273 29925.965 + 20 414.67243 27564.999 0.99979791 29921.32 +Loop time of 3.50891 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.246 ns/day, 97.470 hours/ns, 5.700 timesteps/s, 17.099 katom-step/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 | 2.0529 | 2.0529 | 2.0529 | 0.0 | 58.51 +Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 4.22 +Comm | 0.00068525 | 0.00068525 | 0.00068525 | 0.0 | 0.02 +Output | 7.7489e-05 | 7.7489e-05 | 7.7489e-05 | 0.0 | 0.00 +Modify | 1.3066 | 1.3066 | 1.3066 | 0.0 | 37.24 +Other | | 0.0004355 | | | 0.01 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5439 ave 5439 max 5439 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 786591 ave 786591 max 786591 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 786591 +Ave neighs/atom = 262.197 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 new file mode 100644 index 0000000000..65cce52547 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 @@ -0,0 +1,128 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) + 3000 atoms + read_data CPU = 0.008 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) + 2 by 1 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 +fix 4 all wall/reflect zlo EDGE zhi EDGE + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes + Step Temp Press Density Volume + 0 300 25015.837 0.99996859 29916.212 + 10 348.83356 31131.298 0.99964273 29925.965 + 20 414.67243 27564.999 0.99979791 29921.32 +Loop time of 1.25077 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.691 ns/day, 34.744 hours/ns, 15.990 timesteps/s, 47.971 katom-step/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 | 0.76221 | 0.7759 | 0.78605 | 1.2 | 62.03 +Neigh | 0.083557 | 0.08496 | 0.086573 | 0.4 | 6.79 +Comm | 0.0090777 | 0.019109 | 0.032959 | 7.4 | 1.53 +Output | 3.8563e-05 | 4.1662e-05 | 5.0627e-05 | 0.0 | 0.00 +Modify | 0.36853 | 0.37036 | 0.37195 | 0.2 | 29.61 +Other | | 0.0003959 | | | 0.03 + +Nlocal: 750 ave 757 max 738 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 4219 ave 4232 max 4198 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 230549 ave 233374 max 225849 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 922196 +Ave neighs/atom = 307.39867 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 new file mode 100644 index 0000000000..e66b290e35 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes + Step Temp Press Density Volume + 0 300 780.33989 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6111 1 29915.273 +Loop time of 3.64687 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.237 ns/day, 101.302 hours/ns, 5.484 timesteps/s, 16.452 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 | 2.3756 | 2.3756 | 2.3756 | 0.0 | 65.14 +Neigh | 0.086129 | 0.086129 | 0.086129 | 0.0 | 2.36 +Comm | 0.00090825 | 0.00090825 | 0.00090825 | 0.0 | 0.02 +Output | 7.3411e-05 | 7.3411e-05 | 7.3411e-05 | 0.0 | 0.00 +Modify | 1.1839 | 1.1839 | 1.1839 | 0.0 | 32.46 +Other | | 0.0002483 | | | 0.01 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11077 ave 11077 max 11077 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 971826 ave 971826 max 971826 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 971826 +Ave neighs/atom = 323.942 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 new file mode 100644 index 0000000000..50ed35828d --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 @@ -0,0 +1,125 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.002 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes + Step Temp Press Density Volume + 0 300 780.34006 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6111 1 29915.273 +Loop time of 1.21853 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.709 ns/day, 33.848 hours/ns, 16.413 timesteps/s, 49.240 katom-step/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 | 0.81943 | 0.83131 | 0.84443 | 1.2 | 68.22 +Neigh | 0.040127 | 0.040506 | 0.040961 | 0.2 | 3.32 +Comm | 0.0025704 | 0.015716 | 0.027606 | 8.9 | 1.29 +Output | 3.3504e-05 | 3.7908e-05 | 5.1038e-05 | 0.0 | 0.00 +Modify | 0.33037 | 0.33079 | 0.33116 | 0.1 | 27.15 +Other | | 0.0001712 | | | 0.01 + +Nlocal: 750 ave 759 max 735 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 6230.5 ave 6256 max 6190 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 277008 ave 280943 max 271394 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 1108032 +Ave neighs/atom = 369.344 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 index 33221ff080..7b5eacf77e 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.056 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -50,18 +50,6 @@ 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} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes 0 300 10137.041 1 29915.273 10 296.09128 3564.7969 1 29915.273 20 293.04308 10299.201 1 29915.273 -Loop time of 10.7863 on 1 procs for 20 steps with 3000 atoms +Loop time of 5.72124 on 1 procs for 20 steps with 3000 atoms -Performance: 0.080 ns/day, 299.620 hours/ns, 1.854 timesteps/s, 5.563 katom-step/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.151 ns/day, 158.923 hours/ns, 3.496 timesteps/s, 10.487 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 | 4.7275 | 4.7275 | 4.7275 | 0.0 | 43.83 -Neigh | 0.17533 | 0.17533 | 0.17533 | 0.0 | 1.63 -Comm | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.02 -Output | 8.2065e-05 | 8.2065e-05 | 8.2065e-05 | 0.0 | 0.00 -Modify | 5.8812 | 5.8812 | 5.8812 | 0.0 | 54.52 -Other | | 0.0005226 | | | 0.00 +Pair | 2.4349 | 2.4349 | 2.4349 | 0.0 | 42.56 +Neigh | 0.087463 | 0.087463 | 0.087463 | 0.0 | 1.53 +Comm | 0.0008652 | 0.0008652 | 0.0008652 | 0.0 | 0.02 +Output | 7.2618e-05 | 7.2618e-05 | 7.2618e-05 | 0.0 | 0.00 +Modify | 3.1977 | 3.1977 | 3.1977 | 0.0 | 55.89 +Other | | 0.0002686 | | | 0.00 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -124,4 +112,4 @@ Total # of neighbors = 971775 Ave neighs/atom = 323.925 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 index 07a348604e..8917e2821e 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.053 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -50,18 +50,6 @@ 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} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes 0 300 10137.041 1 29915.273 10 296.09128 3564.7969 1 29915.273 20 293.04308 10299.201 1 29915.273 -Loop time of 3.14492 on 4 procs for 20 steps with 3000 atoms +Loop time of 1.608 on 4 procs for 20 steps with 3000 atoms -Performance: 0.275 ns/day, 87.359 hours/ns, 6.359 timesteps/s, 19.078 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.537 ns/day, 44.667 hours/ns, 12.438 timesteps/s, 37.313 katom-step/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 | 1.6557 | 1.6847 | 1.7281 | 2.1 | 53.57 -Neigh | 0.086503 | 0.086968 | 0.087627 | 0.2 | 2.77 -Comm | 0.003309 | 0.046699 | 0.075729 | 12.4 | 1.48 -Output | 5.0156e-05 | 5.483e-05 | 6.8111e-05 | 0.0 | 0.00 -Modify | 1.3254 | 1.3261 | 1.3266 | 0.0 | 42.16 -Other | | 0.0004552 | | | 0.01 +Pair | 0.87233 | 0.88282 | 0.89373 | 1.1 | 54.90 +Neigh | 0.041191 | 0.041319 | 0.041633 | 0.1 | 2.57 +Comm | 0.0054984 | 0.016437 | 0.026941 | 7.8 | 1.02 +Output | 3.5678e-05 | 3.9736e-05 | 5.1198e-05 | 0.0 | 0.00 +Modify | 0.66686 | 0.6672 | 0.66733 | 0.0 | 41.49 +Other | | 0.0001861 | | | 0.01 Nlocal: 750 ave 760 max 735 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -124,4 +112,4 @@ Total # of neighbors = 1107981 Ave neighs/atom = 369.327 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 index 1187a755ee..23f2cfcf40 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.055 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -49,18 +49,6 @@ 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} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes 0 300 10138.375 1 29915.273 10 295.97879 3575.2769 1 29915.273 20 292.76583 10309.128 1 29915.273 -Loop time of 10.8138 on 1 procs for 20 steps with 3000 atoms +Loop time of 5.70229 on 1 procs for 20 steps with 3000 atoms -Performance: 0.080 ns/day, 300.383 hours/ns, 1.849 timesteps/s, 5.548 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.152 ns/day, 158.397 hours/ns, 3.507 timesteps/s, 10.522 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 | 4.7177 | 4.7177 | 4.7177 | 0.0 | 43.63 -Neigh | 0.17607 | 0.17607 | 0.17607 | 0.0 | 1.63 -Comm | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.02 -Output | 8.5431e-05 | 8.5431e-05 | 8.5431e-05 | 0.0 | 0.00 -Modify | 5.9177 | 5.9177 | 5.9177 | 0.0 | 54.72 -Other | | 0.0004911 | | | 0.00 +Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 42.56 +Neigh | 0.084723 | 0.084723 | 0.084723 | 0.0 | 1.49 +Comm | 0.00093159 | 0.00093159 | 0.00093159 | 0.0 | 0.02 +Output | 7.4061e-05 | 7.4061e-05 | 7.4061e-05 | 0.0 | 0.00 +Modify | 3.1894 | 3.1894 | 3.1894 | 0.0 | 55.93 +Other | | 0.0002537 | | | 0.00 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -123,4 +111,4 @@ Total # of neighbors = 971830 Ave neighs/atom = 323.94333 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 index 372156b6a2..774083ff5d 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.053 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -49,18 +49,6 @@ 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} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes 0 300 10138.375 1 29915.273 10 295.97879 3575.2769 1 29915.273 20 292.76583 10309.128 1 29915.273 -Loop time of 3.13598 on 4 procs for 20 steps with 3000 atoms +Loop time of 1.53381 on 4 procs for 20 steps with 3000 atoms -Performance: 0.276 ns/day, 87.111 hours/ns, 6.378 timesteps/s, 19.133 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.563 ns/day, 42.606 hours/ns, 13.039 timesteps/s, 39.118 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 | 1.6622 | 1.695 | 1.7252 | 2.2 | 54.05 -Neigh | 0.086543 | 0.087117 | 0.087848 | 0.2 | 2.78 -Comm | 0.0048192 | 0.035002 | 0.067754 | 15.4 | 1.12 -Output | 4.8033e-05 | 5.3375e-05 | 6.6893e-05 | 0.0 | 0.00 -Modify | 1.3176 | 1.3183 | 1.3189 | 0.0 | 42.04 -Other | | 0.0004753 | | | 0.02 +Pair | 0.8105 | 0.82543 | 0.84031 | 1.4 | 53.82 +Neigh | 0.041129 | 0.041436 | 0.041966 | 0.2 | 2.70 +Comm | 0.0019875 | 0.016866 | 0.031795 | 9.9 | 1.10 +Output | 3.2672e-05 | 3.6427e-05 | 4.734e-05 | 0.0 | 0.00 +Modify | 0.64934 | 0.64987 | 0.65017 | 0.0 | 42.37 +Other | | 0.0001691 | | | 0.01 Nlocal: 750 ave 760 max 735 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -123,4 +111,4 @@ Total # of neighbors = 1108044 Ave neighs/atom = 369.348 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 552b3dfad3..2cfd4422b0 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -127,6 +127,16 @@ MODULE LIBLAMMPS PROCEDURE :: set_string_variable => lmp_set_string_variable PROCEDURE :: set_internal_variable => lmp_set_internal_variable PROCEDURE :: eval => lmp_eval + + PROCEDURE :: clearstep_compute => lmp_clearstep_compute + PROCEDURE, PRIVATE :: lmp_addstep_compute_smallint + PROCEDURE, PRIVATE :: lmp_addstep_compute_bigint + GENERIC :: addstep_compute => lmp_addstep_compute_smallint, lmp_addstep_compute_bigint + PROCEDURE, PRIVATE :: lmp_addstep_compute_all_smallint + PROCEDURE, PRIVATE :: lmp_addstep_compute_all_bigint + GENERIC :: addstep_compute_all => lmp_addstep_compute_all_smallint, & + lmp_addstep_compute_all_bigint + PROCEDURE, PRIVATE :: lmp_gather_atoms_int PROCEDURE, PRIVATE :: lmp_gather_atoms_double GENERIC :: gather_atoms => lmp_gather_atoms_int, & @@ -626,6 +636,24 @@ MODULE LIBLAMMPS REAL(c_double) :: lammps_eval END FUNCTION lammps_eval + SUBROUTINE lammps_clearstep_compute(handle) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle + END SUBROUTINE lammps_clearstep_compute + + SUBROUTINE lammps_addstep_compute(handle, step) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, step + END SUBROUTINE lammps_addstep_compute + + SUBROUTINE lammps_addstep_compute_all(handle, step) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, step + END SUBROUTINE lammps_addstep_compute_all + SUBROUTINE lammps_gather_atoms(handle, name, TYPE, count, DATA) BIND(C) IMPORT :: c_int, c_ptr IMPLICIT NONE @@ -1846,6 +1874,80 @@ CONTAINS CALL lammps_free(Cexpr) END FUNCTION lmp_eval + ! equivalent subroutine to lammps_clearstep_compute + SUBROUTINE lmp_clearstep_compute(self) + CLASS(lammps), INTENT(IN) :: self + CALL lammps_clearstep_compute(self%handle) + END SUBROUTINE lmp_clearstep_compute + + ! equivalent subroutine to lammps_addstep_compute + SUBROUTINE lmp_addstep_compute_bigint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=8), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = INT(nextstep,kind=c_int) + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_bigint + + ! equivalent subroutine to lammps_addstep_compute + SUBROUTINE lmp_addstep_compute_smallint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=4), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = nextstep + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_smallint + + ! equivalent subroutine to lammps_addstep_compute_all + SUBROUTINE lmp_addstep_compute_all_bigint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=8), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = INT(nextstep,kind=c_int) + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute_all(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_all_bigint + + ! equivalent subroutine to lammps_addstep_compute_all + SUBROUTINE lmp_addstep_compute_all_smallint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=4), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = nextstep + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute_all(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_all_smallint + ! equivalent function to lammps_gather_atoms (for integers) SUBROUTINE lmp_gather_atoms_int(self, name, count, data) CLASS(lammps), INTENT(IN) :: self diff --git a/lib/linalg/zcop.cpp b/lib/linalg/zcop.cpp deleted file mode 100644 index 4ec6ae0b78..0000000000 --- a/lib/linalg/zcop.cpp +++ /dev/null @@ -1,43 +0,0 @@ -#ifdef __cplusplus -extern "C" { -#endif -#include "lmp_f2c.h" -int zcopy_(integer *n, doublecomplex *zx, integer *incx, doublecomplex *zy, integer *incy) -{ - integer i__1, i__2, i__3; - integer i__, ix, iy; - --zy; - --zx; - if (*n <= 0) { - return 0; - } - if (*incx == 1 && *incy == 1) { - i__1 = *n; - for (i__ = 1; i__ <= i__1; ++i__) { - i__2 = i__; - i__3 = i__; - zy[i__2].r = zx[i__3].r, zy[i__2].i = zx[i__3].i; - } - } else { - ix = 1; - iy = 1; - if (*incx < 0) { - ix = (-(*n) + 1) * *incx + 1; - } - if (*incy < 0) { - iy = (-(*n) + 1) * *incy + 1; - } - i__1 = *n; - for (i__ = 1; i__ <= i__1; ++i__) { - i__2 = iy; - i__3 = ix; - zy[i__2].r = zx[i__3].r, zy[i__2].i = zx[i__3].i; - ix += *incx; - iy += *incy; - } - } - return 0; -} -#ifdef __cplusplus -} -#endif diff --git a/python/lammps/core.py b/python/lammps/core.py index 89a3dd2bf0..43d142c7de 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -20,7 +20,7 @@ import os import sys from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char, \ - pythonapi, pointer + pythonapi from os.path import dirname, abspath, join from inspect import getsourcefile @@ -422,6 +422,10 @@ class lammps(object): self.lib.lammps_extract_variable_datatype.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_variable_datatype.restype = c_int + self.lib.lammps_clearstep_compute.argtype = [c_void_p] + self.lib.lammps_addstep_compute.argtype = [c_void_p, c_void_p] + self.lib.lammps_addstep_compute_all.argtype = [c_void_p, c_void_p] + self.lib.lammps_eval.argtypes = [c_void_p, c_char_p] self.lib.lammps_eval.restype = c_double @@ -893,9 +897,8 @@ class lammps(object): box_change = c_int() with ExceptionCheck(self): - self.lib.lammps_extract_box(self.lmp,boxlo,boxhi, - byref(xy),byref(yz),byref(xz), - periodicity,byref(box_change)) + self.lib.lammps_extract_box(self.lmp, boxlo, boxhi, byref(xy), byref(yz), byref(xz), + periodicity, byref(box_change)) boxlo = boxlo[:3] boxhi = boxhi[:3] @@ -1231,7 +1234,7 @@ class lammps(object): """ tag = self.c_tagint(id) - return self.lib.lammps_map_atom(self.lmp, pointer(tag)) + return self.lib.lammps_map_atom(self.lmp, byref(tag)) # ------------------------------------------------------------------------- # extract per-atom info datatype @@ -1594,6 +1597,26 @@ class lammps(object): # ------------------------------------------------------------------------- + def clearstep_compute(self, nextstep): + with ExceptionCheck(self): + return self.lib.lammps_clearstep_compute(self.lmp) + + # ------------------------------------------------------------------------- + + def addstep_compute(self, nextstep): + with ExceptionCheck(self): + nextstep = self.c_bigint(nextstep) + return self.lib.lammps_addstep_compute(self.lmp, byref(nextstep)) + + # ------------------------------------------------------------------------- + + def addstep_compute_all(self, nextstep): + with ExceptionCheck(self): + nextstep = self.c_bigint(nextstep) + return self.lib.lammps_addstep_compute_all(self.lmp, byref(nextstep)) + + # ------------------------------------------------------------------------- + def flush_buffers(self): """Flush output buffers @@ -1677,7 +1700,7 @@ class lammps(object): def eval(self, expr): """ Evaluate a LAMMPS immediate variable expression - .. versionadded:: TBD + .. versionadded:: 4Feb2025 This function is a wrapper around the function :cpp:func:`lammps_eval` of the C library interface. It evaluates and expression like in @@ -1980,7 +2003,7 @@ class lammps(object): """ flags = (c_int*3)() - self.lib.lammps_decode_image_flags(image,byref(flags)) + self.lib.lammps_decode_image_flags(image, byref(flags)) return [int(i) for i in flags] @@ -2675,7 +2698,8 @@ class lammps(object): c_iatom = c_int() c_numneigh = c_int() c_neighbors = POINTER(c_int)() - self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors)) + self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), + byref(c_numneigh), byref(c_neighbors)) return c_iatom.value, c_numneigh.value, c_neighbors # ------------------------------------------------------------------------- diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 5b90cf03de..466da11b61 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -422,45 +422,51 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def iarray(self, c_int_type, raw_ptr, nelem, dim=1): - if raw_ptr is None: - return None + if raw_ptr and nelem >= 0 and dim >= 0: + import numpy as np + np_int_type = self._ctype_to_numpy_int(c_int_type) + ptr = None - import numpy as np - np_int_type = self._ctype_to_numpy_int(c_int_type) + if dim == 1: + ptr = cast(raw_ptr, POINTER(c_int_type * nelem)) + elif raw_ptr[0]: + ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim)) - if dim == 1: - ptr = cast(raw_ptr, POINTER(c_int_type * nelem)) - else: - ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim)) + if ptr: + a = np.frombuffer(ptr.contents, dtype=np_int_type) + else: + a = np.empty(0, dtype=np_int_type) - a = np.frombuffer(ptr.contents, dtype=np_int_type) - - if dim > 1: - a.shape = (nelem, dim) - else: - a.shape = (nelem) - return a + if dim > 1: + a.shape = (nelem, dim) + else: + a.shape = (nelem) + return a + return None # ------------------------------------------------------------------------- def darray(self, raw_ptr, nelem, dim=1): - if raw_ptr is None: - return None + if raw_ptr and nelem >= 0 and dim >= 0: + import numpy as np + ptr = None - import numpy as np + if dim == 1: + ptr = cast(raw_ptr, POINTER(c_double * nelem)) + elif raw_ptr[0]: + ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim)) - if dim == 1: - ptr = cast(raw_ptr, POINTER(c_double * nelem)) - else: - ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim)) + if ptr: + a = np.frombuffer(ptr.contents) + else: + a = np.empty(0, c_double) - a = np.frombuffer(ptr.contents) - - if dim > 1: - a.shape = (nelem, dim) - else: - a.shape = (nelem) - return a + if dim > 1: + a.shape = (nelem, dim) + else: + a.shape = (nelem) + return a + return None # ------------------------------------------------------------------------- diff --git a/src/.gitignore b/src/.gitignore index 768730ba6c..6f585907b4 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1283,6 +1283,10 @@ /pair_hbond_dreiding_lj.h /pair_hbond_dreiding_morse.cpp /pair_hbond_dreiding_morse.h +/pair_hbond_dreiding_lj_angleoffset.cpp +/pair_hbond_dreiding_lj_angleoffset.h +/pair_hbond_dreiding_morse_angleoffset.cpp +/pair_hbond_dreiding_morse_angleoffset.h /pair_hdnnp.cpp /pair_hdnnp.h /pair_ilp_graphene_hbn.cpp diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp index 108e03e371..2481b441d9 100644 --- a/src/EXTRA-COMPUTE/compute_adf.cpp +++ b/src/EXTRA-COMPUTE/compute_adf.cpp @@ -39,8 +39,6 @@ using MathConst::RAD2DEG; enum { DEGREE, RADIAN, COSINE }; -static constexpr double BIG = 1.0e20; - /* ---------------------------------------------------------------------- compute angular distribution functions for I, J, K atoms ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index b8946b3647..9d3bcb92ca 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -284,9 +284,9 @@ void ComputeStressCartesian::compute_array() // calculate number density and kinetic contribution to pressure if (compute_ke) { for (int i = 0; i < nlocal; i++) { - int bin1 = (int) ((x[i][dir1] - boxlo[dir1]) / bin_width1) % nbins1; + int bin1 = (int) floor((x[i][dir1] - boxlo[dir1]) / bin_width1) % nbins1; int bin2 = 0; - if (dims == 2) bin2 = (int) ((x[i][dir2] - boxlo[dir2]) / bin_width2) % nbins2; + if (dims == 2) bin2 = (int) floor((x[i][dir2] - boxlo[dir2]) / bin_width2) % nbins2; // Apply periodic boundary conditions and avoid out of range access if (domain->periodicity[dir1] == 1) { @@ -453,27 +453,6 @@ void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi int bin1 = next_bin1; int bin2 = next_bin2; - double l1; - if (rij1 > 0) - l1 = ((bin1 + 1) * bin_width1 - xi) / rij1; - else - l1 = (bin1 * bin_width1 - xi) / rij1; - - double l2; - if (rij2 > 0) - l2 = ((bin2 + 1) * bin_width2 - yi) / rij2; - else - l2 = (bin2 * bin_width2 - yi) / rij2; - - if ((l1 < l2 || l2 < lb + SMALL) && l1 <= 1.0 && l1 > lb) { - lb = l1; - next_bin1 = bin1 + (int) (rij1 / fabs(rij1)); - } else if (l2 <= 1.0 && l2 > lb) { - lb = l2; - next_bin2 = bin2 + (int) (rij2 / fabs(rij2)); - } else - lb = 1.0; - // Periodic boundary conditions if (domain->periodicity[dir1] == 1) { if (bin1 < 0) @@ -495,6 +474,33 @@ void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi else if (bin2 >= nbins2) bin2 = nbins2 - 1; + double l1; + double tmp1[3] = {0.0, 0.0, 0.0}; + if (rij1 > 0) + tmp1[dir1] = (bin1 + 1) * bin_width1 - xi; + else + tmp1[dir1] = bin1 * bin_width1 - xi; + domain->minimum_image(tmp1[0],tmp1[1],tmp1[2]); + l1 = tmp1[dir1] / rij1; + + double l2; + double tmp2[3] = {0.0, 0.0, 0.0}; + if (rij2 > 0) + tmp2[dir2] = (bin2 + 1) * bin_width2 - yi; + else + tmp2[dir2] = bin2 * bin_width2 - yi; + domain->minimum_image(tmp2[0],tmp2[1],tmp2[2]); + l2 = tmp2[dir2] / rij2; + + if ((dims == 1 || l1 < l2 || l2 < lb + SMALL) && l1 <= 1.0 && l1 > lb) { + lb = l1; + next_bin1 = bin1 + (int) (rij1 / fabs(rij1)); + } else if (dims == 2 && l2 <= 1.0 && l2 > lb) { + lb = l2; + next_bin2 = bin2 + (int) (rij2 / fabs(rij2)); + } else + lb = 1.0; + if (bin1 + bin2 * nbins1 > nbins1 * nbins2) error->all(FLERR, "Bin outside: lb={:.16g}", lb); tpcxx[bin1 + bin2 * nbins1] += (fpair * delx * delx * (lb - la)); diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 557e416275..aaae2624f7 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -79,9 +79,11 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : // expand args if any have wildcard character "*" + const int ioffset = 5; int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR, narg - 5, &arg[5], 0, earg, lmp); + int *amap = nullptr; + int nargnew = utils::expand_args(FLERR, narg - 5, &arg[5], 0, earg, lmp, &amap); if (earg != &arg[5]) expand = 1; arg = earg; @@ -93,9 +95,12 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : ArgInfo argi(arg[iarg]); value_t val; + if (expand) val.iarg = amap[iarg] + ioffset; + else val.iarg = iarg + ioffset; + if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR, "Unknown fix ave/correlate/long data type: {}", arg[iarg]); + error->all(FLERR, val.iarg, "Unknown fix ave/correlate/long data type: {}", arg[iarg]); val.which = argi.get_type(); val.argindex = argi.get_index1(); @@ -120,6 +125,9 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : char *title2 = nullptr; while (iarg < nargnew) { + int iarg_orig = iarg + ioffset; + if (expand) iarg_orig = amap[iarg] + ioffset; + if (strcmp(arg[iarg], "type") == 0) { if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long type", error); if (strcmp(arg[iarg + 1], "auto") == 0) @@ -135,48 +143,55 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg + 1], "full") == 0) type = FULL; else - error->all(FLERR, "Unknown fix ave/correlate/long type: {}"); + error->all(FLERR, iarg_orig + 1, "Unknown fix ave/correlate/long type: {}"); iarg += 2; } else if (strcmp(arg[iarg], "start") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long start", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long start", error); startstep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "ncorr") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncorr", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncorr", error); numcorrelators = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "nlen") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long nlen", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long nlen", error); p = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "ncount") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncount", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncount", error); m = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "file") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long file", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long file", error); if (comm->me == 0) { fp = fopen(arg[iarg + 1], "w"); if (fp == nullptr) - error->one(FLERR, "Cannot open fix ave/correlate/long file {}: {}", arg[iarg + 1], - utils::getsyserror()); + error->one(FLERR, iarg_orig + 1, "Cannot open fix ave/correlate/long file {}: {}", + arg[iarg + 1], utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg], "overwrite") == 0) { overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg], "title1") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title1", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long title1", error); delete[] title1; title1 = utils::strdup(arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "title2") == 0) { - if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title2", error); + if (iarg + 2 > nargnew) + utils::missing_cmd_args(FLERR, "fix ave/correlate/long title2", error); delete[] title2; title2 = utils::strdup(arg[iarg + 1]); iarg += 2; } else - error->all(FLERR, "Unknown fix ave/correlate/long keyword: {}", arg[iarg]); + error->all(FLERR, iarg_orig, "Unknown fix ave/correlate/long keyword: {}", arg[iarg]); } if (p % m != 0) error->all(FLERR, "Fix ave/correlate/long: nlen must be divisible by ncount"); @@ -188,46 +203,59 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0) error->all(FLERR, "Illegal fix ave/correlate/long nevery value: {}", nevery); - if (nfreq <= 0) error->all(FLERR, "Illegal fix ave/correlate/long nfreq value: {}", nfreq); - if (nfreq % nevery) error->all(FLERR, "Inconsistent fix ave/correlate/long nevery/nfreq values"); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/correlate/long nevery value: {}", nevery); + if (nfreq <= 0) error->all(FLERR, 4, "Illegal fix ave/correlate/long nfreq value: {}", nfreq); + if (nfreq % nevery) + error->all(FLERR, Error::NOPOINTER, "Inconsistent fix ave/correlate/long nevery/nfreq values"); for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR, "Compute ID {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, val.iarg, + "Compute ID {} for fix ave/correlate/long does not exist", val.id); if (val.argindex == 0 && val.val.c->scalar_flag == 0) - error->all(FLERR, "Fix ave/correlate/long compute {} does not calculate a scalar", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long compute {} does not calculate a scalar", val.id); if (val.argindex && val.val.c->vector_flag == 0) - error->all(FLERR, "Fix ave/correlate/long compute {} does not calculate a vector", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long compute {} does not calculate a vector", val.id); if (val.argindex && val.argindex > val.val.c->size_vector) - error->all(FLERR, "Fix ave/correlate/long compute {} vector is accessed out-of-range", + error->all(FLERR, val.iarg, + "Fix ave/correlate/long compute {} vector is accessed out-of-range", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); if (!val.val.f) - error->all(FLERR, "Fix ID {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, val.iarg, + "Fix ID {} for fix ave/correlate/long does not exist", val.id); if (val.argindex == 0 && val.val.f->scalar_flag == 0) - error->all(FLERR, "Fix ave/correlate/long fix {} does not calculate a scalar", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long fix {} does not calculate a scalar", val.id); if (val.argindex && val.val.f->vector_flag == 0) - error->all(FLERR, "Fix ave/correlate/long fix {} does not calculate a vector", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long fix {} does not calculate a vector", val.id); if (val.argindex && val.argindex > val.val.f->size_vector) - error->all(FLERR, "Fix ave/correlate/long fix {} vector is accessed out-of-range", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long fix {} vector is accessed out-of-range", val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for fix ave/correlate/long not computed at compatible time", + error->all(FLERR, val.iarg, + "Fix {} for fix ave/correlate/long not computed at compatible time", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR, "Variable name {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, val.iarg, + "Variable name {} for fix ave/correlate/long does not exist", val.id); if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) - error->all(FLERR, "Fix ave/correlate/long variable {} is not equal-style variable", val.id); + error->all(FLERR, val.iarg, + "Fix ave/correlate/long variable {} is not equal-style variable", val.id); if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) - error->all(FLERR, "Fix ave/correlate/long variable {} is not vector-style variable", + error->all(FLERR, val.iarg, + "Fix ave/correlate/long variable {} is not vector-style variable", val.id); } } @@ -274,7 +302,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing ave/correlate/long header: {}", utils::getsyserror()); + error->one(FLERR, "Error writing ave/correlate/long header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -377,17 +405,20 @@ void FixAveCorrelateLong::init() if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR, "Compute ID {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, + "Compute ID {} for fix ave/correlate/long does not exist", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); if (!val.val.f) - error->all(FLERR,"Fix ID {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, + "Fix ID {} for fix ave/correlate/long does not exist", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/correlate/long does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, + "Variable name {} for fix ave/correlate/long does not exist", val.id); } } @@ -498,14 +529,15 @@ void FixAveCorrelateLong::end_of_step() fprintf(fp, "\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing out fix ave/correlate/long data: {}", utils::getsyserror()); + error->one(FLERR, Error::NOLASTLINE, + "Error writing out fix ave/correlate/long data: {}", utils::getsyserror()); fflush(fp); if (overwrite) { bigint fileend = platform::ftell(fp); if ((fileend > 0) && (platform::ftruncate(fp,fileend))) - error->warning(FLERR,"Error while truncating output: {}", utils::getsyserror()); + error->warning(FLERR, "Error while truncating output: {}", utils::getsyserror()); } } } @@ -778,7 +810,8 @@ void FixAveCorrelateLong::restart(char *buf) last_accumulated_step = static_cast(list[n++]); if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators) || (pin!=(int)p) || (min!=(int)m)) - error->all(FLERR, "Fix ave/correlate/long: restart and input data are different"); + error->all(FLERR, Error::NOLASTLINE, + "Fix ave/correlate/long: restart and input data are different"); for (int i=0; i < npair; i++) for (int j=0; j < numcorrelators; j++) { diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.h b/src/EXTRA-FIX/fix_ave_correlate_long.h index 43a2e322a3..7304971793 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.h +++ b/src/EXTRA-FIX/fix_ave_correlate_long.h @@ -61,6 +61,7 @@ class FixAveCorrelateLong : public Fix { struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 + int iarg; // argument index in original argument list std::string id; // compute/fix/variable ID union { class Compute *c; diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp index 2657ddc85f..c9cca2679d 100644 --- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp @@ -68,7 +68,8 @@ FixElectronStoppingFit::FixElectronStoppingFit(LAMMPS *lmp, int narg, char **arg error->all(FLERR,"Incorrect number of fix electron/stopping/fit arguments"); } - scalar_flag = 1; + scalar_flag = 1; // intensive total energy loss since start of run + extscalar = 0; global_freq = 1; energy_coh_in = new double[atom->ntypes+1]; diff --git a/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.cpp b/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.cpp new file mode 100644 index 0000000000..ec55b69e5a --- /dev/null +++ b/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.cpp @@ -0,0 +1,130 @@ +// clang-format off +/* ---------------------------------------------------------------------- + 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 author: Tod A Pascal (Caltech), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#include "pair_hbond_dreiding_lj_angleoffset.h" + +#include "atom.h" +#include "atom_vec.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "molecule.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include +#include + +static constexpr int CHUNK = 8; + +using namespace LAMMPS_NS; +using namespace MathConst; +// using namespace MathSpecial; + +/* ---------------------------------------------------------------------- */ + +PairHbondDreidingLJAngleoffset::PairHbondDreidingLJAngleoffset(LAMMPS *lmp) + : PairHbondDreidingLJ(lmp) { + + angle_offset_flag = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairHbondDreidingLJAngleoffset::coeff(int narg, char **arg) +{ + if (narg < 6 || narg > 11) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi,klo,khi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, lmp, Atom::ATOM); + + int donor_flag; + if (strcmp(arg[3],"i") == 0) donor_flag = 0; + else if (strcmp(arg[3],"j") == 0) donor_flag = 1; + else error->all(FLERR,"Incorrect args for pair coefficients"); + + double epsilon_one = utils::numeric(FLERR, arg[4], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[5], false, lmp); + + int ap_one = ap_global; + if (narg > 6) ap_one = utils::inumeric(FLERR, arg[6], false, lmp); + double cut_inner_one = cut_inner_global; + double cut_outer_one = cut_outer_global; + if (narg > 8) { + cut_inner_one = utils::numeric(FLERR, arg[7], false, lmp); + cut_outer_one = utils::numeric(FLERR, arg[8], false, lmp); + } + if (cut_inner_one>cut_outer_one) + error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); + double cut_angle_one = cut_angle_global; + if (narg > 9) cut_angle_one = utils::numeric(FLERR, arg[9], false, lmp) * MY_PI/180.0; + double angle_offset_one = angle_offset_global; + if (narg == 11) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[10], false, lmp)) * MY_PI/180.0; + if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0) + error->all(FLERR,"Illegal angle offset"); + + // grow params array if necessary + + if (nparams == maxparam) { + maxparam += CHUNK; + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), + "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); + } + + params[nparams].epsilon = epsilon_one; + params[nparams].sigma = sigma_one; + params[nparams].ap = ap_one; + params[nparams].cut_inner = cut_inner_one; + params[nparams].cut_outer = cut_outer_one; + params[nparams].cut_innersq = cut_inner_one*cut_inner_one; + params[nparams].cut_outersq = cut_outer_one*cut_outer_one; + params[nparams].cut_angle = cut_angle_one; + params[nparams].angle_offset = angle_offset_one; + params[nparams].denom_vdw = + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq); + + // flag type2param with either i,j = D,A or j,i = D,A + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) + for (int k = klo; k <= khi; k++) { + if (donor_flag == 0) type2param[i][j][k] = nparams; + else type2param[j][i][k] = nparams; + count++; + } + nparams++; + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} diff --git a/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.h b/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.h new file mode 100644 index 0000000000..5ae1fcba28 --- /dev/null +++ b/src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.h @@ -0,0 +1,38 @@ +/* -*- 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 PAIR_CLASS +// clang-format off +PairStyle(hbond/dreiding/lj/angleoffset,PairHbondDreidingLJAngleoffset); +// clang-format on +#else + +#ifndef LMP_PAIR_HBOND_DREIDING_LJ_ANGLEOFFSET_H +#define LMP_PAIR_HBOND_DREIDING_LJ_ANGLEOFFSET_H + +#include "pair_hbond_dreiding_lj.h" + +namespace LAMMPS_NS { + +class PairHbondDreidingLJAngleoffset : public PairHbondDreidingLJ { + + public: + PairHbondDreidingLJAngleoffset(class LAMMPS *); + void coeff(int, char **) override; + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp new file mode 100644 index 0000000000..21f26ea8d1 --- /dev/null +++ b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp @@ -0,0 +1,129 @@ +// clang-format off +/* ---------------------------------------------------------------------- + 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 author: Tod A Pascal (Caltech), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#include "pair_hbond_dreiding_morse_angleoffset.h" + +#include "atom.h" +#include "atom_vec.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "molecule.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +static constexpr int CHUNK = 8; + +/* ---------------------------------------------------------------------- */ + +PairHbondDreidingMorseAngleoffset::PairHbondDreidingMorseAngleoffset(LAMMPS *lmp) : + PairHbondDreidingMorse(lmp) { + + angle_offset_flag = 1; +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ + +void PairHbondDreidingMorseAngleoffset::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 12) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi,klo,khi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, lmp, Atom::ATOM); + + int donor_flag; + if (strcmp(arg[3],"i") == 0) donor_flag = 0; + else if (strcmp(arg[3],"j") == 0) donor_flag = 1; + else error->all(FLERR,"Incorrect args for pair coefficients"); + + double d0_one = utils::numeric(FLERR, arg[4], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[5], false, lmp); + double r0_one = utils::numeric(FLERR, arg[6], false, lmp); + + int ap_one = ap_global; + if (narg > 7) ap_one = utils::inumeric(FLERR, arg[7], false, lmp); + double cut_inner_one = cut_inner_global; + double cut_outer_one = cut_outer_global; + if (narg > 9) { + cut_inner_one = utils::numeric(FLERR, arg[8], false, lmp); + cut_outer_one = utils::numeric(FLERR, arg[9], false, lmp); + } + if (cut_inner_one>cut_outer_one) + error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); + double cut_angle_one = cut_angle_global; + if (narg > 10) cut_angle_one = utils::numeric(FLERR, arg[10], false, lmp) * MY_PI/180.0; + double angle_offset_one = angle_offset_global; + if (narg == 12) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[11], false, lmp)) * MY_PI/180.0; + if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0) + error->all(FLERR,"Illegal angle offset {}", angle_offset_one); + + // grow params array if necessary + + if (nparams == maxparam) { + maxparam += CHUNK; + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),"pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); + } + + params[nparams].d0 = d0_one; + params[nparams].alpha = alpha_one; + params[nparams].r0 = r0_one; + params[nparams].ap = ap_one; + params[nparams].cut_inner = cut_inner_one; + params[nparams].cut_outer = cut_outer_one; + params[nparams].cut_innersq = cut_inner_one*cut_inner_one; + params[nparams].cut_outersq = cut_outer_one*cut_outer_one; + params[nparams].cut_angle = cut_angle_one; + params[nparams].angle_offset = angle_offset_one; + params[nparams].denom_vdw = (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq); + + // flag type2param with either i,j = D,A or j,i = D,A + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) + for (int k = klo; k <= khi; k++) { + if (donor_flag == 0) type2param[i][j][k] = nparams; + else type2param[j][i][k] = nparams; + count++; + } + nparams++; + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} diff --git a/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.h b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.h new file mode 100644 index 0000000000..20d2a8698d --- /dev/null +++ b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.h @@ -0,0 +1,38 @@ +/* -*- 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 PAIR_CLASS +// clang-format off +PairStyle(hbond/dreiding/morse/angleoffset,PairHbondDreidingMorseAngleoffset); +// clang-format on +#else + +#ifndef LMP_PAIR_HBOND_DREIDING_MORSE_ANGLEOFFSET_H +#define LMP_PAIR_HBOND_DREIDING_MORSE_ANGLEOFFSET_H + +#include "pair_hbond_dreiding_morse.h" + +namespace LAMMPS_NS { + +class PairHbondDreidingMorseAngleoffset : public PairHbondDreidingMorse { + + public: + PairHbondDreidingMorseAngleoffset(class LAMMPS *); + void coeff(int, char **) override; + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index a1bf1ffe29..593aed827c 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -197,7 +197,7 @@ void PPPMGPU::compute(int eflag, int vflag) if (!success) error->one(FLERR,"Insufficient memory on accelerator"); if (flag != 0) - error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } // convert atoms from box to lamda coords diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 207d18d7aa..9efabdf465 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -22,11 +22,11 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "fix_wall_gran_region.h" #include "fix_neigh_history.h" +#include "fix_wall_gran_region.h" #include "force.h" -#include "granular_model.h" #include "gran_sub_mod_normal.h" +#include "granular_model.h" #include "input.h" #include "math_const.h" #include "memory.h" @@ -47,12 +47,11 @@ using MathConst::MY_PI; static constexpr double EPSILON = 1e-16; static constexpr double OVERLAP_LIMIT = 0.75; -enum {COMM_1, COMM_2}; +enum { COMM_1, COMM_2 }; /* ---------------------------------------------------------------------- */ -FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) +FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { comm_forward = 5; create_attribute = 1; @@ -64,8 +63,7 @@ FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : FixGranularMDR::~FixGranularMDR() { - if (id_fix && modify->nfix) - modify->delete_fix(id_fix); + if (id_fix && modify->nfix) modify->delete_fix(id_fix); delete[] id_fix; } @@ -84,7 +82,11 @@ void FixGranularMDR::post_constructor() { int tmp1, tmp2; id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); - modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz ghost yes", id_fix)); + modify->add_fix( + fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator " + "d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi " + "d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz ghost yes", + id_fix)); index_Ro = atom->find_custom("Ro", tmp1, tmp2); index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); @@ -110,64 +112,77 @@ void FixGranularMDR::post_constructor() void FixGranularMDR::setup_pre_force(int /*vflag*/) { pair = dynamic_cast(force->pair_match("granular", 1)); - if (pair == nullptr) - error->all(FLERR, "Must use pair granular with MDR model"); + if (!pair) error->all(FLERR, Error::NOLASTLINE, "Must use pair granular with MDR model"); - if (force->newton) - error->all(FLERR, "MDR contact model requires Newton off"); + if (force->newton) error->all(FLERR, Error::NOLASTLINE, "MDR contact model requires Newton off"); // Confirm all MDR models are consistent - class GranularModel *pair_model, *fix_model; + class GranularModel *pair_model; class GranularModel **models_list = pair->models_list; class GranSubModNormalMDR *norm_model = nullptr; for (int i = 0; i < pair->nmodels; i++) { pair_model = models_list[i]; if (pair_model->normal_model->name == "mdr") { if (norm_model != nullptr) - error->all(FLERR, "Cannot currently define multiple MDR normal models in the pairstyle"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot currently define multiple MDR normal models in the pairstyle"); norm_model = dynamic_cast(pair_model->normal_model); } else { - error->all(FLERR, "Cannot combine MDR normal model with a different normal model in the pairstyle"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot combine MDR normal model with a different normal model in the pairstyle"); } } if (norm_model == nullptr) - error->all(FLERR, "Must specify MDR normal model with pair granular"); + error->all(FLERR, Error::NOLASTLINE, "Must specify MDR normal model with pair granular"); psi_b_coeff = norm_model->psi_b; fix_wall_list = modify->get_fix_by_style("wall/gran/region"); class GranSubModNormalMDR *norm_model2; class FixWallGranRegion *fix; - for (int i = 0; i < fix_wall_list.size(); i++) { - if (!utils::strmatch(fix_wall_list[i]->style, "wall/gran/region")) - error->all(FLERR, "MDR model currently only supports fix wall/gran/region, not fix wall/gran"); + for (auto &ifix : fix_wall_list) { + if (!utils::strmatch(ifix->style, "wall/gran/region")) + error->all(FLERR, Error::NOLASTLINE, + "MDR model currently only supports fix wall/gran/region, not fix wall/gran"); - fix = dynamic_cast(fix_wall_list[i]); - if (fix->model->normal_model->name != "mdr") - error->all(FLERR, "Fix wall/gran/region must use an MDR normal model when using an MDR pair model"); + fix = dynamic_cast(ifix); + if (fix && fix->model->normal_model->name != "mdr") + error->all(FLERR, Error::NOLASTLINE, + "Fix wall/gran/region must use an MDR normal model when using an MDR pair model"); norm_model2 = dynamic_cast(fix->model->normal_model); - if (norm_model->E != norm_model2->E) - error->all(FLERR, "Young's modulus in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->E, norm_model2->E); + if (norm_model && norm_model2 && (norm_model->E != norm_model2->E)) + error->all( + FLERR, Error::NOLASTLINE, + "Young's modulus in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->E, norm_model2->E); if (norm_model->nu != norm_model2->nu) - error->all(FLERR, "Poisson's ratio in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->nu, norm_model2->nu); + error->all( + FLERR, Error::NOLASTLINE, + "Poisson's ratio in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->nu, norm_model2->nu); if (norm_model->Y != norm_model2->Y) - error->all(FLERR, "Yield stress in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->Y, norm_model2->Y); + error->all( + FLERR, Error::NOLASTLINE, + "Yield stress in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->Y, norm_model2->Y); if (norm_model->psi_b != norm_model2->psi_b) - error->all(FLERR, "Bulk response trigger in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->psi_b, norm_model2->psi_b); + error->all(FLERR, Error::NOLASTLINE, + "Bulk response trigger in pair style, {}, does not agree with value {} in fix " + "gran/wall/region", + norm_model->psi_b, norm_model2->psi_b); if (norm_model->CoR != norm_model2->CoR) - error->all(FLERR, "Coefficient of restitution in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->CoR, norm_model2->CoR); + error->all(FLERR, Error::NOLASTLINE, + "Coefficient of restitution in pair style, {}, does not agree with value {} in " + "fix gran/wall/region", + norm_model->CoR, norm_model2->CoR); } fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); - + if (!fix_history) + error->all(FLERR, Error::NOLASTLINE, "Cannot find fix storing granular history"); pre_force(0); } @@ -236,8 +251,7 @@ void FixGranularMDR::pre_force(int) if (psi_b_coeff < psi[i]) { const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); - if ((radius[i] + dR) < (1.5 * Ro[i])) - radius[i] += dR; + if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; } Acon0[i] = Acon1[i]; } @@ -272,18 +286,19 @@ void FixGranularMDR::pre_force(int) /* ---------------------------------------------------------------------- */ -int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { double **dvector = atom->dvector; int m = 0; if (comm_stage == COMM_1) { for (int i = 0; i < n; i++) { int j = list[i]; - buf[m++] = dvector[index_Vgeo][j]; // 2 - buf[m++] = dvector[index_Velas][j]; // 3 - buf[m++] = dvector[index_Acon0][j]; // 8 - buf[m++] = dvector[index_Atot][j]; // 10 - buf[m++] = dvector[index_psi][j]; // 13 + buf[m++] = dvector[index_Vgeo][j]; // 2 + buf[m++] = dvector[index_Velas][j]; // 3 + buf[m++] = dvector[index_Acon0][j]; // 8 + buf[m++] = dvector[index_Atot][j]; // 10 + buf[m++] = dvector[index_psi][j]; // 13 } } else { for (int i = 0; i < n; i++) { @@ -304,16 +319,14 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) if (comm_stage == COMM_1) { for (int i = first; i < last; i++) { - dvector[index_Vgeo][i] = buf[m++]; // 2 - dvector[index_Velas][i] = buf[m++]; // 3 - dvector[index_Acon0][i] = buf[m++]; // 8 - dvector[index_Atot][i] = buf[m++]; // 10 - dvector[index_psi][i] = buf[m++]; // 13 + dvector[index_Vgeo][i] = buf[m++]; // 2 + dvector[index_Velas][i] = buf[m++]; // 3 + dvector[index_Acon0][i] = buf[m++]; // 8 + dvector[index_Atot][i] = buf[m++]; // 10 + dvector[index_psi][i] = buf[m++]; // 13 } } else { - for (int i = first; i < last; i++) { - dvector[index_ddelta_bar][i] = buf[m++]; - } + for (int i = first; i < last; i++) { dvector[index_ddelta_bar][i] = buf[m++]; } } } @@ -333,27 +346,22 @@ void FixGranularMDR::set_arrays(int i) void FixGranularMDR::calculate_contact_penalty() { - NeighList * list = pair->list; + NeighList *list = pair->list; const int size_history = pair->get_size_history(); - int i, j, k, lv1, ii, jj, inum, jnum; + int i, j, k, ii, jj, inum, jnum; int *ilist, *jlist, *numneigh, **firstneigh; - int *touch, **firsttouch; - double *history, *history_ij, *history_ik, *history_jk, *history_kj; + double *history_ij, *history_ik, *history_jk, *history_kj; double *allhistory, *allhistory_j, *allhistory_k, **firsthistory; - bool touchflag = false; - double **x = atom->x; double *radius = atom->radius; - int nlocal = atom->nlocal; inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - firsttouch = fix_history->firstflag; firsthistory = fix_history->firstvalue; // zero existing penalties @@ -362,8 +370,7 @@ void FixGranularMDR::calculate_contact_penalty() i = ilist[ii]; allhistory = firsthistory[i]; jnum = numneigh[i]; - for (jj = 0; jj < jnum; jj++) - (&allhistory[size_history * jj])[PENALTY] = 0.0; + for (jj = 0; jj < jnum; jj++) (&allhistory[size_history * jj])[PENALTY] = 0.0; } // contact penalty calculation @@ -397,7 +404,7 @@ void FixGranularMDR::calculate_contact_penalty() const double delx_ik = x[k][0] - xtmp; const double dely_ik = x[k][1] - ytmp; const double delz_ik = x[k][2] - ztmp; - const double rsq_ik = delx_ik * delx_ik + dely_ik * dely_ik + delz_ik *delz_ik; + const double rsq_ik = delx_ik * delx_ik + dely_ik * dely_ik + delz_ik * delz_ik; const double r_ik = sqrt(rsq_ik); const double rinv_ik = 1.0 / r_ik; const double radk = radius[k]; @@ -409,7 +416,7 @@ void FixGranularMDR::calculate_contact_penalty() const double delx_jk = x[k][0] - x[j][0]; const double dely_jk = x[k][1] - x[j][1]; const double delz_jk = x[k][2] - x[j][2]; - const double rsq_jk = delx_jk * delx_jk + dely_jk * dely_jk + delz_jk *delz_jk; + const double rsq_jk = delx_jk * delx_jk + dely_jk * dely_jk + delz_jk * delz_jk; const double r_jk = sqrt(rsq_jk); const double rinv_jk = 1.0 / r_jk; const double radsum_jk = radj + radk; @@ -419,11 +426,11 @@ void FixGranularMDR::calculate_contact_penalty() // pull ij history history_ij = &allhistory[size_history * jj]; - double * pij = &history_ij[PENALTY]; // penalty for contact i and j + double *pij = &history_ij[PENALTY]; // penalty for contact i and j // pull ik history history_ik = &allhistory[size_history * kk]; - double * pik = &history_ik[PENALTY]; // penalty for contact i and k + double *pik = &history_ik[PENALTY]; // penalty for contact i and k // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central // if a & b are both local: @@ -435,7 +442,7 @@ void FixGranularMDR::calculate_contact_penalty() // This process requires newton off, or nlist may not include ab, ac, & bc const double r_max = MAX(r_ij, MAX(r_ik, r_jk)); - if (r_ij == r_max) { // the central particle is k + if (r_ij == r_max) { // the central particle is k const double enx_ki = -delx_ik * rinv_ik; const double eny_ki = -dely_ik * rinv_ik; const double enz_ki = -delz_ik * rinv_ik; @@ -444,7 +451,7 @@ void FixGranularMDR::calculate_contact_penalty() const double enz_kj = -delz_jk * rinv_jk; const double alpha = std::acos(enx_ki * enx_kj + eny_ki * eny_kj + enz_ki * enz_kj); pij[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); - } else if (r_ik == r_max) { // the central particle is j + } else if (r_ik == r_max) { // the central particle is j const double enx_ji = -delx_ij * rinv_ij; const double eny_ji = -dely_ij * rinv_ij; const double enz_ji = -delz_ij * rinv_ij; @@ -453,7 +460,7 @@ void FixGranularMDR::calculate_contact_penalty() const double enz_jk = delz_jk * rinv_jk; const double alpha = std::acos(enx_ji * enx_jk + eny_ji * eny_jk + enz_ji * enz_jk); pik[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); - } else { // the central particle is i + } else { // the central particle is i if (j < atom->nlocal || k < atom->nlocal) { const double enx_ij = delx_ij * rinv_ij; const double eny_ij = dely_ij * rinv_ij; @@ -465,16 +472,16 @@ void FixGranularMDR::calculate_contact_penalty() // don't know who owns the contact, k may be in j's nlist or vice versa // need to search both to find owner - double * pjk = nullptr; + double *pjk = nullptr; if (j < atom->nlocal) { - int * const jklist = firstneigh[j]; + int *const jklist = firstneigh[j]; const int jknum = numneigh[j]; for (int jk = 0; jk < jknum; jk++) { const int kneigh = jklist[jk] & NEIGHMASK; if (k == kneigh) { allhistory_j = firsthistory[j]; history_jk = &allhistory_j[size_history * jk]; - pjk = &history_jk[PENALTY]; // penalty for contact j and k + pjk = &history_jk[PENALTY]; // penalty for contact j and k break; } } @@ -482,21 +489,25 @@ void FixGranularMDR::calculate_contact_penalty() // check if j is in the neighbor list of k if (pjk == nullptr && k < atom->nlocal) { - int * const kjlist = firstneigh[k]; + int *const kjlist = firstneigh[k]; const int kjnum = numneigh[k]; for (int kj = 0; kj < kjnum; kj++) { const int jneigh = kjlist[kj] & NEIGHMASK; if (j == jneigh) { allhistory_k = firsthistory[k]; history_kj = &allhistory_k[size_history * kj]; - pjk = &history_kj[PENALTY]; // penalty for contact j and k + pjk = &history_kj[PENALTY]; // penalty for contact j and k break; } } } if (pjk == nullptr) - error->one(FLERR, "Contact between a pair of particles was detected by the MDR model, however it is not reflected in the neighbor lists. To solve this issue either build the neighbor lists more frequently or increase their size (e.g. increase the skin distance)."); + error->one(FLERR, + "Contact between a pair of particles was detected by the MDR model, " + "however it is not reflected in the neighbor lists. To solve this issue " + "either build the neighbor lists more frequently or increase their size " + "(e.g. increase the skin distance)."); pjk[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); } @@ -506,14 +517,13 @@ void FixGranularMDR::calculate_contact_penalty() } } - /* ---------------------------------------------------------------------- Calculate mean surface displacement increment for each particle ------------------------------------------------------------------------- */ void FixGranularMDR::mean_surf_disp() { - NeighList * list = pair->list; + NeighList *list = pair->list; const int size_history = pair->get_size_history(); int i, j, k, ii, jj, inum, jnum, itype, jtype; @@ -522,14 +532,13 @@ void FixGranularMDR::mean_surf_disp() double *history, *allhistory, **firsthistory; bool touchflag = false; - class GranularModel* model; - class GranularModel** models_list = pair->models_list; - int ** types_indices = pair->types_indices; + class GranularModel *model; + class GranularModel **models_list = pair->models_list; + int **types_indices = pair->types_indices; double **x = atom->x; int *type = atom->type; double *radius = atom->radius; - int nlocal = atom->nlocal; double *Acon0 = atom->dvector[index_Acon0]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; @@ -620,8 +629,10 @@ void FixGranularMDR::mean_surf_disp() double deltap = deltap0 + deltap1; - double delta0 = delta_geo0 + (deltap0 - delta_geo0) / (deltap - deltamax) * (delta - deltamax); - double delta1 = delta_geo1 + (deltap1 - delta_geo1) / (deltap - deltamax) * (delta - deltamax); + double delta0 = + delta_geo0 + (deltap0 - delta_geo0) / (deltap - deltamax) * (delta - deltamax); + double delta1 = + delta_geo1 + (deltap1 - delta_geo1) / (deltap - deltamax) * (delta - deltamax); double ddel0 = delta0 - delta0old; double ddel1 = delta1 - delta1old; @@ -655,46 +666,48 @@ void FixGranularMDR::update_fix_gran_wall() double *Acon0 = atom->dvector[index_Acon0]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; - for (int w = 0; w < fix_wall_list.size(); w++) { - FixWallGranRegion *fix = dynamic_cast(fix_wall_list[w]); - GranularModel *model = fix->model; - const int size_history = model->size_history; - Region *region = fix->region; + for (auto &ifix : fix_wall_list) { + FixWallGranRegion *fix = dynamic_cast(ifix); + if (fix) { + GranularModel *model = fix->model; + const int size_history = model->size_history; + Region *region = fix->region; - if (region->dynamic_check()) - region->prematch(); + if (region->dynamic_check()) region->prematch(); - for (i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - if (! region->match(x[i][0], x[i][1], x[i][2])) continue; + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (!region->match(x[i][0], x[i][1], x[i][2])) continue; - nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); + nc = region->surface(x[i][0], x[i][1], x[i][2], + radius[i] + model->pulloff_distance(radius[i], 0.0)); - if (nc == 0) { - fix->ncontact[i] = 0; - continue; - } - if (nc == 1) { - fix->c2r[0] = 0; - iwall = region->contact[0].iwall; - if (fix->ncontact[i] == 0) { - fix->ncontact[i] = 1; - fix->walls[i][0] = iwall; - for (m = 0; m < size_history; m++) fix->history_many[i][0] [m] = 0.0; - } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + if (nc == 0) { + fix->ncontact[i] = 0; + continue; + } + if (nc == 1) { + fix->c2r[0] = 0; + iwall = region->contact[0].iwall; + if (fix->ncontact[i] == 0) { + fix->ncontact[i] = 1; + fix->walls[i][0] = iwall; + for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; + } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + fix->update_contacts(i, nc); + } else fix->update_contacts(i, nc); - } else - fix->update_contacts(i, nc); - // process current contacts - for (int ic = 0; ic < nc; ic++) { - const double wij = 1.0; - if (Acon0[i] != 0.0) { - const double delta = radius[i] - region->contact[ic].r; - const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; - const double ddelta = delta - delta_offset0; - const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij * Ac_offset0 / Acon0[i] * ddelta; + // process current contacts + for (int ic = 0; ic < nc; ic++) { + const double wij = 1.0; + if (Acon0[i] != 0.0) { + const double delta = radius[i] - region->contact[ic].r; + const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; + const double ddelta = delta - delta_offset0; + const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; + ddelta_bar[i] += wij * Ac_offset0 / Acon0[i] * ddelta; + } } } } diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index a26d846f5c..226d26d86b 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -560,7 +560,6 @@ double GranSubModNormalMDR::calculate_forces() double *dRdenominator = atom->dvector[index_dRdenominator]; double *Acon0 = atom->dvector[index_Acon0]; double *Acon1 = atom->dvector[index_Acon1]; - double *Atot = atom->dvector[index_Atot]; double *Atot_sum = atom->dvector[index_Atot_sum]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; double *psi = atom->dvector[index_psi]; @@ -668,7 +667,6 @@ double GranSubModNormalMDR::calculate_forces() // temporary i and j indices const int i = gm->i; - const int j = gm->j; // geometric property definitions const double Ro = Rinitial[i]; // initial radius @@ -773,7 +771,6 @@ double GranSubModNormalMDR::calculate_forces() double Ainvsq = Ainv * Ainv; double Asq = A * A; - double A3 = Asq * A; double A4 = Asq * Asq; double Binv = 1.0 / B; @@ -919,7 +916,6 @@ double GranSubModNormalMDR::calculate_forces() const double eps_bar_contact = (fx * bx + fy * by + fz * bz) / (3 * kappa * Velas[i]); if (history_update) eps_bar[i] += eps_bar_contact; - double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if (history_update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0) { const double Vo = FOURTHIRDS * MY_PI * pow(Ro, 3); dRnumerator[i] -= Vo * (eps_bar_contact - *eps_bar_offset); diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp index 150d3913bc..7e82d3a63b 100644 --- a/src/INTEL/fix_intel.cpp +++ b/src/INTEL/fix_intel.cpp @@ -210,7 +210,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // nomp is user setting, default = 0 #if defined(_OPENMP) - #if defined(__INTEL_COMPILER) + #if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) kmp_set_blocktime(0); #endif if (nomp != 0) { @@ -449,8 +449,8 @@ void FixIntel::pair_init_check(const bool cdmessage) __INTEL_COMPILER_BUILD_DATE < 20141023) error->warning(FLERR,"Unsupported Intel Compiler."); #endif - #if !defined(__INTEL_COMPILER) - error->warning(FLERR,"Unsupported Intel Compiler."); + #if !defined(__INTEL_COMPILER) && !defined(__INTEL_LLVM_COMPILER) + error->warning(FLERR,"Unsupported Intel Compiler."); #endif } diff --git a/src/INTEL/intel_intrinsics_airebo.h b/src/INTEL/intel_intrinsics_airebo.h index 41b147ae3c..298dc45360 100644 --- a/src/INTEL/intel_intrinsics_airebo.h +++ b/src/INTEL/intel_intrinsics_airebo.h @@ -1,6 +1,6 @@ // clang-format off #ifndef LMP_INTEL_AIREBO_SCALAR -# ifdef __INTEL_COMPILER +# if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) # if defined(__MIC__) || defined(__AVX512F__) # define LMP_INTEL_AIREBO_512 # elif defined(__AVX__) diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h index 2c4b9a0c1b..50d0cd6b5d 100644 --- a/src/INTEL/intel_preprocess.h +++ b/src/INTEL/intel_preprocess.h @@ -20,7 +20,6 @@ #ifdef __INTEL_LLVM_COMPILER #define USE_OMP_SIMD -#define __INTEL_COMPILER __INTEL_LLVM_COMPILER #define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER // Indicate to vectorizer that it is safe to use dword indexed gather #define IP_PRE_dword_index(i) ((i) & NEIGHMASK) @@ -28,7 +27,7 @@ #define IP_PRE_dword_index(i) i #endif -#ifdef __INTEL_COMPILER +#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) #define LMP_SIMD_COMPILER #if (__INTEL_COMPILER_BUILD_DATE > 20160720) #define LMP_INTEL_USE_SIMDOFF @@ -87,7 +86,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, #define INTEL_P3M_MAXORDER 8 #define INTEL_P3M_ALIGNED_MAXORDER 8 -#ifdef __INTEL_COMPILER +#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) #ifdef __AVX__ #undef INTEL_VECTOR_WIDTH #define INTEL_VECTOR_WIDTH 8 diff --git a/src/INTEL/npair_bin_ghost_intel.cpp b/src/INTEL/npair_bin_ghost_intel.cpp index 1210f33b9a..6fc3e99df3 100644 --- a/src/INTEL/npair_bin_ghost_intel.cpp +++ b/src/INTEL/npair_bin_ghost_intel.cpp @@ -48,7 +48,7 @@ void NPairFullBinGhostIntel::build(NeighList *list) #endif if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/INTEL/npair_bin_intel.cpp b/src/INTEL/npair_bin_intel.cpp index f4942022ec..314b539fa5 100644 --- a/src/INTEL/npair_bin_intel.cpp +++ b/src/INTEL/npair_bin_intel.cpp @@ -41,7 +41,7 @@ NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) : void NPairHalfBinNewtonIntel::build(NeighList *list) { if (nstencil / 2 > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) @@ -123,7 +123,7 @@ NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) : void NPairHalfBinNewtonTriIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) @@ -202,7 +202,7 @@ NPairFullBinIntel::NPairFullBinIntel(LAMMPS *lmp) : NPairIntel(lmp) {} void NPairFullBinIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/INTEL/npair_full_bin_intel.cpp b/src/INTEL/npair_full_bin_intel.cpp index 285ed35ec9..038e50ab0b 100644 --- a/src/INTEL/npair_full_bin_intel.cpp +++ b/src/INTEL/npair_full_bin_intel.cpp @@ -38,7 +38,7 @@ NPairFullBinIntel::NPairFullBinIntel(LAMMPS *lmp) : NPairIntel(lmp) {} void NPairFullBinIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp index dcfb66e05f..9929fb9a21 100644 --- a/src/INTEL/npair_intel.cpp +++ b/src/INTEL/npair_intel.cpp @@ -777,14 +777,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, int * _noalias jlist = firstneigh[i]; int jnum = numneigh[i]; if (!THREE) IP_PRE_neighbor_pad(jnum, offload); - #if __INTEL_COMPILER+0 > 1499 -#if defined(USE_OMP_SIMD) + #if (__INTEL_COMPILER+0 > 1499) || __INTEL_LLVM_COMPILER + #if defined(USE_OMP_SIMD) #pragma omp simd reduction(max:vlmax,vgmax) \ reduction(min:vlmin, vgmin) -#else + #else #pragma simd reduction(max:vlmax,vgmax) \ reduction(min:vlmin, vgmin) -#endif + #endif #pragma vector aligned #endif for (int jj = 0; jj < jnum; jj++) { diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp index 35a091aef2..fcc9e6b700 100644 --- a/src/INTEL/pair_sw_intel.cpp +++ b/src/INTEL/pair_sw_intel.cpp @@ -1131,8 +1131,7 @@ void PairSWIntel::init_style() #if defined(__INTEL_COMPILER) if (__INTEL_COMPILER_BUILD_DATE < 20141023) - error->all(FLERR, "Intel compiler versions before " - "15 Update 1 not supported for sw/intel"); + error->all(FLERR, "Intel compiler versions before 15 Update 1 not supported for sw/intel"); #endif } diff --git a/src/INTEL/pair_tersoff_intel.cpp b/src/INTEL/pair_tersoff_intel.cpp index 758eca21ec..67e1d981f4 100644 --- a/src/INTEL/pair_tersoff_intel.cpp +++ b/src/INTEL/pair_tersoff_intel.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; // Currently the Intel compiler is required for this pair style. -#ifdef __INTEL_COMPILER +#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) #ifdef _LMP_INTEL_OFFLOAD #pragma offload_attribute(push,target(mic)) diff --git a/src/INTEL/pair_tersoff_intel.h b/src/INTEL/pair_tersoff_intel.h index abbca51809..cffc32d02a 100644 --- a/src/INTEL/pair_tersoff_intel.h +++ b/src/INTEL/pair_tersoff_intel.h @@ -15,7 +15,7 @@ #ifdef PAIR_CLASS // clang-format off // Currently the Intel compilers are required for this pair style. -#ifdef __INTEL_COMPILER +#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) PairStyle(tersoff/intel,PairTersoffIntel); #endif // clang-format on @@ -28,7 +28,7 @@ PairStyle(tersoff/intel,PairTersoffIntel); #include "pair.h" #include "pair_tersoff.h" -#ifdef __INTEL_COMPILER +#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) namespace LAMMPS_NS { diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index 9c97936897..8053036112 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -777,7 +777,7 @@ void PPPMDispIntel::particle_map_intel(double delx, double dely, double delz, } } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 65d2ffd43d..8d46cc28e9 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -404,7 +404,7 @@ void PPPMIntel::particle_map(IntelBuffers *buffers) } } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp index cfd7e5a582..e324976f30 100644 --- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp +++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp @@ -217,15 +217,6 @@ void ComputeGaussianGridLocalKokkos::operator() (TagComputeGaussianG // extract grid index int igrid = ii + chunk_offset; - // get a pointer to scratch memory - // This is used to cache whether or not an atom is within the cutoff. - // If it is, type_cache is assigned to the atom type. - // If it's not, it's assigned to -1. - const int tile_size = ntotal; //max_neighs; // number of elements per thread - const int team_rank = team.team_rank(); - const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team - int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift; - // convert to grid indices int iz = igrid/(xlen*ylen); @@ -279,16 +270,6 @@ void ComputeGaussianGridLocalKokkos::operator() (TagComputeGaussianG d_alocal(igrid, 4) = ytmp; d_alocal(igrid, 5) = ztmp; - // currently, all grid points are type 1 - // not clear what a better choice would be - const int itype = 1; - int ielem = 0; - ielem = d_map[itype]; - const double radi = d_radelem[ielem]; - - // Compute the number of neighbors, store rsq - int ninside = 0; - // Looping over ntotal for now. for (int j = 0; j < ntotal; j++){ const F_FLOAT dx = x(j,0) - xtmp; diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 4dc4029d12..27c30b0603 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -174,12 +174,6 @@ class PairSNAPKokkos : public PairSNAP { void compute(int, int) override; double memory_usage() override; - template - void check_team_size_for(int, int&); - - template - void check_team_size_reduce(int, int&); - // CPU and GPU backend template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 17ce8e1c9d..03daa14e01 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -164,10 +164,6 @@ void PairSNAPKokkos::compute(int eflag_in, max_neighs = 0; Kokkos::parallel_reduce("PairSNAPKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Max(max_neighs)); - int team_size_default = 1; - if constexpr (!host_flag) - team_size_default = 32;//max_neighs; - if (beta_max < inum) { beta_max = inum; // padded allocation, similar to within grow_rij @@ -198,8 +194,7 @@ void PairSNAPKokkos::compute(int eflag_in, // ComputeNeigh if constexpr (host_flag) { - int team_size = team_size_default; - check_team_size_for(chunk_size,team_size); + int team_size = 1; typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size,vector_length); Kokkos::parallel_for("ComputeNeighCPU",policy_neigh,*this); } else { @@ -1348,30 +1343,6 @@ double PairSNAPKokkos::memory_usage() return bytes; } -/* ---------------------------------------------------------------------- */ - -template -template -void PairSNAPKokkos::check_team_size_for(int inum, int &team_size) { - int team_size_max; - - team_size_max = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag()); - - if (team_size*vector_length > team_size_max) - team_size = team_size_max/vector_length; -} - -template -template -void PairSNAPKokkos::check_team_size_reduce(int inum, int &team_size) { - int team_size_max; - - team_size_max = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelReduceTag()); - - if (team_size*vector_length > team_size_max) - team_size = team_size_max/vector_length; -} - template template int PairSNAPKokkos::scratch_size_helper(int values_per_team) { diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 1bc7d4fe89..34c3d7579e 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1146,7 +1146,8 @@ void PPPMKokkos::particle_map() k_flag.template modify(); k_flag.template sync(); - if (k_flag.h_view()) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (k_flag.h_view()) + error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } template diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 60e9776039..da30b350e6 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -56,10 +56,10 @@ class RandPoolWrap : protected Pointers { RandWrap rand_wrap; +#ifndef LMP_KOKKOS_GPU typedef Kokkos::Experimental::UniqueToken< LMPHostType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type; -#ifndef LMP_KOKKOS_GPU unique_token_type unique_token; int tid = (int) unique_token.acquire(); rand_wrap.rng = random_thr[tid]; diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 622ef0b8ae..36da303499 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -896,14 +896,12 @@ void SNAKokkos::compute_bi(const int& iato if constexpr (chemsnap) { int itriple = 0; - int idouble = 0; for (int elem1 = 0; elem1 < nelements; elem1++) { for (int elem2 = 0; elem2 < nelements; elem2++) { for (int elem3 = 0; elem3 < nelements; elem3++) { blist(iatom, itriple, jjb) = evaluate_bi(j, jjz, jju, iatom, elem1, elem2, elem3); itriple++; } // end loop over elem3 - idouble++; } // end loop over elem2 } // end loop over elem1 } else { diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 024772e07b..72e35ae9f3 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -77,11 +77,12 @@ MSM::MSM(LAMMPS *lmp) void MSM::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + if (narg < 1) + utils::missing_cmd_args(FLERR, fmt::format("kspace_style {}", force->kspace_style), error); accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); if (accuracy_relative > 1.0) - error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + error->all(FLERR, 1, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative, force->kspace_style); } @@ -124,17 +125,17 @@ void MSM::init() triclinic_check(); if (domain->dimension == 2) - error->all(FLERR,"Cannot (yet) use MSM with 2d simulation"); + error->all(FLERR, Error::NOLASTLINE, "Cannot (yet) use MSM with 2d simulation"); if (comm->style != Comm::BRICK) - error->universe_all(FLERR,"MSM can only currently be used with comm_style brick"); - - if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); + error->all(FLERR, Error::NOLASTLINE, "MSM can only currently be used with comm_style brick"); + if (!atom->q_flag) + error->all(FLERR, Error::NOLASTLINE, "Kspace style requires atom attribute q"); if ((slabflag == 1) && (me == 0)) - error->warning(FLERR,"Slab correction not needed for MSM"); + error->warning(FLERR, "Slab correction not needed for MSM"); if ((order < 4) || (order > 10) || (order%2 != 0)) - error->all(FLERR,"MSM order must be 4, 6, 8, or 10"); + error->all(FLERR, Error::NOLASTLINE, "MSM order must be 4, 6, 8, or 10"); // compute two charge force @@ -148,7 +149,7 @@ void MSM::init() int itmp; auto p_cutoff = (double *) force->pair->extract("cut_coul",itmp); if (p_cutoff == nullptr) - error->all(FLERR,"KSpace style is incompatible with Pair style"); + error->all(FLERR, Error::NOLASTLINE, "KSpace style is incompatible with Pair style"); cutoff = *p_cutoff; // compute qsum & qsqsum and error if not charge-neutral @@ -218,7 +219,7 @@ double MSM::estimate_1d_error(double h, double prd) cprime = 1.0/630.0; error_scaling = 0.013520855; } else { - error->all(FLERR,"MSM order must be 4, 6, 8, or 10"); + error->all(FLERR, Error::NOLASTLINE, "MSM order must be 4, 6, 8, or 10"); } // equation 4.1 from Hardy's thesis @@ -284,7 +285,8 @@ void MSM::setup() // change_box may trigger MSM::setup() before MSM::init() was called // error out and request full initialization. - if (!delxinv) error->all(FLERR, "MSM must be fully initialized for this operation"); + if (!delxinv) + error->all(FLERR, Error::NOLASTLINE, "MSM must be fully initialized for this operation"); double *prd; double a = cutoff; @@ -390,8 +392,8 @@ void MSM::compute(int eflag, int vflag) if (scalar_pressure_flag && vflag_either) { if (vflag_atom) - error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' to obtain " - "per-atom virial with kspace_style MSM"); + error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' to obtain " + "per-atom virial with kspace_style MSM"); // must switch on global energy computation if not already on @@ -942,7 +944,7 @@ void MSM::deallocate_levels() void MSM::set_grid_global() { if (accuracy_relative <= 0.0) - error->all(FLERR,"KSpace accuracy must be > 0"); + error->all(FLERR, Error::NOLASTLINE, "KSpace accuracy must be > 0"); double xprd = domain->xprd; double yprd = domain->yprd; @@ -1092,7 +1094,7 @@ void MSM::set_grid_global() levels = MAX(xlevels,ylevels); levels = MAX(levels,zlevels); - if (levels > MAX_LEVELS) error->all(FLERR,"Too many MSM grid levels"); + if (levels > MAX_LEVELS) error->all(FLERR, Error::NOLASTLINE, "Too many MSM grid levels"); // need at least 2 MSM levels for periodic systems @@ -1130,7 +1132,7 @@ void MSM::set_grid_global() } if (nx_msm[0] >= OFFSET || ny_msm[0] >= OFFSET || nz_msm[0] >= OFFSET) - error->all(FLERR,"MSM grid is too large"); + error->all(FLERR, Error::NOLASTLINE, "MSM grid is too large"); // compute number of extra grid points needed for non-periodic boundary conditions // need to always do this, so we can handle the case of switching from periodic @@ -1440,7 +1442,7 @@ void MSM::particle_map() int flag = 0; if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) - error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); + error->one(FLERR, Error::NOLASTLINE, "Non-numeric box dimensions - simulation unstable"); for (int i = 0; i < nlocal; i++) { @@ -1463,7 +1465,9 @@ void MSM::particle_map() nz+nlower < nzlo_out[0] || nz+nupper > nzhi_out[0]) flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM"); + if (flag) + error->one(FLERR, Error::NOLASTLINE, "Out of range atoms - cannot compute MSM{}", + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 93a9ff4a46..60aebc0f60 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -335,7 +335,7 @@ void MSMCG::particle_map() flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index c8440e4e9b..611e29360b 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -150,11 +150,12 @@ PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp), void PPPM::settings(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); + if (narg < 1) + utils::missing_cmd_args(FLERR,fmt::format("kspace_style {}", force->kspace_style), error); accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); if (accuracy_relative > 1.0) - error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", + error->all(FLERR, 1, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative, force->kspace_style); } @@ -1829,7 +1830,7 @@ void PPPM::particle_map() flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index 2dd5d7157e..5e244c8a37 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -304,7 +304,7 @@ void PPPMCG::particle_map() flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index d55b349935..8ff2ae2635 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -4252,7 +4252,7 @@ void PPPMDisp::particle_map(double delx, double dely, double delz, flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 9e2184f2a9..a07387443b 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -100,7 +100,7 @@ void PPPMDispTIP4P::particle_map_c(double delx, double dely, double delz, flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index bd3cf39dad..4d0fb7f20a 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -699,7 +699,7 @@ void PPPMStagger::particle_map() flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index 2a34db2b77..0ece29768e 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -98,7 +98,7 @@ void PPPMTIP4P::particle_map() int flag_all; MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world); - if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index 9c0ba2bee9..4138e9c31b 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -137,7 +137,7 @@ void PairMEAM::compute(int eflag, int vflag) comm->reverse_comm(this); meam_inst->meam_dens_final(nlocal, eflag_either, eflag_global, eflag_atom, &eng_vdwl, eatom, ntype, type, map, scale, errorflag); - if (errorflag) error->one(FLERR, "MEAM library error {}", errorflag); + if (errorflag) error->one(FLERR, Error::NOLASTLINE, "MEAM library error {}", errorflag); comm->forward_comm(this); @@ -201,16 +201,17 @@ void PairMEAM::coeff(int narg, char **arg) if (!allocated) allocate(); - if (narg < 6) error->all(FLERR, "Incorrect args for pair style {} coefficients", myname); + if (narg < 6) + utils::missing_cmd_args(FLERR, fmt::format("pair style {} coefficients", myname), error); - // check for presence of first meam file +// check for presence of first meam file std::string lib_file = utils::get_potential_file_path(arg[2]); if (lib_file.empty()) { if (msmeamflag) - error->all(FLERR, "Cannot open MS-MEAM library file {}", lib_file); + error->all(FLERR, 2, "Cannot open MS-MEAM library file {}", lib_file); else - error->all(FLERR, "Cannot open MEAM library file {}", lib_file); + error->all(FLERR, 2, "Cannot open MEAM library file {}", lib_file); } // find meam parameter file in arguments: @@ -233,12 +234,13 @@ void PairMEAM::coeff(int narg, char **arg) } if (paridx < 0) { if (msmeamflag) - error->all(FLERR, "No MS-MEAM parameter file in pair coefficients"); + error->all(FLERR, Error::NOPOINTER, "No MS-MEAM parameter file in pair coefficients"); else - error->all(FLERR, "No MEAM parameter file in pair coefficients"); + error->all(FLERR, Error::NOPOINTER, "No MEAM parameter file in pair coefficients"); } if ((narg - paridx - 1) != atom->ntypes) - error->all(FLERR, "Incorrect args for pair style {} coefficients", myname); + error->all(FLERR, Error::NOPOINTER, "Expected {} but found {} args for pair style {} " + "coefficients", 1 + paridx + atom->ntypes, narg, myname); // MEAM element names between 2 filenames // nlibelements = # of MEAM elements @@ -260,9 +262,7 @@ void PairMEAM::coeff(int narg, char **arg) if (std::any_of(libelements.begin(), libelements.end(), [&](const std::string &elem) { return elem == arg[i + 3]; })) - error->all(FLERR, "Must not extract the same element ({}) from MEAM library twice. ", - arg[i + 3]); - + error->all(FLERR, i + 3, "Must not extract the same element from MEAM library twice"); libelements.emplace_back(arg[i + 3]); mass.push_back(0.0); } @@ -271,7 +271,7 @@ void PairMEAM::coeff(int narg, char **arg) // pass all parameters to MEAM package // tell MEAM package that setup is done - read_files(lib_file, par_file); + read_files(lib_file, par_file, 3 + nlibelements); meam_inst->meam_setup_done(&cutmax); // read args that map atom types to MEAM elements @@ -287,7 +287,7 @@ void PairMEAM::coeff(int narg, char **arg) else if (strcmp(arg[i], "NULL") == 0) map[m] = -1; else - error->all(FLERR, "Incorrect args for pair style {} coefficients", myname); + error->all(FLERR, i, "Incorrect element mapping for pair style {} coefficients", myname); } // clear setflag since coeff() called once with I,J = * * @@ -311,7 +311,9 @@ void PairMEAM::coeff(int narg, char **arg) } } - if (count == 0) error->all(FLERR, "Incorrect args for pair style {} coefficients", myname); + if (count == 0) + error->all(FLERR, Error::NOPOINTER, "Incorrect element map for pair style {} coefficients", + myname); } /* ---------------------------------------------------------------------- @@ -320,7 +322,8 @@ void PairMEAM::coeff(int narg, char **arg) void PairMEAM::init_style() { - if (force->newton_pair == 0) error->all(FLERR, "Pair style {} requires newton pair on", myname); + if (force->newton_pair == 0) + error->all(FLERR, Error::NOLASTLINE, "Pair style {} requires newton pair on", myname); // need a full and a half neighbor list @@ -354,10 +357,10 @@ double PairMEAM::init_one(int i, int j) /* ---------------------------------------------------------------------- */ -void PairMEAM::read_files(const std::string &globalfile, const std::string &userfile) +void PairMEAM::read_files(const std::string &globalfile, const std::string &userfile, int uidx) { read_global_meam_file(globalfile); - read_user_meam_file(userfile); + read_user_meam_file(userfile, uidx); } /* ---------------------------------------------------------------------- */ @@ -431,7 +434,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile) std::string lattice_type = values.next_string(); if (!MEAM::str_to_lat(lattice_type, true, lat[index])) - error->one(FLERR, "Unrecognized lattice type in MEAM library file: {}", lattice_type); + error->one(FLERR, 4, "Unrecognized lattice type in MEAM library file: {}", lattice_type); // store parameters @@ -464,15 +467,15 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile) ibar[index] = values.next_int(); if (!isone(t0[index])) - error->one(FLERR, "Unsupported parameter in MEAM library file: t0 != 1"); + error->one(FLERR, 4, "Unsupported parameter in MEAM library file: t0 != 1"); // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error if (z[index] != MEAM::get_Zij(lat[index])) - error->one(FLERR, "Mismatched parameter in MEAM library file: z != lat"); + error->one(FLERR, 4, "Mismatched parameter in MEAM library file: z != lat"); nset++; } catch (TokenizerException &e) { - error->one(FLERR, e.what()); + error->one(FLERR, 4, e.what()); } } @@ -485,7 +488,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile) msg += " "; msg += libelements[i]; } - error->one(FLERR, msg); + error->one(FLERR, 4, msg); } } @@ -539,7 +542,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile) /* ---------------------------------------------------------------------- */ -void PairMEAM::read_user_meam_file(const std::string &userfile) +void PairMEAM::read_user_meam_file(const std::string &userfile, int uidx) { // done if user param file is "NULL" @@ -584,14 +587,15 @@ 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, uidx, "Keyword {} in MEAM parameter file {}:{} not recognized", keyword, userfile, lineno); 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()); + error->all(FLERR, uidx, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, + e.what()); } // map lattce_meam value to an integer @@ -599,14 +603,14 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) 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 {}:{}", + error->all(FLERR, uidx, "Unrecognized lattice type {} in MEAM parameter file {}:{}", lattice_type, userfile, lineno); value = latt; } else { try { value = values.next_double(); } catch (std::exception &e) { - error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, + error->all(FLERR, uidx, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, e.what()); } } @@ -619,7 +623,7 @@ 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 {} {}", userfile, lineno, + error->all(FLERR, uidx, "Error in MEAM parameter file {}:{}: keyword {} {}", userfile, lineno, keyword, descr[errorflag]); } } diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h index 3d50ca9368..e736aa06d5 100644 --- a/src/MEAM/pair_meam.h +++ b/src/MEAM/pair_meam.h @@ -54,9 +54,9 @@ class PairMEAM : public Pair { double **scale; // scaling factor for adapt void allocate(); - void read_files(const std::string &, const std::string &); + void read_files(const std::string &, const std::string &, int); void read_global_meam_file(const std::string &); - void read_user_meam_file(const std::string &); + void read_user_meam_file(const std::string &, int); void neigh_strip(int, int *, int *, int **); }; diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp index cca2025a61..13a451cf6c 100644 --- a/src/MISC/fix_imd.cpp +++ b/src/MISC/fix_imd.cpp @@ -768,8 +768,7 @@ void FixIMD::setup(int) { if (imd_version == 2) { setup_v2(); - } - else { + } else { setup_v3(); } } @@ -914,11 +913,9 @@ void FixIMD::setup_v3() struct commdata *buf = nullptr; if (imdsinfo->coords) { buf = static_cast(coord_data); - } - else if (imdsinfo->velocities) { + } else if (imdsinfo->velocities) { buf = static_cast(vel_data); - } - else if (imdsinfo->forces) { + } else if (imdsinfo->forces) { buf = static_cast(force_data); } @@ -1025,8 +1022,7 @@ void FixIMD::post_force(int /*vflag*/) fflush(screen); if (imd_version == 2) { handle_step_v2(); - } - else if (imd_version == 3) { + } else if (imd_version == 3) { handle_client_input_v3(); } @@ -1493,8 +1489,7 @@ void FixIMD::handle_client_input_v3() { /* Change IMD waiting behavior mid-session */ if (length) { nowait_flag = 0; - } - else { + } else { nowait_flag = 1; } break; @@ -1626,7 +1621,7 @@ void FixIMD::handle_output_v3() { } } - int ntotal, nmax, nme=0; + int ntotal, nme=0; for (int i=0; i < nlocal; ++i) if (mask[i] & groupbit) ++nme; @@ -1672,21 +1667,19 @@ void FixIMD::handle_output_v3() { if (domain->triclinic) { buf[idx].tag = tag[i]; - buf[idx].x = x[i][0]; + ix * xprd + iy * xy + iz * xz; - buf[idx].y = x[i][1]; + iy * yprd + iz * yz; - buf[idx].z = x[i][2]; + iz * zprd; - } - else { + buf[idx].x = x[i][0] + ix * xprd + iy * xy + iz * xz; + buf[idx].y = x[i][1] + iy * yprd + iz * yz; + buf[idx].z = x[i][2] + iz * zprd; + } else { buf[idx].tag = tag[i]; - buf[idx].x = x[i][0]; + ix * xprd; - buf[idx].y = x[i][1]; + iy * yprd; - buf[idx].z = x[i][2]; + iz * zprd; + buf[idx].x = x[i][0] + ix * xprd; + buf[idx].y = x[i][1] + iy * yprd; + buf[idx].z = x[i][2] + iz * zprd; } ++idx; } } - } - else { + } else { for (int i = 0; i < nlocal; ++i) { if (mask[i] & groupbit) { buf[idx].tag = tag[i]; @@ -2057,10 +2050,11 @@ static int32 imd_readn(void *s, char *ptr, int32 n) { nleft = n; while (nleft > 0) { if ((nread = imdsock_read(s, ptr, nleft)) < 0) { - if (errno == EINTR) + if (errno == EINTR) { nread = 0; /* and call read() again */ - else + } else { return -1; + } } else if (nread == 0) break; /* EOF */ nleft -= nread; @@ -2078,10 +2072,11 @@ static int32 imd_writen(void *s, const char *ptr, int32 n) { nleft = n; while (nleft > 0) { if ((nwritten = imdsock_write(s, ptr, nleft)) <= 0) { - if (errno == EINTR) + if (errno == EINTR) { nwritten = 0; - else + } else { return -1; + } } nleft -= nwritten; ptr += nwritten; diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 8decae5aca..1fe19bc30c 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -397,10 +397,11 @@ void PairSRP::coeff(int narg, char **arg) error->all(FLERR,"PairSRP: Incorrect args for pair coeff"); if (!allocated) allocate(); - if (btype_str.size() > 0) + if (btype_str.size() > 0) { btype = utils::expand_type_int(FLERR, btype_str, Atom::BOND, lmp); - if ((btype > atom->nbondtypes) || (btype <= 0)) - error->all(FLERR,"Invalid bond type {} for pair style srp", btype); + if ((btype > atom->nbondtypes) || (btype <= 0)) + error->all(FLERR,"Invalid bond type {} for pair style srp", btype); + } if (bptype_str.size() > 0) bptype = utils::expand_type_int(FLERR, bptype_str, Atom::ATOM, lmp); diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 4536cc8e05..fd0e61edd2 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Tod A Pascal (Caltech) + Contributing authors: Tod A Pascal (Caltech), Don Xu/EiPi Fun ------------------------------------------------------------------------- */ #include "pair_hbond_dreiding_lj.h" @@ -55,6 +55,9 @@ PairHbondDreidingLJ::PairHbondDreidingLJ(LAMMPS *lmp) : Pair(lmp) nextra = 2; pvector = new double[2]; + + angle_offset_flag = 0; + angle_offset_global = 0.0; } /* ---------------------------------------------------------------------- */ @@ -82,7 +85,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) tagint tagprev; double delx,dely,delz,rsq,rsq1,rsq2,r1,r2; double factor_hb,force_angle,force_kernel,evdwl,eng_lj,ehbond,force_switch; - double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2,d; + double c,s,a,b,d,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double fi[3],fj[3],delr1[3],delr2[3]; double r2inv,r10inv; double switch1,switch2; @@ -178,6 +181,13 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) { s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; @@ -186,15 +196,12 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) r2inv = 1.0/rsq; r10inv = r2inv*r2inv*r2inv*r2inv*r2inv; - force_kernel = r10inv*(pm.lj1*r2inv - pm.lj2)*r2inv * - powint(c,pm.ap); - force_angle = pm.ap * r10inv*(pm.lj3*r2inv - pm.lj4) * - powint(c,pm.ap-1)*s; + force_kernel = r10inv*(pm.lj1*r2inv - pm.lj2)*r2inv * powint(c,pm.ap); + force_angle = pm.ap * r10inv*(pm.lj3*r2inv - pm.lj4) * powint(c,pm.ap-1)*s; + force_switch = 0.0; eng_lj = r10inv*(pm.lj3*r2inv - pm.lj4); - force_switch=0.0; - if (rsq > pm.cut_innersq) { switch1 = (pm.cut_outersq-rsq) * (pm.cut_outersq-rsq) * (pm.cut_outersq + 2.0*rsq - 3.0*pm.cut_innersq) / @@ -300,12 +307,19 @@ void PairHbondDreidingLJ::allocate() void PairHbondDreidingLJ::settings(int narg, char **arg) { - if (narg != 4) error->all(FLERR,"Illegal pair_style command"); + + // narg = 4 for standard form, narg = 5 or 6 if angleoffset LJ or Morse variants respectively (from EXTRA-MOLECULE) + if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_style command"); ap_global = utils::inumeric(FLERR,arg[0],false,lmp); cut_inner_global = utils::numeric(FLERR,arg[1],false,lmp); cut_outer_global = utils::numeric(FLERR,arg[2],false,lmp); cut_angle_global = utils::numeric(FLERR,arg[3],false,lmp) * MY_PI/180.0; + + // update when using angleoffset variant + if (angle_offset_flag) { + angle_offset_global = (180.0 - utils::numeric(FLERR, arg[4], false, lmp)) * MY_PI/180.0; + } } /* ---------------------------------------------------------------------- @@ -314,8 +328,14 @@ void PairHbondDreidingLJ::settings(int narg, char **arg) void PairHbondDreidingLJ::coeff(int narg, char **arg) { - if (narg < 6 || narg > 10) + // account for angleoffset variant in EXTRA-MOLECULE + int maxarg = 10; + if (angle_offset_flag == 1) maxarg = 11; + + // check settings + if (narg < 6 || narg > maxarg) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); int ilo,ihi,jlo,jhi,klo,khi; @@ -343,16 +363,15 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; if (narg == 10) cut_angle_one = utils::numeric(FLERR, arg[9], false, lmp) * MY_PI/180.0; + // grow params array if necessary if (nparams == maxparam) { maxparam += CHUNK; - params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), - "pair:params"); + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), "pair:params"); // make certain all addional allocated storage is initialized // to avoid false positives when checking with valgrind - memset(params + nparams, 0, CHUNK*sizeof(Param)); } @@ -540,6 +559,13 @@ double PairHbondDreidingLJ::single(int i, int j, int itype, int jtype, if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac < pm.cut_angle || ac > (2.0*MY_PI - pm.cut_angle)) return 0.0; s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 91a906c5cb..131f3946b3 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -25,6 +25,7 @@ PairStyle(hbond/dreiding/lj,PairHbondDreidingLJ); namespace LAMMPS_NS { class PairHbondDreidingLJ : public Pair { + public: PairHbondDreidingLJ(class LAMMPS *); ~PairHbondDreidingLJ() override; @@ -38,6 +39,8 @@ class PairHbondDreidingLJ : public Pair { protected: double cut_inner_global, cut_outer_global, cut_angle_global; int ap_global; + int angle_offset_flag; // 1 if angle offset variant used + double angle_offset_global; // updated if angle offset variant used struct Param { double epsilon, sigma; @@ -45,7 +48,7 @@ class PairHbondDreidingLJ : public Pair { double d0, alpha, r0; double morse1; double denom_vdw; - double cut_inner, cut_outer, cut_innersq, cut_outersq, cut_angle, offset; + double cut_inner, cut_outer, cut_innersq, cut_outersq, cut_angle, offset, angle_offset; int ap; }; diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index d976b66460..8506765984 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -148,6 +148,13 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) { s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; @@ -158,6 +165,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) dr = r - pm.r0; dexp = exp(-pm.alpha * dr); eng_morse = pm.d0 * (dexp*dexp - 2.0*dexp); + force_kernel = pm.morse1*(dexp*dexp - dexp)/r * powint(c,pm.ap); force_angle = pm.ap * eng_morse * powint(c,pm.ap-1)*s; force_switch = 0.0; @@ -196,12 +204,12 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) vz1 = a11*delr1[2] + a12*delr2[2]; vz2 = a22*delr2[2] + a12*delr1[2]; - fi[0] = vx1 + (b+d)*delx; - fi[1] = vy1 + (b+d)*dely; - fi[2] = vz1 + (b+d)*delz; - fj[0] = vx2 - (b+d)*delx; - fj[1] = vy2 - (b+d)*dely; - fj[2] = vz2 - (b+d)*delz; + fi[0] = vx1 + b*delx + d*delx; + fi[1] = vy1 + b*dely + d*dely; + fi[2] = vz1 + b*delz + d*delz; + fj[0] = vx2 - b*delx - d*delx; + fj[1] = vy2 - b*dely - d*dely; + fj[2] = vz2 - b*delz - d*delz; f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -238,7 +246,9 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) void PairHbondDreidingMorse::coeff(int narg, char **arg) { - if (narg < 7 || narg > 11) + int maxarg = 12; + if (angle_offset_flag == 1) maxarg = 12; + if (narg < 7 || narg > maxarg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -443,6 +453,13 @@ double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype, if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac < pm.cut_angle || ac > (2.0*MY_PI - pm.cut_angle)) return 0.0; s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index 2bb7713dce..111d2bf4e4 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -80,7 +80,7 @@ MSMCGOMP::~MSMCGOMP() void MSMCGOMP::compute(int eflag, int vflag) { if (scalar_pressure_flag) - error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " + error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' " "with kspace_style msm/cg/omp"); const double * const q = atom->q; @@ -330,7 +330,7 @@ void MSMCGOMP::particle_map() int i; if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) - error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); + error->one(FLERR, Error::NOLASTLINE, "Non-numeric box dimensions - simulation unstable"); // XXX: O(N). is it worth to add OpenMP here? for (int j = 0; j < num_charged; j++) { @@ -356,7 +356,9 @@ void MSMCGOMP::particle_map() flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM"); + if (flag) + error->one(FLERR, Error::NOLASTLINE, "Out of range atoms - cannot compute MSM{}", + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/OPENMP/msm_omp.cpp b/src/OPENMP/msm_omp.cpp index 0a7a08a17a..89a3911db5 100644 --- a/src/OPENMP/msm_omp.cpp +++ b/src/OPENMP/msm_omp.cpp @@ -49,7 +49,7 @@ MSMOMP::MSMOMP(LAMMPS *lmp) : MSM(lmp), ThrOMP(lmp, THR_KSPACE) void MSMOMP::compute(int eflag, int vflag) { if (scalar_pressure_flag) - error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " + error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' " "with kspace_style msm/omp"); MSM::compute(eflag,vflag); diff --git a/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp b/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp new file mode 100644 index 0000000000..11c09ed549 --- /dev/null +++ b/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp @@ -0,0 +1,127 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#include "pair_hbond_dreiding_lj_angleoffset_omp.h" + +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "molecule.h" +#include "neigh_list.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +static constexpr int CHUNK = 8; + +/* ---------------------------------------------------------------------- */ + +PairHbondDreidingLJAngleoffsetOMP::PairHbondDreidingLJAngleoffsetOMP(LAMMPS *lmp) : + PairHbondDreidingLJOMP(lmp) { + angle_offset_flag = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairHbondDreidingLJAngleoffsetOMP::coeff(int narg, char **arg) +{ + auto mylmp = PairHbondDreidingLJ::lmp; + if (narg < 6 || narg > 11) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi,klo,khi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, mylmp, Atom::ATOM); + + int donor_flag; + if (strcmp(arg[3],"i") == 0) donor_flag = 0; + else if (strcmp(arg[3],"j") == 0) donor_flag = 1; + else error->all(FLERR,"Incorrect args for pair coefficients"); + + double epsilon_one = utils::numeric(FLERR, arg[4], false, mylmp); + double sigma_one = utils::numeric(FLERR, arg[5], false, mylmp); + + int ap_one = ap_global; + if (narg > 6) ap_one = utils::inumeric(FLERR, arg[6], false, mylmp); + double cut_inner_one = cut_inner_global; + double cut_outer_one = cut_outer_global; + if (narg > 8) { + cut_inner_one = utils::numeric(FLERR, arg[7], false, mylmp); + cut_outer_one = utils::numeric(FLERR, arg[8], false, mylmp); + } + if (cut_inner_one>cut_outer_one) + error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); + double cut_angle_one = cut_angle_global; + if (narg > 9) cut_angle_one = utils::numeric(FLERR, arg[9], false, mylmp) * MY_PI/180.0; + double angle_offset_one = angle_offset_global; + if (narg == 11) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[10], false, mylmp)) * MY_PI/180.0; + if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0) + error->all(FLERR,"Illegal angle offset"); + + // grow params array if necessary + + if (nparams == maxparam) { + maxparam += CHUNK; + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), + "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); + } + + params[nparams].epsilon = epsilon_one; + params[nparams].sigma = sigma_one; + params[nparams].ap = ap_one; + params[nparams].cut_inner = cut_inner_one; + params[nparams].cut_outer = cut_outer_one; + params[nparams].cut_innersq = cut_inner_one*cut_inner_one; + params[nparams].cut_outersq = cut_outer_one*cut_outer_one; + params[nparams].cut_angle = cut_angle_one; + params[nparams].angle_offset = angle_offset_one; + params[nparams].denom_vdw = + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq); + + // flag type2param with either i,j = D,A or j,i = D,A + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) + for (int k = klo; k <= khi; k++) { + if (donor_flag == 0) type2param[i][j][k] = nparams; + else type2param[j][i][k] = nparams; + count++; + } + nparams++; + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} diff --git a/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h b/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h new file mode 100644 index 0000000000..03d3392e4d --- /dev/null +++ b/src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h @@ -0,0 +1,41 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hbond/dreiding/lj/angleoffset/omp,PairHbondDreidingLJAngleoffsetOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_HBOND_DREIDING_LJ_ANGLEOFFSET_OMP_H +#define LMP_PAIR_HBOND_DREIDING_LJ_ANGLEOFFSET_OMP_H + +#include "pair_hbond_dreiding_lj_omp.h" + +namespace LAMMPS_NS { + +class PairHbondDreidingLJAngleoffsetOMP : public PairHbondDreidingLJOMP { + + public: + PairHbondDreidingLJAngleoffsetOMP(class LAMMPS *); + void coeff(int, char **) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp index b0f6dcfb5b..60ec8938fe 100644 --- a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp @@ -120,15 +120,16 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,k,m,ii,jj,kk,jnum,knum,itype,jtype,ktype,iatom,imol; tagint tagprev; double xtmp,ytmp,ztmp,delx,dely,delz,rsq,rsq1,rsq2,r1,r2; - double factor_hb,force_angle,force_kernel,evdwl,eng_lj; - double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; + double factor_hb,force_angle,force_kernel,evdwl,eng_lj,ehbond,force_switch; + double c,s,a,b,d,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double fi[3],fj[3],delr1[3],delr2[3]; double r2inv,r10inv; double switch1,switch2; int *ilist,*jlist,*numneigh,**firstneigh; const tagint *klist; - evdwl = 0.0; + evdwl = ehbond = 0.0; + int hbcount = 0; const auto * _noalias const x = (dbl3_t *) atom->x[0]; auto * _noalias const f = (dbl3_t *) thr->get_f()[0]; @@ -151,9 +152,6 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) // jj = loop over acceptors // kk = loop over hydrogens bonded to donor - int hbcount = 0; - double hbeng = 0.0; - for (ii = iifrom; ii < iito; ++ii) { i = ilist[ii]; itype = type[i]; @@ -222,6 +220,13 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) { s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; @@ -230,30 +235,34 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) r2inv = 1.0/rsq; r10inv = r2inv*r2inv*r2inv*r2inv*r2inv; - force_kernel = r10inv*(pm.lj1*r2inv - pm.lj2)*r2inv * - powint(c,pm.ap); - force_angle = pm.ap * r10inv*(pm.lj3*r2inv - pm.lj4) * - powint(c,pm.ap-1)*s; + force_kernel = r10inv*(pm.lj1*r2inv - pm.lj2)*r2inv * powint(c,pm.ap); + force_angle = pm.ap * r10inv*(pm.lj3*r2inv - pm.lj4) * powint(c,pm.ap-1)*s; + force_switch = 0.0; eng_lj = r10inv*(pm.lj3*r2inv - pm.lj4); + if (rsq > pm.cut_innersq) { switch1 = (pm.cut_outersq-rsq) * (pm.cut_outersq-rsq) * (pm.cut_outersq + 2.0*rsq - 3.0*pm.cut_innersq) / pm.denom_vdw; switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * (rsq-pm.cut_innersq) / pm.denom_vdw; - force_kernel = force_kernel*switch1 + eng_lj*switch2/rsq; - force_angle *= switch1; - eng_lj *= switch1; + + force_kernel *= switch1; + force_angle *= switch1; + force_switch = eng_lj*switch2/rsq; + eng_lj *= switch1; } if (EFLAG) { evdwl = eng_lj * powint(c,pm.ap); evdwl *= factor_hb; + ehbond += evdwl; } a = factor_hb*force_angle/s; b = factor_hb*force_kernel; + d = factor_hb*force_switch; a11 = a*c / rsq1; a12 = -a / (r1*r2); @@ -266,12 +275,12 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) vz1 = a11*delr1[2] + a12*delr2[2]; vz2 = a22*delr2[2] + a12*delr1[2]; - fi[0] = vx1 + b*delx; - fi[1] = vy1 + b*dely; - fi[2] = vz1 + b*delz; - fj[0] = vx2 - b*delx; - fj[1] = vy2 - b*dely; - fj[2] = vz2 - b*delz; + fi[0] = vx1 + b*delx + d*delx; + fi[1] = vy1 + b*dely + d*dely; + fi[2] = vz1 + b*delz + d*delz; + fj[0] = vx2 - b*delx - d*delx; + fj[1] = vy2 - b*dely - d*dely; + fj[2] = vz2 - b*delz - d*delz; fxtmp += fi[0]; fytmp += fi[1]; @@ -290,7 +299,7 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) if (EVFLAG) ev_tally3_thr(this,k,i,j,evdwl,0.0,fi,fj,delr1,delr2,thr); if (EFLAG) { hbcount++; - hbeng += evdwl; + ehbond += evdwl; } } } @@ -302,7 +311,7 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr) } const int tid = thr->get_tid(); hbcount_thr[tid] = static_cast(hbcount); - hbeng_thr[tid] = hbeng; + hbeng_thr[tid] = ehbond; } /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.cpp b/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.cpp new file mode 100644 index 0000000000..e7c75f29e4 --- /dev/null +++ b/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.cpp @@ -0,0 +1,127 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#include "pair_hbond_dreiding_morse_angleoffset_omp.h" + +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "molecule.h" +#include "neigh_list.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +static constexpr int CHUNK = 8; + +/* ---------------------------------------------------------------------- */ + +PairHbondDreidingMorseAngleoffsetOMP::PairHbondDreidingMorseAngleoffsetOMP(LAMMPS *lmp) : + PairHbondDreidingMorseOMP(lmp) { + angle_offset_flag = 1; +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ + +void PairHbondDreidingMorseAngleoffsetOMP::coeff(int narg, char **arg) +{ + auto mylmp = PairHbondDreidingMorse::lmp; + if (narg < 7 || narg > 12) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi,klo,khi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, mylmp, Atom::ATOM); + + int donor_flag; + if (strcmp(arg[3],"i") == 0) donor_flag = 0; + else if (strcmp(arg[3],"j") == 0) donor_flag = 1; + else error->all(FLERR,"Incorrect args for pair coefficients"); + + double d0_one = utils::numeric(FLERR, arg[4], false, mylmp); + double alpha_one = utils::numeric(FLERR, arg[5], false, mylmp); + double r0_one = utils::numeric(FLERR, arg[6], false, mylmp); + + int ap_one = ap_global; + if (narg > 7) ap_one = utils::inumeric(FLERR, arg[7], false, mylmp); + double cut_inner_one = cut_inner_global; + double cut_outer_one = cut_outer_global; + if (narg > 9) { + cut_inner_one = utils::numeric(FLERR, arg[8], false, mylmp); + cut_outer_one = utils::numeric(FLERR, arg[9], false, mylmp); + } + if (cut_inner_one>cut_outer_one) + error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); + double cut_angle_one = cut_angle_global; + if (narg > 10) cut_angle_one = utils::numeric(FLERR, arg[10], false, mylmp) * MY_PI/180.0; + double angle_offset_one = angle_offset_global; + if (narg == 12) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[11], false, mylmp)) * MY_PI/180.0; + if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0) + error->all(FLERR,"Illegal angle offset {}", angle_offset_one); + + // grow params array if necessary + + if (nparams == maxparam) { + maxparam += CHUNK; + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),"pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, CHUNK*sizeof(Param)); + } + + params[nparams].d0 = d0_one; + params[nparams].alpha = alpha_one; + params[nparams].r0 = r0_one; + params[nparams].ap = ap_one; + params[nparams].cut_inner = cut_inner_one; + params[nparams].cut_outer = cut_outer_one; + params[nparams].cut_innersq = cut_inner_one*cut_inner_one; + params[nparams].cut_outersq = cut_outer_one*cut_outer_one; + params[nparams].cut_angle = cut_angle_one; + params[nparams].angle_offset = angle_offset_one; + params[nparams].denom_vdw = (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq) * + (params[nparams].cut_outersq-params[nparams].cut_innersq); + + // flag type2param with either i,j = D,A or j,i = D,A + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) + for (int k = klo; k <= khi; k++) { + if (donor_flag == 0) type2param[i][j][k] = nparams; + else type2param[j][i][k] = nparams; + count++; + } + nparams++; + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} diff --git a/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.h b/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.h new file mode 100644 index 0000000000..40a797ac33 --- /dev/null +++ b/src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.h @@ -0,0 +1,42 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U), Don Xu/EiPi Fun +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hbond/dreiding/morse/angleoffset/omp,PairHbondDreidingMorseAngleoffsetOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_HBOND_DREIDING_MORSE_ANGLEOFFSET_OMP_H +#define LMP_PAIR_HBOND_DREIDING_MORSE_ANGLEOFFSET_OMP_H + +#include "pair_hbond_dreiding_morse_omp.h" + +namespace LAMMPS_NS { + +class PairHbondDreidingMorseAngleoffsetOMP : + public PairHbondDreidingMorseOMP { + + public: + PairHbondDreidingMorseAngleoffsetOMP(class LAMMPS *); + void coeff(int, char **) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp index 0e43e2a037..7772ea69fa 100644 --- a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp @@ -120,14 +120,14 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,k,m,ii,jj,kk,jnum,knum,itype,jtype,ktype,imol,iatom; tagint tagprev; double xtmp,ytmp,ztmp,delx,dely,delz,rsq,rsq1,rsq2,r1,r2; - double factor_hb,force_angle,force_kernel,evdwl; - double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; + double factor_hb,force_angle,force_kernel,force_switch,evdwl,ehbond; + double c,s,a,b,d,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double fi[3],fj[3],delr1[3],delr2[3]; double r,dr,dexp,eng_morse,switch1,switch2; int *ilist,*jlist,*numneigh,**firstneigh; const tagint *klist; - evdwl = 0.0; + evdwl = ehbond = 0.0; const auto * _noalias const x = (dbl3_t *) atom->x[0]; auto * _noalias const f = (dbl3_t *) thr->get_f()[0]; @@ -151,7 +151,6 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) // kk = loop over hydrogens bonded to donor int hbcount = 0; - double hbeng = 0.0; for (ii = iifrom; ii < iito; ++ii) { @@ -222,6 +221,13 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) if (c < -1.0) c = -1.0; ac = acos(c); + if (angle_offset_flag){ + ac = ac + pm.angle_offset; + c = cos(ac); + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + } + if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) { s = sqrt(1.0 - c*c); if (s < SMALL) s = SMALL; @@ -232,8 +238,10 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) dr = r - pm.r0; dexp = exp(-pm.alpha * dr); eng_morse = pm.d0 * (dexp*dexp - 2.0*dexp); + force_kernel = pm.morse1*(dexp*dexp - dexp)/r * powint(c,pm.ap); force_angle = pm.ap * eng_morse * powint(c,pm.ap-1)*s; + force_switch = 0.0; if (rsq > pm.cut_innersq) { switch1 = (pm.cut_outersq-rsq) * (pm.cut_outersq-rsq) * @@ -241,18 +249,22 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) pm.denom_vdw; switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * (rsq-pm.cut_innersq) / pm.denom_vdw; - force_kernel = force_kernel*switch1 + eng_morse*switch2/rsq; + + force_kernel *= switch1; force_angle *= switch1; + force_switch = eng_morse*switch2/rsq; eng_morse *= switch1; } if (EFLAG) { evdwl = eng_morse * powint(c,pm.ap); evdwl *= factor_hb; + ehbond += evdwl; } a = factor_hb*force_angle/s; b = factor_hb*force_kernel; + d = factor_hb*force_switch; a11 = a*c / rsq1; a12 = -a / (r1*r2); @@ -265,12 +277,12 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) vz1 = a11*delr1[2] + a12*delr2[2]; vz2 = a22*delr2[2] + a12*delr1[2]; - fi[0] = vx1 + b*delx; - fi[1] = vy1 + b*dely; - fi[2] = vz1 + b*delz; - fj[0] = vx2 - b*delx; - fj[1] = vy2 - b*dely; - fj[2] = vz2 - b*delz; + fi[0] = vx1 + b*delx + d*delx; + fi[1] = vy1 + b*dely + d*dely; + fi[2] = vz1 + b*delz + d*delz; + fj[0] = vx2 - b*delx - d*delx; + fj[1] = vy2 - b*dely - d*dely; + fj[2] = vz2 - b*delz - d*delz; fxtmp += fi[0]; fytmp += fi[1]; @@ -289,7 +301,7 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) if (EVFLAG) ev_tally3_thr(this,k,i,j,evdwl,0.0,fi,fj,delr1,delr2,thr); if (EFLAG) { hbcount++; - hbeng += evdwl; + ehbond += evdwl; } } } @@ -301,7 +313,7 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr) } const int tid = thr->get_tid(); hbcount_thr[tid] = static_cast(hbcount); - hbeng_thr[tid] = hbeng; + hbeng_thr[tid] = ehbond; } /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pppm_disp_omp.cpp b/src/OPENMP/pppm_disp_omp.cpp index 45959dadba..6fceca6a14 100644 --- a/src/OPENMP/pppm_disp_omp.cpp +++ b/src/OPENMP/pppm_disp_omp.cpp @@ -388,7 +388,7 @@ void PPPMDispOMP::particle_map(double dxinv, double dyinv, int flag_all; MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world); - if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/OPENMP/pppm_disp_tip4p_omp.cpp b/src/OPENMP/pppm_disp_tip4p_omp.cpp index bcc083e809..d3a9c9528c 100644 --- a/src/OPENMP/pppm_disp_tip4p_omp.cpp +++ b/src/OPENMP/pppm_disp_tip4p_omp.cpp @@ -392,7 +392,7 @@ void PPPMDispTIP4POMP::particle_map_c(double dxinv, double dyinv, int flag_all; MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world); - if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/OPENMP/pppm_tip4p_omp.cpp b/src/OPENMP/pppm_tip4p_omp.cpp index 420a116816..640b7d4d35 100644 --- a/src/OPENMP/pppm_tip4p_omp.cpp +++ b/src/OPENMP/pppm_tip4p_omp.cpp @@ -388,7 +388,7 @@ void PPPMTIP4POMP::particle_map() int flag_all; MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world); - if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM"); + if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM" + utils::errorurl(4)); } /* ---------------------------------------------------------------------- diff --git a/src/PTM/ptm_functions.h b/src/PTM/ptm_functions.h index b521b8d323..05218f0f62 100644 --- a/src/PTM/ptm_functions.h +++ b/src/PTM/ptm_functions.h @@ -10,7 +10,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_FUNCTIONS_H #define PTM_FUNCTIONS_H -#include #include #include diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 7fd3ad88f7..6f27831438 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -22,6 +22,7 @@ #include "lmppython.h" #include "python_compat.h" #include "python_utils.h" +#include "modify.h" #include "update.h" #include @@ -70,6 +71,12 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) : } lmpPtr = PY_VOID_POINTER(lmp); + + // nvalid = next step on which end_of_step or post_force does something + // add nextvalid() to all computes that store invocation times + // since we don't know a priori which are invoked by python code + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); } /* ---------------------------------------------------------------------- */ @@ -89,8 +96,23 @@ int FixPythonInvoke::setmask() /* ---------------------------------------------------------------------- */ +void FixPythonInvoke::init() +{ + // need to reset nvalid if nvalid < ntimestep b/c minimize was performed + + if (nvalid < update->ntimestep) { + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); + } +} + +/* ---------------------------------------------------------------------- */ + void FixPythonInvoke::end_of_step() { + // python code may invoke computes so wrap with clear/add + modify->clearstep_compute(); + PyUtils::GIL lock; PyObject * result = PyObject_CallFunction((PyObject*)pFunc, (char *)"O", (PyObject*)lmpPtr); @@ -101,6 +123,9 @@ void FixPythonInvoke::end_of_step() } Py_CLEAR(result); + + nvalid = nextvalid(); + modify->addstep_compute(nvalid); } /* ---------------------------------------------------------------------- */ @@ -116,6 +141,9 @@ void FixPythonInvoke::post_force(int vflag) { if (update->ntimestep % nevery != 0) return; + // python code may invoke computes so wrap with clear/add + modify->clearstep_compute(); + PyUtils::GIL lock; char fmt[] = "Oi"; @@ -127,4 +155,14 @@ void FixPythonInvoke::post_force(int vflag) } Py_CLEAR(result); + + nvalid = nextvalid(); + modify->addstep_compute(nvalid); +} + +/* ---------------------------------------------------------------------- */ + +bigint FixPythonInvoke::nextvalid() +{ + return (update->ntimestep/nevery + 1)*nevery; } diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 09382e5780..fdb931b69c 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -31,6 +31,7 @@ class FixPythonInvoke : public Fix { ~FixPythonInvoke() override; int setmask() override; void setup(int) override; + void init() override; void end_of_step() override; void post_force(int) override; @@ -38,6 +39,8 @@ class FixPythonInvoke : public Fix { void *lmpPtr; void *pFunc; int selected_callback; + bigint nextvalid(); + bigint nvalid; }; } // namespace LAMMPS_NS diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 2f3f37d987..22866fc363 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -223,6 +223,7 @@ void FixQtpieReaxFF::pertype_parameters(char *arg) std::to_string(exp)); gauss_exp[itype] = exp; } + fclose(fp); } catch (std::exception &e) { error->one(FLERR,e.what()); } diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 1916597a69..09c3884c34 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -26,6 +26,7 @@ #include "domain.h" #include "error.h" #include "fix_ave_atom.h" +#include "fix_property_atom.h" #include "force.h" #include "group.h" #include "input.h" @@ -141,13 +142,6 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : } x0 = nullptr; - clusterID = nullptr; - - int ntmp = atom->nmax; - memory->create(x0, ntmp, "reaxff/species:x0"); - memory->create(clusterID, ntmp, "reaxff/species:clusterID"); - memset(clusterID, 0, sizeof(double) * ntmp); - vector_atom = clusterID; nmax = 0; setupflag = 0; @@ -304,7 +298,6 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : FixReaxFFSpecies::~FixReaxFFSpecies() { memory->destroy(BOCut); - memory->destroy(clusterID); memory->destroy(x0); memory->destroy(nd); @@ -330,6 +323,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies() try { modify->delete_compute(fmt::format("SPECATOM_{}", id)); modify->delete_fix(fmt::format("SPECBOND_{}", id)); + modify->delete_fix(fmt::format("clusterID_{}", id)); } catch (std::exception &) { } } @@ -372,9 +366,6 @@ void FixReaxFFSpecies::init() reaxff->fixspecies_flag = 1; - // reset next output timestep if not yet set or timestep has been reset - if (nvalid != update->ntimestep) nvalid = update->ntimestep + nfreq; - if (!setupflag) { // create a compute to store properties modify->add_compute(fmt::format("SPECATOM_{} all SPEC/ATOM q x y z vx vy vz abo01 abo02 " @@ -387,11 +378,25 @@ void FixReaxFFSpecies::init() auto fixcmd = fmt::format("SPECBOND_{} all ave/atom {} {} {}", id, nevery, nrepeat, nfreq); for (int i = 1; i < 32; ++i) fixcmd += fmt::format(" c_SPECATOM_{}[{}]", id, i); f_SPECBOND = dynamic_cast(modify->add_fix(fixcmd)); + + // create a fix to point to fix_property_atom for storing clusterID + fixcmd = fmt::format("clusterID_{} all property/atom d_clusterID ghost yes", id); + f_clusterID = dynamic_cast(modify->add_fix(fixcmd)); + + // per-atom property for clusterID + int flag,cols; + int index1 = atom->find_custom("clusterID",flag,cols); + clusterID = atom->dvector[index1]; + vector_atom = clusterID; + + int ntmp = atom->nmax; + memory->create(x0, ntmp, "reaxff/species:x0"); + setupflag = 1; } // check for valid variable name for delete Nlimit keyword - if (delete_Nsteps > 0) { + if (delete_Nsteps > 0 && delete_Nlimit_varid > -1) { delete_Nlimit_varid = input->variable->find(delete_Nlimit_varname.c_str()); if (delete_Nlimit_varid < 0) error->all(FLERR, "Fix reaxff/species: Variable name {} does not exist", @@ -424,10 +429,16 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/) { int Nmole, Nspec; + // per-atom property for clusterID + int flag,cols; + int index1 = atom->find_custom("clusterID",flag,cols); + clusterID = atom->dvector[index1]; + vector_atom = clusterID; + // point to fix_ave_atom f_SPECBOND->end_of_step(); - if (ntimestep != nvalid) { + if (ntimestep != nvalid && nvalid != -1) { // push back delete_Tcount on every step if (delete_Nsteps > 0) for (int i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1]; @@ -439,11 +450,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/) if (atom->nmax > nmax) { nmax = atom->nmax; memory->destroy(x0); - memory->destroy(clusterID); memory->create(x0, nmax, "reaxff/species:x0"); - memory->create(clusterID, nmax, "reaxff/species:clusterID"); - memset(clusterID, 0, sizeof(double) * nmax); - vector_atom = clusterID; } for (int i = 0; i < nmax; i++) { x0[i].x = x0[i].y = x0[i].z = 0.0; } @@ -464,9 +471,14 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/) if (comm->me == 0) fflush(pos); } - if (delflag) DeleteSpecies(Nmole, Nspec); + if (delflag && nvalid != -1) { + DeleteSpecies(Nmole, Nspec); - nvalid += nfreq; + // reset molecule ID to index from 1 + SortMolecule(Nmole); + } + + nvalid = ntimestep + nfreq; } /* ---------------------------------------------------------------------- */ @@ -826,7 +838,8 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) int count, count_tmp, m, n, k; int *Nameall; int *mask = atom->mask; - double avq, avq_tmp, avx[3], avx_tmp, box[3], halfbox[3]; + double *rmass = atom->rmass; + double totq, totq_tmp, com[3], com_tmp, thism, totm, box[3], halfbox[3]; double **spec_atom = f_SPECBOND->array_atom; if (multipos) OpenPos(); @@ -844,7 +857,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) update->ntimestep, Nmole, Nspec, domain->boxlo[0], domain->boxhi[0], domain->boxlo[1], domain->boxhi[1], domain->boxlo[2], domain->boxhi[2]); - fprintf(pos, "ID\tAtom_Count\tType\tAve_q\t\tCoM_x\t\tCoM_y\t\tCoM_z\n"); + fprintf(pos, "ID\tAtom_Count\tType\tTot_q\t\tCoM_x\t\tCoM_y\t\tCoM_z\n"); } Nameall = nullptr; @@ -853,8 +866,9 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) for (m = 1; m <= Nmole; m++) { count = 0; - avq = 0.0; - for (n = 0; n < 3; n++) avx[n] = 0.0; + totq = 0.0; + totm = 0.0; + for (n = 0; n < 3; n++) com[n] = 0.0; for (n = 0; n < nutypes; n++) Name[n] = 0; for (i = 0; i < nlocal; i++) { @@ -864,30 +878,37 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) itype = ele2uele[atom->type[i] - 1]; Name[itype]++; count++; - avq += spec_atom[i][0]; + totq += spec_atom[i][0]; if ((x0[i].x - spec_atom[i][1]) > halfbox[0]) spec_atom[i][1] += box[0]; if ((spec_atom[i][1] - x0[i].x) > halfbox[0]) spec_atom[i][1] -= box[0]; if ((x0[i].y - spec_atom[i][2]) > halfbox[1]) spec_atom[i][2] += box[1]; if ((spec_atom[i][2] - x0[i].y) > halfbox[1]) spec_atom[i][2] -= box[1]; if ((x0[i].z - spec_atom[i][3]) > halfbox[2]) spec_atom[i][3] += box[2]; if ((spec_atom[i][3] - x0[i].z) > halfbox[2]) spec_atom[i][3] -= box[2]; - for (n = 0; n < 3; n++) avx[n] += spec_atom[i][n + 1]; + if (rmass) thism = rmass[i]; + else thism = atom->mass[atom->type[i]]; + for (n = 0; n < 3; n++) com[n] += spec_atom[i][n+1]*thism; + totm += thism; } } - avq_tmp = 0.0; - MPI_Allreduce(&avq, &avq_tmp, 1, MPI_DOUBLE, MPI_SUM, world); - avq = avq_tmp; + totq_tmp = 0.0; + MPI_Allreduce(&totq, &totq_tmp, 1, MPI_DOUBLE, MPI_SUM, world); + totq = totq_tmp; for (n = 0; n < 3; n++) { - avx_tmp = 0.0; - MPI_Reduce(&avx[n], &avx_tmp, 1, MPI_DOUBLE, MPI_SUM, 0, world); - avx[n] = avx_tmp; + com_tmp = 0.0; + MPI_Reduce(&com[n], &com_tmp, 1, MPI_DOUBLE, MPI_SUM, 0, world); + com[n] = com_tmp; } MPI_Reduce(&count, &count_tmp, 1, MPI_INT, MPI_SUM, 0, world); count = count_tmp; + com_tmp = 0.0; + MPI_Reduce(&totm, &com_tmp, 1, MPI_DOUBLE, MPI_SUM, 0, world); + totm = com_tmp; + MPI_Reduce(Name, Nameall, nutypes, MPI_INT, MPI_SUM, 0, world); for (n = 0; n < nutypes; n++) Name[n] = Nameall[n]; @@ -900,16 +921,15 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) } } if (count > 0) { - avq /= count; for (k = 0; k < 3; k++) { - avx[k] /= count; - if (avx[k] >= domain->boxhi[k]) avx[k] -= box[k]; - if (avx[k] < domain->boxlo[k]) avx[k] += box[k]; + com[k] /= totm; + if (com[k] >= domain->boxhi[k]) com[k] -= box[k]; + if (com[k] < domain->boxlo[k]) com[k] += box[k]; - avx[k] -= domain->boxlo[k]; - avx[k] /= box[k]; + com[k] -= domain->boxlo[k]; + com[k] /= box[k]; } - fprintf(pos, "\t%.8f \t%.8f \t%.8f \t%.8f", avq, avx[0], avx[1], avx[2]); + fprintf(pos, "\t%.8f \t%.8f \t%.8f \t%.8f", totq, com[0], com[1], com[2]); } fprintf(pos, "\n"); } @@ -922,21 +942,29 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) { - int ndeletions; + int i, ndeletions; int headroom = -1; if (delete_Nsteps > 0) { - if (delete_Tcount[delete_Nsteps - 1] == -1) return; + if (delete_Tcount[delete_Nsteps - 1] == -1) { + for (i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1]; + return; + } ndeletions = delete_Tcount[0] - delete_Tcount[delete_Nsteps - 1]; if (delete_Nlimit_varid > -1) delete_Nlimit = input->variable->compute_equal(delete_Nlimit_varid); headroom = MAX(0, delete_Nlimit - ndeletions); - if (headroom == 0) return; + if (headroom == 0) { + for (i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1]; + return; + } } - int i, j, m, n, itype, cid; + int j, m, n, itype, cid; int ndel, ndelone, count, count_tmp; int *Nameall; int *mask = atom->mask; + double *mass = atom->mass; + double *rmass = atom->rmass; double localmass, totalmass; std::string species_str; @@ -989,7 +1017,8 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) Name[itype]++; count++; marklist[nmarklist++] = i; - localmass += atom->mass[atom->type[i]]; + if (rmass) localmass += rmass[i]; + else localmass += atom->mass[atom->type[i]]; } } @@ -1177,7 +1206,7 @@ double FixReaxFFSpecies::memory_usage() { double bytes; - bytes = 4 * nmax * sizeof(double); // clusterID + x0 + bytes = 3 * nmax * sizeof(double); // x0 return bytes; } diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h index b9afc5466a..d378065a82 100644 --- a/src/REAXFF/fix_reaxff_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -88,6 +88,7 @@ class FixReaxFFSpecies : public Fix { class NeighList *list; class FixAveAtom *f_SPECBOND; + class FixPropertyAtom *f_clusterID; class PairReaxFF *reaxff; }; } // namespace LAMMPS_NS diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp index bbc00bd8d8..9c92e21166 100644 --- a/src/RHEO/compute_rheo_interface.cpp +++ b/src/RHEO/compute_rheo_interface.cpp @@ -114,7 +114,7 @@ void ComputeRHEOInterface::init_list(int /*id*/, NeighList *ptr) void ComputeRHEOInterface::compute_peratom() { - int a, i, j, ii, jj, jnum, itype, jtype, fluidi, fluidj, status_match; + int a, i, j, ii, jj, jnum, itype, fluidi, fluidj, status_match; double xtmp, ytmp, ztmp, rsq, w, dot, dx[3]; int inum, *ilist, *jlist, *numneigh, **firstneigh; @@ -166,7 +166,6 @@ void ComputeRHEOInterface::compute_peratom() rsq = lensq3(dx); if (rsq < cutsq) { - jtype = type[j]; fluidj = !(status[j] & PHASECHECK); w = compute_kernel->calc_w_quintic(sqrt(rsq)); diff --git a/src/RHEO/compute_rheo_property_atom.cpp b/src/RHEO/compute_rheo_property_atom.cpp index 4805c21903..6d122a2ec1 100644 --- a/src/RHEO/compute_rheo_property_atom.cpp +++ b/src/RHEO/compute_rheo_property_atom.cpp @@ -433,7 +433,6 @@ void ComputeRHEOPropertyAtom::pack_cv(int n) void ComputeRHEOPropertyAtom::pack_pressure(int n) { - int *type = atom->type; int *mask = atom->mask; double *rho = atom->rho; int nlocal = atom->nlocal; @@ -477,7 +476,6 @@ void ComputeRHEOPropertyAtom::pack_total_stress(int n) double **gradv = compute_grad->gradv; double *viscosity = atom->viscosity; double *rho = atom->rho; - int *type = atom->type; int *mask = atom->mask; int nlocal = atom->nlocal; int index = col_index[n]; diff --git a/src/RHEO/fix_rheo_pressure.cpp b/src/RHEO/fix_rheo_pressure.cpp index d972f19ffa..121473f7e3 100644 --- a/src/RHEO/fix_rheo_pressure.cpp +++ b/src/RHEO/fix_rheo_pressure.cpp @@ -273,11 +273,13 @@ double FixRHEOPressure::calc_rho(double p, int i) error->one(FLERR, "Rho calculation from pressure not yet supported for cubic pressure equation"); } else if (pressure_style[type] == TAITWATER) { - rho = pow(7.0 * p + csq[type] * rho0[type], SEVENTH); + double tmp = 7.0 * p + csq[type] * rho0[type]; + rho = pow(MAX(0.0, tmp), SEVENTH); rho *= pow(rho0[type], 6.0 * SEVENTH); rho *= pow(csq[type], -SEVENTH); } else if (pressure_style[type] == TAITGENERAL) { - rho = pow(tpower[type] * p + csq[type] * rho0[type], 1.0 / tpower[type]); + double tmp = tpower[type] * p + csq[type] * rho0[type]; + rho = pow(MAX(0.0, tmp), 1.0 / tpower[type]); rho *= pow(rho0[type], 1.0 - 1.0 / tpower[type]); rho *= pow(csq[type], -1.0 / tpower[type]); } else if (pressure_style[type] == IDEAL) { diff --git a/src/atom.cpp b/src/atom.cpp index 04a21b9c52..6faffd105c 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -2128,7 +2128,7 @@ void Atom::add_molecule(int narg, char **arg) if (narg < 1) utils::missing_cmd_args(FLERR, "molecule", error); if (find_molecule(arg[0]) >= 0) - error->all(FLERR,"Reuse of molecule template ID {}", arg[0]); + error->all(FLERR, Error::ARGZERO, "Reuse of molecule template ID {}", arg[0]); // 1st molecule in set stores nset = # of mols, others store nset = 0 // ifile = count of molecules in set diff --git a/src/comm.cpp b/src/comm.cpp index 98f1ebf28a..9b40d71021 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -298,49 +298,56 @@ void Comm::modify_params(int narg, char **arg) mode = Comm::SINGLE; } else if (strcmp(arg[iarg+1],"multi") == 0) { if (neighbor->style != Neighbor::MULTI) - error->all(FLERR,"Cannot use comm mode 'multi' without 'multi' style neighbor lists"); + error->all(FLERR, iarg+1, + "Cannot use comm mode 'multi' without 'multi' style neighbor lists"); // need to reset cutghostuser when switching comm mode if (mode == Comm::SINGLE) cutghostuser = 0.0; if (mode == Comm::MULTIOLD) cutghostuser = 0.0; memory->destroy(cutusermultiold); mode = Comm::MULTI; } else if (strcmp(arg[iarg+1],"multi/old") == 0) { + if (me == 0) + error->warning(FLERR, "Comm mode 'multi/old' is deprecated and will be removed soon.\n" + "Contact the LAMMPS developers if that creates problems for you."); if (neighbor->style == Neighbor::MULTI) - error->all(FLERR,"Cannot use comm mode 'multi/old' with 'multi' style neighbor lists"); + error->all(FLERR, iarg+1, + "Cannot use comm mode 'multi/old' with 'multi' style neighbor lists"); // need to reset cutghostuser when switching comm mode if (mode == Comm::SINGLE) cutghostuser = 0.0; if (mode == Comm::MULTI) cutghostuser = 0.0; memory->destroy(cutusermulti); mode = Comm::MULTIOLD; - } else error->all(FLERR,"Unknown comm_modify mode argument: {}", arg[iarg+1]); + } else error->all(FLERR, iarg+1, "Unknown comm_modify mode argument: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"group") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify group", error); bordergroup = group->find(arg[iarg+1]); if (bordergroup < 0) - error->all(FLERR, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]); - if (bordergroup && ((atom->firstgroupname == nullptr) || strcmp(arg[iarg+1],atom->firstgroupname) != 0)) - error->all(FLERR, "Comm_modify group != atom_modify first group: {}", atom->firstgroupname); + error->all(FLERR, iarg+1, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]); + if (bordergroup && ((atom->firstgroupname == nullptr) + || strcmp(arg[iarg+1],atom->firstgroupname) != 0)) + error->all(FLERR, iarg+1, + "Comm_modify group != atom_modify first group: {}", atom->firstgroupname); iarg += 2; } else if (strcmp(arg[iarg],"cutoff") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff", error); if (mode == Comm::MULTI) - error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode"); + error->all(FLERR, iarg, "Use cutoff/multi keyword to set cutoff in multi mode"); if (mode == Comm::MULTIOLD) - error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode"); + error->all(FLERR, iarg, "Use cutoff/multi/old keyword to set cutoff in multi/old mode"); cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (cutghostuser < 0.0) - error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+1]); + error->all(FLERR, iarg+1, "Invalid cutoff {} in comm_modify command", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"cutoff/multi") == 0) { int i,nlo,nhi; double cut; if (mode == Comm::SINGLE) - error->all(FLERR,"Use cutoff keyword to set cutoff in single mode"); + error->all(FLERR, iarg, "Use cutoff keyword to set cutoff in single mode"); if (mode == Comm::MULTIOLD) - error->all(FLERR,"Use cutoff/multi/old keyword to set cutoff in multi/old mode"); + error->all(FLERR, iarg, "Use cutoff/multi/old keyword to set cutoff in multi/old mode"); if (domain->box_exist == 0) - error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined"); + error->all(FLERR, iarg, "Cannot set cutoff/multi before simulation box is defined"); // Check if # of collections has changed, if so erase any previously defined cutoffs // Neighbor will reset ncollections if collections are redefined @@ -355,7 +362,7 @@ void Comm::modify_params(int narg, char **arg) cut = utils::numeric(FLERR,arg[iarg+2],false,lmp); cutghostuser = MAX(cutghostuser,cut); if (cut < 0.0) - error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]); + error->all(FLERR, iarg+1, "Invalid cutoff {} in comm_modify command", arg[iarg+2]); // collections use 1-based indexing externally and 0-based indexing internally for (i=nlo; i<=nhi; ++i) cutusermulti[i-1] = cut; @@ -363,12 +370,16 @@ void Comm::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg],"cutoff/multi/old") == 0) { int i,nlo,nhi; double cut; + if (me == 0) + error->warning(FLERR, "Comm mode 'multi/old' is deprecated and will be removed soon.\n" + "Contact the LAMMPS developers if that creates problems for you."); if (mode == Comm::SINGLE) - error->all(FLERR,"Use cutoff keyword to set cutoff in single mode"); + error->all(FLERR, iarg, "Use cutoff keyword to set cutoff in single mode"); if (mode == Comm::MULTI) - error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode"); + error->all(FLERR, iarg, "Use cutoff/multi keyword to set cutoff in multi mode"); if (domain->box_exist == 0) - error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined"); + error->all(FLERR, iarg, "Cannot set cutoff/multi/old before simulation box is defined"); + const int ntypes = atom->ntypes; if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff/multi/old", error); if (cutusermultiold == nullptr) { @@ -380,20 +391,20 @@ void Comm::modify_params(int narg, char **arg) cut = utils::numeric(FLERR,arg[iarg+2],false,lmp); cutghostuser = MAX(cutghostuser,cut); if (cut < 0.0) - error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]); + error->all(FLERR, iarg+1, "Invalid cutoff {} in comm_modify command", arg[iarg+2]); for (i=nlo; i<=nhi; ++i) cutusermultiold[i] = cut; iarg += 3; } else if (strcmp(arg[iarg],"reduce/multi") == 0) { if (mode == Comm::SINGLE) - error->all(FLERR,"Use reduce/multi in mode multi only"); + error->all(FLERR, iarg, "Use reduce/multi in mode multi only"); multi_reduce = 1; iarg += 1; } else if (strcmp(arg[iarg],"vel") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify vel", error); ghost_velocity = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Unknown comm_modify keyword: {}", arg[iarg]); + } else error->all(FLERR, iarg, "Unknown comm_modify keyword: {}", arg[iarg]); } } diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index b5e72393d3..1a8318e315 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -523,7 +523,7 @@ void CreateAtoms::command(int narg, char **arg) // molcreate = # of molecules I created - tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms * onemol->nmolecules; + tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms; // increment total bonds,angles,etc diff --git a/src/error.cpp b/src/error.cpp index 946cc19fd6..35e0ab49e0 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -130,6 +130,7 @@ void Error::all(const std::string &file, int line, int failed, const std::string // add text about the input following the error message if (failed > NOLASTLINE) mesg += utils::point_to_error(input, failed); + if (failed == ARGZERO) mesg += utils::point_to_error(input, 0); if (me == 0) utils::logmesg(lmp,mesg); utils::flush_buffers(lmp); @@ -162,6 +163,7 @@ void Error::one(const std::string &file, int line, int failed, const std::string std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", me, str, truncpath(file), line); if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed); + if (failed == ARGZERO) mesg += utils::point_to_error(input, 0); utils::logmesg(lmp,mesg); if (universe->nworlds > 1) diff --git a/src/error.h b/src/error.h index 0c446667e0..ba1bd655d0 100644 --- a/src/error.h +++ b/src/error.h @@ -29,6 +29,7 @@ class Error : protected Pointers { static constexpr int NOPOINTER = -2; static constexpr int NOLASTLINE = -3; + static constexpr int ARGZERO = -99; // regular error calls diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index aec6867755..1a578f527e 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -43,11 +43,13 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), // expand args if any have wildcard character "*" // this can reset nvalues + const int ioffset = 6; int expand = 0; char **earg; - int nvalues = utils::expand_args(FLERR, narg - 6, &arg[6], 1, earg, lmp); + int *amap = nullptr; + int nvalues = utils::expand_args(FLERR, narg - ioffset, &arg[ioffset], 1, earg, lmp, &amap); - if (earg != &arg[6]) expand = 1; + if (earg != &arg[ioffset]) expand = 1; arg = earg; // parse values @@ -58,6 +60,8 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), value_t val; val.id = ""; val.val.c = nullptr; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; if (strcmp(arg[i], "x") == 0) { val.which = ArgInfo::X; @@ -97,7 +101,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), val.id = argi.get_name(); if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) - error->all(FLERR, "Invalid fix ave/atom argument: {}", arg[i]); + error->all(FLERR, val.iarg, "Invalid fix ave/atom argument: {}", arg[i]); } values.push_back(val); } @@ -107,51 +111,52 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), if (expand) { for (int i = 0; i < nvalues; i++) delete[] earg[i]; memory->sfree(earg); + memory->sfree(amap); } // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0) error->all(FLERR,"Illegal fix ave/atom nevery value: {}", nevery); - if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/atom nrepeat value: {}", nrepeat); - if (peratom_freq <= 0) error->all(FLERR,"Illegal fix ave/atom nfreq value: {}", peratom_freq); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/atom nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/atom nrepeat value: {}", nrepeat); + if (peratom_freq <= 0) error->all(FLERR, 5, "Illegal fix ave/atom nfreq value: {}", peratom_freq); if (peratom_freq % nevery || nrepeat*nevery > peratom_freq) - error->all(FLERR,"Inconsistent fix ave/atom nevery/nrepeat/nfreq values"); + error->all(FLERR, Error::NOPOINTER, "Inconsistent fix ave/atom nevery/nrepeat/nfreq values"); for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/atom does not exist", val.id); + if (!val.val.c) error->all(FLERR, val.iarg, "Compute ID {} for fix ave/atom does not exist", val.id); if (val.val.c->peratom_flag == 0) - error->all(FLERR, "Fix ave/atom compute {} does not calculate per-atom values", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom compute {} does not calculate per-atom values", val.id); if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) - error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom vector", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom compute {} does not calculate a per-atom vector", val.id); if (val.argindex && val.val.c->size_peratom_cols == 0) - error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom array", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom compute {} does not calculate a per-atom array", val.id); if (val.argindex && val.argindex > val.val.c->size_peratom_cols) - error->all(FLERR,"Fix ave/atom compute {} array is accessed out-of-range", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom compute {} array is accessed out-of-range", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/atom does not exist", val.id); + if (!val.val.f) error->all(FLERR, val.iarg, "Fix ID {} for fix ave/atom does not exist", val.id); if (val.val.f->peratom_flag == 0) - error->all(FLERR, "Fix ave/atom fix {} does not calculate per-atom values", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom fix {} does not calculate per-atom values", val.id); if (val.argindex == 0 && val.val.f->size_peratom_cols != 0) - error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom vector", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom fix {} does not calculate a per-atom vector", val.id); if (val.argindex && val.val.f->size_peratom_cols == 0) - error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom array", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom fix {} does not calculate a per-atom array", val.id); if (val.argindex && val.argindex > val.val.f->size_peratom_cols) - error->all(FLERR,"Fix ave/atom fix {} array is accessed out-of-range", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom fix {} array is accessed out-of-range", val.id); if (nevery % val.val.f->peratom_freq) - error->all(FLERR, "Fix {} for fix ave/atom not computed at compatible time", val.id); + error->all(FLERR, val.iarg, "Fix {} for fix ave/atom not computed at compatible time", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/atom does not exist", val.id); + error->all(FLERR, val.iarg, "Variable name {} for fix ave/atom does not exist", val.id); if (input->variable->atomstyle(val.val.v) == 0) - error->all(FLERR,"Fix ave/atom variable {} is not atom-style variable", val.id); + error->all(FLERR, val.iarg, "Fix ave/atom variable {} is not atom-style variable", val.id); } } @@ -214,16 +219,18 @@ void FixAveAtom::init() for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR, "Compute ID {} for fix ave/atom does not exist", val.id); + if (!val.val.c) + error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix ave/atom does not exist", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/atom does not exist", val.id); + if (!val.val.f) + error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for fix ave/atom does not exist", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/atom does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, "Variable name {} for fix ave/atom does not exist", val.id); } } diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 8edf632b00..b543841bd2 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -43,6 +43,7 @@ class FixAveAtom : public Fix { struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 + int iarg; // argument index in original argument list std::string id; // compute/fix/variable ID union { class Compute *c; diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index f5dc36eac9..e713842872 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -41,10 +41,11 @@ enum { ONE, RUNNING, WINDOW }; /* ---------------------------------------------------------------------- */ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), nvalues(0), nrepeat(0), fp(nullptr), idchunk(nullptr), varatom(nullptr), - count_one(nullptr), count_many(nullptr), count_sum(nullptr), values_one(nullptr), - values_many(nullptr), values_sum(nullptr), count_total(nullptr), count_list(nullptr), - values_total(nullptr), values_list(nullptr) + Fix(lmp, narg, arg), nvalues(0), nrepeat(0), format(nullptr), tstring(nullptr), + sstring(nullptr), id_bias(nullptr), tbias(nullptr), fp(nullptr), chunk_volume_vec(nullptr), + idchunk(nullptr), cchunk(nullptr), varatom(nullptr), count_one(nullptr), count_many(nullptr), + count_sum(nullptr), values_one(nullptr), values_many(nullptr), values_sum(nullptr), + count_total(nullptr), count_list(nullptr), values_total(nullptr), values_list(nullptr) { if (narg < 7) utils::missing_cmd_args(FLERR, "fix ave/chunk", error); @@ -61,12 +62,13 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : char *group = arg[1]; // expand args if any have wildcard character "*" - + const int ioffset = 7; int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR, narg - 7, &arg[7], 1, earg, lmp); + int *amap = nullptr; + int nargnew = utils::expand_args(FLERR, narg - ioffset, &arg[ioffset], 1, earg, lmp, &amap); - if (earg != &arg[7]) expand = 1; + if (earg != &arg[ioffset]) expand = 1; arg = earg; // parse values until one isn't recognized @@ -80,6 +82,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : value_t val; val.id = ""; val.val.c = nullptr; + if (expand) val.iarg = amap[iarg] + ioffset; + else val.iarg = iarg + ioffset; + if (strcmp(arg[iarg],"vx") == 0) { val.which = ArgInfo::V; @@ -121,7 +126,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Unknown fix ave/chunk data value: {}", arg[iarg]); + error->all(FLERR, val.iarg, "Unknown fix ave/chunk data value: {}", arg[iarg]); val.which = argi.get_type(); val.argindex = argi.get_index1(); @@ -132,7 +137,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : } nvalues = values.size(); - if (nvalues == 0) error->all(FLERR, "No values in fix ave/chunk command"); + if (nvalues == 0) + error->all(FLERR, ioffset, + "No values from computes, fixes, or variables used in fix ave/chunk command"); // optional args @@ -141,12 +148,10 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : ave = ONE; nwindow = 0; biasflag = 0; - id_bias = nullptr; adof = domain->dimension; cdof = 0.0; overwrite = 0; - format_user = nullptr; - format = (char *) " %g"; + format = utils::strdup(" %g"); char *title1 = nullptr; char *title2 = nullptr; char *title3 = nullptr; @@ -163,18 +168,19 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg+1],"none") == 0) { normflag = SAMPLE; scaleflag = NOSCALE; - } else error->all(FLERR,"Unknown fix ave/chunk norm mode: {}", arg[iarg+1]); + } else error->all(FLERR, iarg + 1, "Unknown fix ave/chunk norm mode: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW; - else error->all(FLERR,"Unknown fix ave/chunk ave mode: {}", arg[iarg+1]); + else error->all(FLERR, iarg + 1, "Unknown fix ave/chunk ave mode: {}", arg[iarg+1]); if (ave == WINDOW) { if (iarg+3 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk number of windows: {}", nwindow); + if (nwindow <= 0) + error->all(FLERR, iarg + 2, "Illegal fix ave/chunk number of windows: {}", nwindow); } iarg += 2; if (ave == WINDOW) iarg++; @@ -200,8 +206,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); else fp = fopen(arg[iarg+1],"a"); if (fp == nullptr) - error->one(FLERR, "Cannot open fix ave/chunk file {}: {}", - arg[iarg+1], utils::getsyserror()); + error->one(FLERR, iarg+1, "Cannot open fix ave/chunk file {}: {}", arg[iarg+1], + utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { @@ -209,9 +215,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : iarg += 1; } else if (strcmp(arg[iarg],"format") == 0) { if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk format", error); - delete[] format_user; - format_user = utils::strdup(arg[iarg+1]); - format = format_user; + delete[] format; + format = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title1") == 0) { if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk title1", error); @@ -228,26 +233,26 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Unknown fix ave/chunk keyword: {}", arg[iarg]); + } else error->all(FLERR, iarg, "Unknown fix ave/chunk keyword: {}", arg[iarg]); } // setup and error check - if (nevery <= 0) error->all(FLERR,"Illegal fix ave/chunk nevery value: {}", nevery); - if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/chunk nrepeat value: {}", nrepeat); - if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/chunk nfreq value: {}", nfreq); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/chunk nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/chunk nrepeat value: {}", nrepeat); + if (nfreq <= 0) error->all(FLERR, 5, "Illegal fix ave/chunk nfreq value: {}", nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Inconsistent fix ave/chunk nevery/nrepeat/nfreq values"); + error->all(FLERR, Error::NOPOINTER, "Inconsistent fix ave/chunk nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) - error->all(FLERR,"Fix ave/chunk overwrite keyword requires ave running setting"); + error->all(FLERR, Error::NOPOINTER, "Fix ave/chunk overwrite keyword requires ave running setting"); if (biasflag) { tbias = modify->get_compute_by_id(id_bias); - if (!tbias) error->all(FLERR,"Could not find compute ID {} for temperature bias", id_bias); + if (!tbias) error->all(FLERR, 6, "Could not find compute ID {} for temperature bias", id_bias); if (tbias->tempflag == 0) - error->all(FLERR,"Bias compute {} does not calculate temperature", id_bias); + error->all(FLERR, 6, "Bias compute {} does not calculate temperature", id_bias); if (tbias->tempbias == 0) - error->all(FLERR,"Bias compute {} does not calculate a velocity bias", id_bias); + error->all(FLERR, 6, "Bias compute {} does not calculate a velocity bias", id_bias); } for (auto &val : values) { @@ -255,34 +260,34 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",val.id); + error->all(FLERR, val.iarg, "Compute ID {} for fix ave/chunk does not exist",val.id); if (val.val.c->peratom_flag == 0) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk compute {} does not calculate per-atom values",val.id); if (val.argindex == 0 && (val.val.c->size_peratom_cols != 0)) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk compute {} does not calculate a per-atom vector",val.id); if (val.argindex && (val.val.c->size_peratom_cols == 0)) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk compute {} does not calculate a per-atom array",val.id); if (val.argindex && (val.argindex > val.val.c->size_peratom_cols)) - error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk compute {} vector is accessed out-of-range",val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); if (!val.val.f) - error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",val.id); + error->all(FLERR, val.iarg, "Fix ID {} for fix ave/chunk does not exist",val.id); if (val.val.f->peratom_flag == 0) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk fix {} does not calculate per-atom values",val.id); if (val.argindex == 0 && (val.val.f->size_peratom_cols != 0)) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk fix {} does not calculate a per-atom vector",val.id); if (val.argindex && (val.val.f->size_peratom_cols == 0)) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk fix {} does not calculate a per-atom array",val.id); if (val.argindex && val.argindex > val.val.f->size_peratom_cols) - error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk fix {} vector is accessed out-of-range",val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",val.id); + error->all(FLERR, val.iarg, "Variable name {} for fix ave/chunk does not exist",val.id); if (input->variable->atomstyle(val.val.v) == 0) - error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",val.id); + error->all(FLERR, val.iarg, "Fix ave/chunk variable {} is not atom-style variable",val.id); } } @@ -292,8 +297,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); if (!cchunk) - error->all(FLERR,"Chunk/atom compute {} does not exist or is " - "incorrect style for fix ave/chunk",idchunk); + error->all(FLERR, 6, "Chunk/atom compute {} does not exist or is incorrect style for fix ave/chunk", + idchunk); if ((nrepeat > 1) || (ave == RUNNING) || (ave == WINDOW)) cchunk->lockcount++; lockforever = 0; @@ -327,7 +332,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing file header"); + error->one(FLERR, Error::NOPOINTER, "Error writing file header"); filepos = platform::ftell(fp); } @@ -413,20 +418,7 @@ FixAveChunk::~FixAveChunk() } delete[] idchunk; - fp = nullptr; - varatom = nullptr; - count_one = nullptr; - count_many = nullptr; - count_sum = nullptr; - count_total = nullptr; - count_list = nullptr; - values_one = nullptr; - values_many = nullptr; - values_sum = nullptr; - values_total = nullptr; - values_list = nullptr; - idchunk = nullptr; - cchunk = nullptr; + delete[] format; } /* ---------------------------------------------------------------------- */ @@ -447,7 +439,7 @@ void FixAveChunk::init() cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); if (!cchunk) - error->all(FLERR,"Chunk/atom compute {} does not exist or is " + error->all(FLERR, Error::NOLASTLINE, "Chunk/atom compute {} does not exist or is " "incorrect style for fix ave/chunk",idchunk); if (biasflag) { @@ -459,19 +451,23 @@ void FixAveChunk::init() for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist", val.id); + if (!val.val.c) + error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix ave/chunk does not exist", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/chunk does not exist", val.id); + if (!val.val.f) + error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for fix ave/chunk does not exist", val.id); if (nevery % val.val.f->peratom_freq) - error->all(FLERR, "Fix {} for fix ave/chunk not computed at compatible time", val.id); + error->all(FLERR, Error::NOLASTLINE, "Fix {} for fix ave/chunk not computed at compatible time", + val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/chunk does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, "Variable name {} for fix ave/chunk does not exist" + , val.id); } } @@ -980,14 +976,14 @@ void FixAveChunk::end_of_step() } } if (ferror(fp)) - error->one(FLERR,"Error writing averaged chunk data"); + error->one(FLERR, Error::NOLASTLINE, "Error writing averaged chunk data"); fflush(fp); if (overwrite) { bigint fileend = platform::ftell(fp); if ((fileend > 0) && (platform::ftruncate(fp,fileend))) - error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror()); + error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror()); } } } diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 0919a17acf..01dd4965cf 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -39,6 +39,7 @@ class FixAveChunk : public Fix { struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 + int iarg; // argument index in original argument list std::string id; // compute/fix/variable ID union { class Compute *c; @@ -52,7 +53,7 @@ class FixAveChunk : public Fix { int normflag, scaleflag, overwrite, biasflag, colextra; bigint nvalid, nvalid_last; double adof, cdof; - char *format, *format_user; + char *format; char *tstring, *sstring, *id_bias; class Compute *tbias; // ptr to additional bias compute FILE *fp; diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index a99ffd3d68..10280682df 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -55,11 +55,13 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : // expand args if any have wildcard character "*" + const int ioffset = 6; int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR, narg - 6, &arg[6], 0, earg, lmp); + int *amap = nullptr; + int nargnew = utils::expand_args(FLERR, narg - ioffset, &arg[ioffset], 0, earg, lmp, &amap); - if (earg != &arg[6]) expand = 1; + if (earg != &arg[ioffset]) expand = 1; arg = earg; // parse values @@ -69,9 +71,12 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : ArgInfo argi(arg[iarg]); value_t val; + if (expand) val.iarg = amap[iarg] + ioffset; + else val.iarg = iarg + ioffset; + if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR, "Unknown fix ave/correlate data type: {}", arg[iarg]); + error->all(FLERR, val.iarg, "Unknown fix ave/correlate data type: {}", arg[iarg]); val.which = argi.get_type(); val.argindex = argi.get_index1(); @@ -89,7 +94,6 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : ave = ONE; startstep = 0; prefactor = 1.0; - fp = nullptr; overwrite = 0; char *title1 = nullptr; char *title2 = nullptr; @@ -104,13 +108,13 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER; else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER; else if (strcmp(arg[iarg+1],"full") == 0) type = FULL; - else error->all(FLERR,"Unknown fix ave/correlate type: {}"); + else error->all(FLERR, iarg+1, "Unknown fix ave/correlate type: {}"); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; - else error->all(FLERR,"Unknown fix ave/correlate ave mode: {}", arg[iarg+1]); + else error->all(FLERR, iarg+1, "Unknown fix ave/correlate ave mode: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"start") == 0) { if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate start", error); @@ -125,8 +129,8 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : if (comm->me == 0) { fp = fopen(arg[iarg+1],"w"); if (fp == nullptr) - error->one(FLERR,"Cannot open fix ave/correlate file {}:"" {}", - arg[iarg+1], utils::getsyserror()); + error->one(FLERR, iarg+1, "Cannot open fix ave/correlate file {}:"" {}", arg[iarg+1], + utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { @@ -147,53 +151,53 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Unkown fix ave/correlate keyword: {}", arg[iarg]); + } else error->all(FLERR, iarg, "Unkown fix ave/correlate keyword: {}", arg[iarg]); } // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0) error->all(FLERR,"Illegal fix ave/correlate nevery value: {}", nevery); - if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/correlate nrepeat value: {}", nrepeat); - if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/correlate nfreq value: {}", nfreq); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/correlate nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/correlate nrepeat value: {}", nrepeat); + if (nfreq <= 0) error->all(FLERR, 5, "Illegal fix ave/correlate nfreq value: {}", nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Inconsistent fix ave/correlate nevery/nrepeat/nfreq values"); + error->all(FLERR, Error::NOPOINTER, "Inconsistent fix ave/correlate nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) - error->all(FLERR,"Fix ave/correlate overwrite keyword requires ave running setting"); + error->all(FLERR, Error::NOPOINTER, "Fix ave/correlate overwrite keyword requires ave running setting"); for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR, "Compute ID {} for fix ave/correlate does not exist", val.id); + error->all(FLERR, val.iarg, "Compute ID {} for fix ave/correlate does not exist", val.id); if (val.argindex == 0 && val.val.c->scalar_flag == 0) - error->all(FLERR, "Fix ave/correlate compute {} does not calculate a scalar", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate compute {} does not calculate a scalar", val.id); if (val.argindex && val.val.c->vector_flag == 0) - error->all(FLERR, "Fix ave/correlate compute {} does not calculate a vector", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate compute {} does not calculate a vector", val.id); if (val.argindex && val.argindex > val.val.c->size_vector) - error->all(FLERR, "Fix ave/correlate compute {} vector is accessed out-of-range", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate compute {} vector is accessed out-of-range", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/correlate does not exist", val.id); + if (!val.val.f) error->all(FLERR, val.iarg, "Fix ID {} for fix ave/correlate does not exist", val.id); if (val.argindex == 0 && val.val.f->scalar_flag == 0) - error->all(FLERR, "Fix ave/correlate fix {} does not calculate a scalar", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate fix {} does not calculate a scalar", val.id); if (val.argindex && val.val.f->vector_flag == 0) - error->all(FLERR, "Fix ave/correlate fix {} does not calculate a vector", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate fix {} does not calculate a vector", val.id); if (val.argindex && val.argindex > val.val.f->size_vector) - error->all(FLERR, "Fix ave/correlate fix {} vector is accessed out-of-range", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate fix {} vector is accessed out-of-range", val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for fix ave/correlate not computed at compatible time", val.id); + error->all(FLERR, val.iarg, "Fix {} for fix ave/correlate not computed at compatible time", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR, "Variable name {} for fix ave/correlate does not exist", val.id); + error->all(FLERR, val.iarg, "Variable name {} for fix ave/correlate does not exist", val.id); if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) - error->all(FLERR, "Fix ave/correlate variable {} is not equal-style variable", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate variable {} is not equal-style variable", val.id); if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) - error->all(FLERR, "Fix ave/correlate variable {} is not vector-style variable", val.id); + error->all(FLERR, val.iarg, "Fix ave/correlate variable {} is not vector-style variable", val.id); } } @@ -241,7 +245,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing ave/correlate header: {}", utils::getsyserror()); + error->one(FLERR, Error::NOPOINTER, "Error writing ave/correlate header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -328,16 +332,17 @@ void FixAveCorrelate::init() if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR, "Compute ID {} for fix ave/correlate does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix ave/correlate does not exist", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/correlate does not exist", val.id); + if (!val.val.f) + error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for fix ave/correlate does not exist", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for fix ave/correlate does not exist", val.id); + error->all(FLERR, Error::NOLASTLINE, "Variable name {} for fix ave/correlate does not exist", val.id); } } @@ -478,14 +483,15 @@ void FixAveCorrelate::end_of_step() fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing out fix ave/correlate data: {}", utils::getsyserror()); + error->one(FLERR, Error::NOLASTLINE, "Error writing out fix ave/correlate data: {}", + utils::getsyserror()); fflush(fp); if (overwrite) { bigint fileend = platform::ftell(fp); if ((fileend > 0) && (platform::ftruncate(fp,fileend))) - error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror()); + error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror()); } } diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 8637988b8b..be322ff11a 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -38,6 +38,7 @@ class FixAveCorrelate : public Fix { struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 + int iarg; // argument index in original argument list std::string id; // compute/fix/variable ID union { class Compute *c; diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 471d4191e7..9ed91294c0 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -1,4 +1,4 @@ -// clang-format off +// clang-format on /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -34,15 +34,14 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{ALL,SAMPLE,NONORM}; -enum{ONE,RUNNING,WINDOW}; -enum{DISCARD,KEEP}; +enum { ALL, SAMPLE, NONORM }; +enum { ONE, RUNNING, WINDOW }; +enum { DISCARD, KEEP }; // OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly static constexpr int OFFSET = 16384; -// clang-format on /* ---------------------------------------------------------------------- */ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : @@ -55,49 +54,60 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : bin(nullptr), skip(nullptr), vresult(nullptr) { if (narg < 10) utils::missing_cmd_args(FLERR, "fix ave/grid", error); - // clang-format off + pergrid_flag = 1; - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); - pergrid_freq = utils::inumeric(FLERR,arg[5],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); + pergrid_freq = utils::inumeric(FLERR, arg[5], false, lmp); time_depend = 1; - if (nevery <= 0 || nrepeat <= 0 || pergrid_freq <= 0) - error->all(FLERR,"Illegal fix ave/grid command"); - if (pergrid_freq % nevery || nrepeat*nevery > pergrid_freq) - error->all(FLERR,"Illegal fix ave/grid command"); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/grid nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/grid nrepeat value: {}", nrepeat); + if (pergrid_freq <= 0) + error->all(FLERR, 5, "Illegal fix ave/grid pergrid freq value: {}", pergrid_freq); + + if (pergrid_freq % nevery || nrepeat * nevery > pergrid_freq) + error->all(FLERR, Error::NOPOINTER, + "Inconsistent fix ave/grid nevery/nrepeat/pergrid_nfreq values"); // NOTE: allow Dxyz as well at some point ? - nxgrid = utils::inumeric(FLERR,arg[6],false,lmp); - nygrid = utils::inumeric(FLERR,arg[7],false,lmp); - nzgrid = utils::inumeric(FLERR,arg[8],false,lmp); + nxgrid = utils::inumeric(FLERR, arg[6], false, lmp); + nygrid = utils::inumeric(FLERR, arg[7], false, lmp); + nzgrid = utils::inumeric(FLERR, arg[8], false, lmp); // expand args if any have wildcard character "*" // this can reset nvalues + const int ioffset = 9; int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR,narg-9,&arg[9],1,earg,lmp); + int *amap = nullptr; + int nargnew = utils::expand_args(FLERR, narg - ioffset, &arg[ioffset], 1, earg, lmp, &amap); - if (earg != &arg[9]) expand = 1; + if (earg != &arg[ioffset]) expand = 1; arg = earg; // parse values until one isn't recognized (optional keyword) which = new int[nargnew]; argindex = new int[nargnew]; - ids = new char*[nargnew]; + iarg_orig = new int[nargnew]; + ids = new char *[nargnew]; value2index = new int[nargnew]; value2grid = new int[nargnew]; value2data = new int[nargnew]; + // clang-format off + modeatom = modegrid = 0; nvalues = 0; int iarg = 0; while (iarg < nargnew) { ids[nvalues] = nullptr; + if (expand) iarg_orig[iarg] = amap[iarg] + ioffset; + else iarg_orig[iarg] = iarg + ioffset; if (strcmp(arg[iarg],"vx") == 0) { which[nvalues] = ArgInfo::V; @@ -149,7 +159,8 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : ArgInfo argi(arg[iarg]); if (argi.get_type() == ArgInfo::NONE || argi.get_type() == ArgInfo::UNKNOWN) break; - if (argi.get_dim() > 1) error->all(FLERR,"Invalid fix ave/grid command"); + if (argi.get_dim() > 1) + error->all(FLERR, iarg_orig[iarg], "Invalid fix ave/grid argument: {}", arg[iarg]); // atom value has no colon @@ -167,8 +178,10 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : int igrid,idata,index; int iflag = utils::check_grid_reference((char *) "Fix ave/grid", - arg[iarg],nevery,ids[nvalues],igrid,idata,index,lmp); - if (iflag < 0) error->all(FLERR,"Invalid grid reference in fix ave/grid command"); + arg[iarg], nevery, ids[nvalues], igrid, idata, index, lmp); + if (iflag < 0) + error->all(FLERR, iarg_orig[iarg], + "Invalid grid reference {} in fix ave/grid command", arg[iarg]); which[nvalues] = iflag; value2grid[nvalues] = igrid; @@ -181,11 +194,10 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : iarg++; } - if (nvalues == 0) error->all(FLERR,"No values in fix ave/grid command"); + if (nvalues == 0) error->all(FLERR, ioffset, "No values in fix ave/grid command"); if (modeatom && modegrid) - error->all(FLERR,"Fix ave/grid cannot operate on per-atom and " - "per-grid values"); + error->all(FLERR, "Fix ave/grid cannot operate on per-atom and per-grid values together"); // optional args @@ -199,54 +211,56 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : while (iarg < nargnew) { if (strcmp(arg[iarg],"discard") == 0) { - if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid discard", error); if (strcmp(arg[iarg+1],"yes") == 0) discardflag = DISCARD; else if (strcmp(arg[iarg+1],"no") == 0) discardflag = KEEP; - else error->all(FLERR,"Illegal fix ave/grid command"); + else error->all(FLERR, iarg_orig[iarg+1], + "Illegal fix ave/grid discard argument: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"norm") == 0) { - if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid norm", error); if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL; else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE; else if (strcmp(arg[iarg+1],"none") == 0) normflag = NONORM; - else error->all(FLERR,"Illegal fix ave/grid command"); + else error->all(FLERR, iarg_orig[iarg+1], + "Illegal fix ave/grid norm argument: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid ave", error); if (strcmp(arg[iarg+1],"one") == 0) aveflag = ONE; else if (strcmp(arg[iarg+1],"running") == 0) aveflag = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) aveflag = WINDOW; - else error->all(FLERR,"Illegal fix ave/grid command"); + else error->all(FLERR, iarg_orig[iarg+1], + "Illegal fix ave/grid ave argument: {}", arg[iarg+1]); if (aveflag == WINDOW) { - if (iarg+3 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+3 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/grid command"); + if (nwindow <= 0) + error->all(FLERR, iarg_orig[iarg+2], + "Illegal fix ave/grid ave window argument: {}", arg[iarg+2]); iarg++; } iarg += 2; } else if (strcmp(arg[iarg],"bias") == 0) { - if (iarg+2 > nargnew) - error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid bias", error); biasflag = 1; delete[] id_bias; id_bias = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"adof") == 0) { - if (iarg+2 > nargnew) - error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid adof", error); adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"cdof") == 0) { - if (iarg+2 > nargnew) - error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/grid cdof", error); cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix ave/grid command"); + } else error->all(FLERR, iarg_orig[iarg], "Unknown fix ave/grid keyword: {}", arg[iarg]); } // if wildcard expansion occurred, free earg memory from exapnd_args() @@ -254,6 +268,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : if (expand) { for (int i = 0; i < nvalues; i++) delete[] earg[i]; memory->sfree(earg); + memory->sfree(amap); } // more error checks @@ -269,11 +284,11 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : if (biasflag) { tbias = modify->get_compute_by_id(id_bias); if (!tbias) - error->all(FLERR,"Could not find compute ID for temperature bias"); + error->all(FLERR,"Could not find compute ID {} for temperature bias", id_bias); if (tbias->tempflag == 0) - error->all(FLERR,"Bias compute does not calculate temperature"); + error->all(FLERR,"Bias compute ID {} does not calculate temperature", id_bias); if (tbias->tempbias == 0) - error->all(FLERR,"Bias compute does not calculate a velocity bias"); + error->all(FLERR,"Bias compute ID {} does not calculate a velocity bias", id_bias); } // error checks for ATOM mode @@ -283,37 +298,46 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : if (which[i] == ArgInfo::COMPUTE) { auto icompute = modify->get_compute_by_id(ids[i]); if (!icompute) - error->all(FLERR,"Compute {} for fix ave/grid does not exist", ids[i]); + error->all(FLERR, iarg_orig[i], "Compute {} for fix ave/grid does not exist", ids[i]); if (icompute->peratom_flag == 0) - error->all(FLERR, "Fix ave/atom compute {} does not calculate per-atom values", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom compute {} does not calculate per-atom values", ids[i]); if ((argindex[i] == 0) && (icompute->size_peratom_cols != 0)) - error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom vector", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom compute {} does not calculate a per-atom vector", ids[i]); if (argindex[i] && (icompute->size_peratom_cols == 0)) - error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom array", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom compute {} does not calculate a per-atom array", ids[i]); if (argindex[i] && (argindex[i] > icompute->size_peratom_cols)) - error->all(FLERR,"Fix ave/atom compute {} array is accessed out-of-range", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom compute {} array is accessed out-of-range", ids[i]); } else if (which[i] == ArgInfo::FIX) { auto ifix = modify->get_fix_by_id(ids[i]); if (!ifix) - error->all(FLERR,"Fix {} for fix ave/atom does not exist", ids[i]); + error->all(FLERR, iarg_orig[i], "Fix {} for fix ave/atom does not exist", ids[i]); if (ifix->peratom_flag == 0) - error->all(FLERR,"Fix ave/atom fix {} does not calculate per-atom values", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom fix {} does not calculate per-atom values", ids[i]); if ((argindex[i] == 0) && (ifix->size_peratom_cols != 0)) - error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom vector", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom fix {} does not calculate a per-atom vector", ids[i]); if (argindex[i] && (ifix->size_peratom_cols == 0)) - error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom array", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom fix {} does not calculate a per-atom array", ids[i]); if (argindex[i] && (argindex[i] > ifix->size_peratom_cols)) - error->all(FLERR,"Fix ave/atom fix {} array is accessed out-of-range", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix ave/atom fix {} array is accessed out-of-range", ids[i]); if (nevery % ifix->peratom_freq) - error->all(FLERR, "Fix {} for fix ave/atom not computed at compatible time", ids[i]); + error->all(FLERR, iarg_orig[i], + "Fix {} for fix ave/atom not computed at compatible time", ids[i]); } else if (which[i] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[i]); if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/atom does not exist"); + error->all(FLERR, iarg_orig[i], "Variable name for fix ave/atom does not exist"); if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/atom variable is not atom-style variable"); + error->all(FLERR, iarg_orig[i], "Fix ave/atom variable is not atom-style variable"); } } } @@ -367,6 +391,7 @@ FixAveGrid::~FixAveGrid() { delete[] which; delete[] argindex; + delete[] iarg_orig; for (int m = 0; m < nvalues; m++) delete[] ids[m]; delete[] ids; delete[] id_bias; @@ -419,7 +444,7 @@ void FixAveGrid::init() if (biasflag) { tbias = modify->get_compute_by_id(id_bias); if (!tbias) - error->all(FLERR,"Could not find compute ID for temperature bias"); + error->all(FLERR, Error::NOLASTLINE, "Could not find compute ID for temperature bias"); } // set indices and check validity of all computes,fixes,variables @@ -428,19 +453,19 @@ void FixAveGrid::init() if (which[m] == ArgInfo::COMPUTE) { int icompute = modify->find_compute(ids[m]); if (icompute < 0) - error->all(FLERR,"Compute {} for fix ave/grid does not exist", ids[m]); + error->all(FLERR, Error::NOLASTLINE, "Compute {} for fix ave/grid does not exist", ids[m]); value2index[m] = icompute; } else if (which[m] == ArgInfo::FIX) { int ifix = modify->find_fix(ids[m]); if (ifix < 0) - error->all(FLERR,"Fix {} for fix ave/grid does not exist", ids[m]); + error->all(FLERR, Error::NOLASTLINE, "Fix {} for fix ave/grid does not exist", ids[m]); value2index[m] = ifix; } else if (which[m] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[m]); if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/grid does not exist"); + error->all(FLERR, Error::NOLASTLINE, "Variable name for fix ave/grid does not exist"); value2index[m] = ivariable; } else value2index[m] = -1; @@ -467,7 +492,7 @@ void FixAveGrid::init() } grid2d->get_size(nxtmp,nytmp); if (nxtmp != nxgrid || nytmp != nygrid) - error->all(FLERR,"Fix ave/grid value grid sizes do not match"); + error->all(FLERR, Error::NOLASTLINE, "Fix ave/grid value grid sizes do not match"); } else { if (which[m] == ArgInfo::COMPUTE) { @@ -479,7 +504,7 @@ void FixAveGrid::init() } grid3d->get_size(nxtmp,nytmp,nztmp); if (nxtmp != nxgrid || nytmp != nygrid || nztmp != nzgrid) - error->all(FLERR,"Fix ave/grid value grid sizes do not match"); + error->all(FLERR, Error::NOLASTLINE, "Fix ave/grid value grid sizes do not match"); } } } @@ -841,7 +866,7 @@ void FixAveGrid::atom2grid() } } - if (flag) error->one(FLERR,"Out of range fix ave/grid atoms"); + if (flag) error->one(FLERR, Error::NOLASTLINE, "Out of range fix ave/grid atoms"); if (triclinic) domain->lamda2x(nlocal); diff --git a/src/fix_ave_grid.h b/src/fix_ave_grid.h index 23c6ccc253..6c7324ff1e 100644 --- a/src/fix_ave_grid.h +++ b/src/fix_ave_grid.h @@ -66,7 +66,7 @@ class FixAveGrid : public Fix { int dimension, triclinic; - int *which, *argindex; + int *which, *argindex, *iarg_orig; char **ids; int *value2index, *value2grid, *value2data; diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index b990f46997..5059e998fe 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -113,66 +113,48 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : value_t val; val.id = ""; val.val.c = nullptr; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; if (strcmp(arg[i],"x") == 0) { val.which = ArgInfo::X; val.argindex = 0; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"y") == 0) { val.which = ArgInfo::X; val.argindex = 1; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"z") == 0) { val.which = ArgInfo::X; val.argindex = 2; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vx") == 0) { val.which = ArgInfo::V; val.argindex = 0; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vy") == 0) { val.which = ArgInfo::V; val.argindex = 1; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vz") == 0) { val.which = ArgInfo::V; val.argindex = 2; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fx") == 0) { val.which = ArgInfo::F; val.argindex = 0; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fy") == 0) { val.which = ArgInfo::F; val.argindex = 1; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fz") == 0) { val.which = ArgInfo::F; val.argindex = 2; - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; } else { ArgInfo argi(arg[i]); if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR, amap[i] + ioffset, "Invalid {} argument: {}", mycmd, arg[i]); + error->all(FLERR, val.iarg, "Invalid {} argument: {}", mycmd, arg[i]); val.which = argi.get_type(); val.argindex = argi.get_index1(); - if (expand) val.iarg = amap[i] + ioffset; - else val.iarg = i + ioffset; val.id = argi.get_name(); } values.push_back(val); @@ -190,9 +172,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (nfreq <= 0) error->all(FLERR, 5, "Illegal {} nfreq value: {}", mycmd, nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR, "Inconsistent {} nevery/nrepeat/nfreq values", mycmd); + error->all(FLERR, Error::NOPOINTER, "Inconsistent {} nevery/nrepeat/nfreq values", mycmd); if (ave != RUNNING && overwrite) - error->all(FLERR,"{} overwrite keyword requires ave running setting", mycmd); + error->all(FLERR, Error::NOPOINTER, "{} overwrite keyword requires ave running setting", mycmd); int kindglobal,kindperatom,kindlocal; for (auto &val : values) { @@ -262,9 +244,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : // for fix inputs, check that fix frequency is acceptable if (kind == PERATOM && mode == SCALAR) - error->all(FLERR, "{} cannot process per-atom values in scalar mode", mycmd); + error->all(FLERR, Error::NOPOINTER, "{} cannot process per-atom values in scalar mode", mycmd); if (kind == LOCAL && mode == SCALAR) - error->all(FLERR,"{} cannot process local values in scalar mode", mycmd); + error->all(FLERR, Error::NOPOINTER, "{} cannot process local values in scalar mode", mycmd); for (auto &val : values) { if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { @@ -377,7 +359,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (title3) fprintf(fp,"%s\n",title3); else fprintf(fp,"# Bin Coord Count Count/Total\n"); - if (ferror(fp)) error->one(FLERR, "Error writing file header: {}", utils::getsyserror()); + if (ferror(fp)) + error->one(FLERR, Error::NOPOINTER, "Error writing file header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index e5a47881a5..41f18393d6 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -198,7 +198,7 @@ void FixAveHistoWeight::end_of_step() if (j == 0) weight = val1.val.f->compute_scalar(); else weight = val1.val.f->compute_vector(j-1); } else if (kind == GLOBAL && mode == VECTOR) { - error->all(FLERR,"Fix ave/histo/weight option not yet supported"); + error->all(FLERR, Error::NOLASTLINE, "Fix ave/histo/weight option not yet supported"); // NOTE: need to allocate local storage if (j == 0) { int n = val1.val.f->size_vector; @@ -465,7 +465,7 @@ void FixAveHistoWeight::end_of_step() fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0); if (ferror(fp)) - error->one(FLERR,"Error writing out histogram data"); + error->one(FLERR, Error::NOLASTLINE, "Error writing out histogram data"); fflush(fp); if (overwrite) { diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 3246e0ff10..7b5d394cd4 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -34,16 +34,15 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{ ONE, RUNNING, WINDOW }; -enum{ SCALAR, VECTOR }; +enum { ONE, RUNNING, WINDOW }; +enum { SCALAR, VECTOR }; /* ---------------------------------------------------------------------- */ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - nvalues(0), fp(nullptr), offlist(nullptr), format(nullptr), format_user(nullptr), - vector(nullptr), vector_total(nullptr), vector_list(nullptr), - column(nullptr), array(nullptr), array_total(nullptr), array_list(nullptr) + Fix(lmp, narg, arg), nvalues(0), fp(nullptr), offlist(nullptr), format(nullptr), vector(nullptr), + vector_total(nullptr), vector_list(nullptr), column(nullptr), array(nullptr), + array_total(nullptr), array_list(nullptr) { if (narg < 7) utils::missing_cmd_args(FLERR, "fix ave/time", error); @@ -100,9 +99,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : val.which = argi.get_type(); key2col[arg[i]] = i; - if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR, amap[i] + ioffset,"Invalid fix ave/time argument: {}", arg[i]); - val.argindex = argi.get_index1(); if (expand) val.iarg = amap[i] + ioffset; else val.iarg = i + ioffset; @@ -111,16 +107,20 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : val.id = argi.get_name(); val.val.c = nullptr; + if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) + error->all(FLERR, val.iarg, "Invalid fix ave/time argument: {}", arg[i]); + values.push_back(val); } if (nvalues != (int)values.size()) - error->all(FLERR, "Could not parse value data consistently for fix ave/time"); + error->all(FLERR, Error::NOPOINTER, + "Could not parse value data consistently for fix ave/time"); // set off columns now that nvalues is finalized for (int i = 0; i < noff; i++) { if (offlist[i] < 1 || offlist[i] > nvalues) - error->all(FLERR,"Invalid fix ave/time off column: {}", offlist[i]); + error->all(FLERR, Error::NOPOINTER, "Invalid fix ave/time off column: {}", offlist[i]); values[offlist[i] - 1].offcol = 1; } @@ -132,9 +132,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/time nrepeat value: {}", nrepeat); if (nfreq <= 0) error->all(FLERR, 5, "Illegal fix ave/time nfreq value: {}", nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Inconsistent fix ave/time nevery/nrepeat/nfreq values"); + error->all(FLERR, Error::NOPOINTER, "Inconsistent fix ave/time nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) - error->all(FLERR,"Fix ave/time overwrite keyword requires ave running setting"); + error->all(FLERR, Error::NOPOINTER, "Fix ave/time overwrite keyword requires ave running setting"); for (auto &val : values) { @@ -447,7 +447,7 @@ FixAveTime::~FixAveTime() } } - delete[] format_user; + delete[] format; delete[] extlist; if (fp && comm->me == 0) { @@ -1050,8 +1050,7 @@ void FixAveTime::options(int iarg, int narg, char **arg) offlist = nullptr; overwrite = 0; yaml_flag = yaml_header = false; - format_user = nullptr; - format = (char *) " %g"; + format = utils::strdup(" %g"); title1 = nullptr; title2 = nullptr; title3 = nullptr; @@ -1106,9 +1105,8 @@ void FixAveTime::options(int iarg, int narg, char **arg) iarg += 1; } else if (strcmp(arg[iarg],"format") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/time format", error); - delete[] format_user; - format_user = utils::strdup(arg[iarg+1]); - format = format_user; + delete[] format; + format = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title1") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/time title1", error); diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index 5aedc4443d..e6cefe2af0 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -69,7 +69,7 @@ class FixAveTime : public Fix { int ave, nwindow, startstep, mode; int noff, overwrite; int *offlist; - char *format, *format_user; + char *format; char *title1, *title2, *title3; bigint filepos; diff --git a/src/lammps.cpp b/src/lammps.cpp index 0a289fe006..cecad6e870 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -566,10 +566,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (!helpflag) utils::logmesg(this,"LAMMPS ({}{})\n", version, update_string); - // warn against using I/O redirection in parallel runs - if ((inflag == 0) && (universe->nprocs > 1)) - error->warning(FLERR, "Using I/O redirection is unreliable with parallel runs. " - "Better to use the -in switch to read input files."); utils::flush_buffers(this); } diff --git a/src/library.cpp b/src/library.cpp index 2cd9879e76..0127a0e198 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -2925,11 +2925,13 @@ int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) { return 0; } +/* ---------------------------------------------------------------------- */ + /** Evaluate an immediate variable expression * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function takes a string with an expression that can be used for :doc:`equal style variables `, evaluates it and returns @@ -2958,6 +2960,86 @@ double lammps_eval(void *handle, const char *expr) return result; } +/* ---------------------------------------------------------------------- */ + +/** Clear whether a compute has been invoked. + * +\verbatim embed:rst + +.. versionadded:: 4Feb2025 + + This function clears the invoked flag of all computes. + Called everywhere that computes are used, before computes are invoked. + The invoked flag is used to avoid re-invoking same compute multiple times + and to flag computes that store invocation times as having been invoked + +*See also* + :cpp:func:`lammps_addstep_compute_all` + :cpp:func:`lammps_addstep_compute` + +\endverbatim + + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + */ +void lammps_clearstep_compute(void *handle) { + auto lmp = (LAMMPS *) handle; + lmp->modify->clearstep_compute(); +} + +/* ---------------------------------------------------------------------- */ + +/** Add next timestep to all computes + * +\verbatim embed:rst + +.. versionadded:: 4Feb2025 + + loop over all computes + schedule next invocation for those that store invocation times + called when not sure what computes will be needed on newstep + do not loop only over n_timeflag, since may not be set yet + +*See also* + :cpp:func:`lammps_clearstep_compute` + :cpp:func:`lammps_addstep_compute` + +\endverbatim + + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param newstep pointer to bigint of next timestep the compute will be invoked + */ +void lammps_addstep_compute_all(void *handle, void *newstep) { + auto lmp = (LAMMPS *) handle; + auto ns = (bigint *) newstep; + if (lmp && lmp->modify && ns) lmp->modify->addstep_compute_all(*ns); +} +/* ---------------------------------------------------------------------- */ + +/** Add next timestep to compute if it has been invoked in the current timestep + * +\verbatim embed:rst + +.. versionadded:: 4Feb2025 + + loop over computes that store invocation times + if its invoked flag set on this timestep, schedule next invocation + called everywhere that computes are used, after computes are invoked + +*See also* + :cpp:func:`lammps_addstep_compute_all` + :cpp:func:`lammps_clearstep_compute` + +\endverbatim + + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param newstep next timestep the compute will be invoked + */ +void lammps_addstep_compute(void *handle, void *newstep) { + auto lmp = (LAMMPS *) handle; + auto ns = (bigint *) newstep; + if (lmp && lmp->modify && ns) lmp->modify->addstep_compute(*ns); +} + // ---------------------------------------------------------------------- // Library functions for scatter/gather operations of data // ---------------------------------------------------------------------- diff --git a/src/library.h b/src/library.h index f64ae9e7c2..99b251ee85 100644 --- a/src/library.h +++ b/src/library.h @@ -191,6 +191,10 @@ int lammps_set_internal_variable(void *handle, const char *name, double value); int lammps_variable_info(void *handle, int idx, char *buf, int bufsize); double lammps_eval(void *handle, const char *expr); +void lammps_clearstep_compute(void *handle); +void lammps_addstep_compute_all(void *handle, void * nextstep); +void lammps_addstep_compute(void *handle, void * nextstep); + /* ---------------------------------------------------------------------- * Library functions for scatter/gather operations of data * ---------------------------------------------------------------------- */ diff --git a/src/molecule.cpp b/src/molecule.cpp index 2a9b8a944d..ab793ab534 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -54,11 +54,14 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : { me = comm->me; - if (index >= narg) error->all(FLERR, "Illegal molecule command"); + if (index >= narg) utils::missing_cmd_args(FLERR, "molecule", error); id = utils::strdup(arg[0]); if (!utils::is_id(id)) - error->all(FLERR, "Molecule template ID must have only alphanumeric or underscore characters"); + error->all(FLERR, Error::ARGZERO, + "Molecule template ID {} must have only alphanumeric or underscore" + " characters", + id); // parse args until reach unknown arg (next file) @@ -66,49 +69,53 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : boffset = aoffset = doffset = ioffset = 0; sizescale = 1.0; - int ifile = index; - int iarg = ifile + 1; + fileiarg = index; + + int iarg = fileiarg + 1; while (iarg < narg) { if (strcmp(arg[iarg], "offset") == 0) { - if (iarg + 6 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "molecule offset", error); toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp); ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp); - if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0) - error->all(FLERR, "Illegal molecule command"); + if (toffset < 0) error->all(FLERR, iarg + 1, "Illegal atom type offset {}", toffset); + if (boffset < 0) error->all(FLERR, iarg + 2, "Illegal bond type offset {}", boffset); + if (aoffset < 0) error->all(FLERR, iarg + 3, "Illegal angle type offset {}", aoffset); + if (doffset < 0) error->all(FLERR, iarg + 4, "Illegal dihedral type offset {}", doffset); + if (ioffset < 0) error->all(FLERR, iarg + 5, "Illegal improper type offset {}", ioffset); iarg += 6; } else if (strcmp(arg[iarg], "toff") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule toff", error); toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (toffset < 0) error->all(FLERR, "Illegal molecule command"); + if (toffset < 0) error->all(FLERR, iarg + 1, "Illegal atom type offset {}", toffset); iarg += 2; } else if (strcmp(arg[iarg], "boff") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule boff", error); boffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (boffset < 0) error->all(FLERR, "Illegal molecule command"); + if (boffset < 0) error->all(FLERR, iarg + 1, "Illegal bond type offset {}", boffset); iarg += 2; } else if (strcmp(arg[iarg], "aoff") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule aoff", error); aoffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (aoffset < 0) error->all(FLERR, "Illegal molecule command"); + if (aoffset < 0) error->all(FLERR, iarg + 1, "Illegal angle type offset {}", aoffset); iarg += 2; } else if (strcmp(arg[iarg], "doff") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule doff", error); doffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (doffset < 0) error->all(FLERR, "Illegal molecule command"); + if (doffset < 0) error->all(FLERR, iarg + 1, "Illegal dihedral type offset {}", doffset); iarg += 2; } else if (strcmp(arg[iarg], "ioff") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule ioff", error); ioffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (ioffset < 0) error->all(FLERR, "Illegal molecule command"); + if (ioffset < 0) error->all(FLERR, iarg + 1, "Illegal improper type offset {}", ioffset); iarg += 2; } else if (strcmp(arg[iarg], "scale") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule scale", error); sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - if (sizescale <= 0.0) error->all(FLERR, "Illegal molecule command"); + if (sizescale <= 0.0) error->all(FLERR, iarg + 1, "Illegal scale factor {}", sizescale); iarg += 2; } else break; @@ -138,9 +145,10 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : // scan file for sizes of all fields and allocate storage for them if (me == 0) { - fp = fopen(arg[ifile], "r"); + fp = fopen(arg[fileiarg], "r"); if (fp == nullptr) - error->one(FLERR, "Cannot open molecule file {}: {}", arg[ifile], utils::getsyserror()); + error->one(FLERR, fileiarg, "Cannot open molecule file {}: {}", arg[fileiarg], + utils::getsyserror()); } Molecule::read(0); if (me == 0) fclose(fp); @@ -148,7 +156,7 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : // read file again to populate all fields - if (me == 0) fp = fopen(arg[ifile], "r"); + if (me == 0) fp = fopen(arg[fileiarg], "r"); Molecule::read(1); if (me == 0) fclose(fp); @@ -368,7 +376,7 @@ void Molecule::compute_inertia() tensor[0][1] = tensor[1][0] = itensor[5]; if (MathEigen::jacobi3(tensor, inertia, evectors)) - error->all(FLERR, "Insufficient Jacobi rotations for rigid molecule"); + error->all(FLERR, Error::NOLASTLINE, "Insufficient Jacobi rotations for rigid molecule"); ex[0] = evectors[0][0]; ex[1] = evectors[1][0]; @@ -423,7 +431,7 @@ void Molecule::read(int flag) if (me == 0) { eof = fgets(line, MAXLINE, fp); - if (eof == nullptr) error->one(FLERR, "Unexpected end of molecule file"); + if (eof == nullptr) error->one(FLERR, fileiarg, "Unexpected end of molecule file"); } if (flag == 0) title = utils::trim(line); @@ -480,7 +488,7 @@ void Molecule::read(int flag) com[1] *= sizescale; com[2] *= sizescale; if (domain->dimension == 2 && com[2] != 0.0) - error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d systems"); + error->all(FLERR, fileiarg, "Molecule file z center-of-mass must be 0.0 for 2d systems"); } else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+inertia")) { inertiaflag = 1; itensor[0] = values.next_double(); @@ -500,30 +508,32 @@ void Molecule::read(int flag) } else if (values.matches("^\\s*\\d+\\s+\\f+\\s+body")) { bodyflag = 1; avec_body = dynamic_cast(atom->style_match("body")); - if (!avec_body) error->all(FLERR, "Molecule file requires atom style body"); + if (!avec_body) error->all(FLERR, fileiarg, "Molecule file requires atom style body"); nibody = values.next_int(); ndbody = values.next_int(); nwant = 3; } else { // unknown header keyword if (values.matches("^\\s*\\f+\\s+\\S+")) { - error->one(FLERR, "Unknown keyword or incorrectly formatted header line: {}", line); + error->one(FLERR, fileiarg, "Unknown keyword or incorrectly formatted header line: {}", + line); } else break; } - if (nmatch != nwant) error->one(FLERR, "Invalid header line format in molecule file"); + if (nmatch != nwant) + error->one(FLERR, fileiarg, "Invalid header line format in molecule file"); } catch (TokenizerException &e) { - error->one(FLERR, "Invalid header in molecule file: {}", e.what()); + error->one(FLERR, fileiarg, "Invalid header in molecule file: {}", e.what()); } } // error checks - if (natoms < 1) error->all(FLERR, "No atoms or invalid atom count in molecule file"); - if (nbonds < 0) error->all(FLERR, "Invalid bond count in molecule file"); - if (nangles < 0) error->all(FLERR, "Invalid angle count in molecule file"); - if (ndihedrals < 0) error->all(FLERR, "Invalid dihedral count in molecule file"); - if (nimpropers < 0) error->all(FLERR, "Invalid improper count in molecule file"); + if (natoms < 1) error->all(FLERR, fileiarg, "No atoms or invalid atom count in molecule file"); + if (nbonds < 0) error->all(FLERR, fileiarg, "Invalid bond count in molecule file"); + if (nangles < 0) error->all(FLERR, fileiarg, "Invalid angle count in molecule file"); + if (ndihedrals < 0) error->all(FLERR, fileiarg, "Invalid dihedral count in molecule file"); + if (nimpropers < 0) error->all(FLERR, fileiarg, "Invalid improper count in molecule file"); // count = vector for tallying bonds,angles,etc per atom @@ -557,7 +567,7 @@ void Molecule::read(int flag) skip_lines(natoms, line, keyword); } else if (keyword == "Fragments") { if (nfragments == 0) - error->all(FLERR, "Found Fragments section but no nfragments setting in header"); + error->all(FLERR, fileiarg, "Found Fragments section but no nfragments setting in header"); fragmentflag = 1; if (flag) fragments(line); @@ -589,25 +599,23 @@ void Molecule::read(int flag) skip_lines(natoms, line, keyword); } else if (keyword == "Bonds") { - if (nbonds == 0) error->all(FLERR, "Found Bonds section but no nbonds setting in header"); + if (nbonds == 0) + error->all(FLERR, fileiarg, "Found Bonds section but no nbonds setting in header"); bondflag = tag_require = 1; bonds(flag, line); } else if (keyword == "Angles") { - if (nangles == 0) error->all(FLERR, "Found Angles section but no nangles setting in header"); + if (nangles == 0) + error->all(FLERR, fileiarg, "Found Angles section but no nangles setting in header"); angleflag = tag_require = 1; angles(flag, line); } else if (keyword == "Dihedrals") { if (ndihedrals == 0) - error->all(FLERR, - "Found Dihedrals section " - "but no ndihedrals setting in header"); + error->all(FLERR, fileiarg, "Found Dihedrals section but no ndihedrals setting in header"); dihedralflag = tag_require = 1; dihedrals(flag, line); } else if (keyword == "Impropers") { if (nimpropers == 0) - error->all(FLERR, - "Found Impropers section " - "but no nimpropers setting in header"); + error->all(FLERR, fileiarg, "Found Impropers section but no nimpropers setting in header"); improperflag = tag_require = 1; impropers(flag, line); @@ -631,7 +639,7 @@ void Molecule::read(int flag) shakeatomflag = tag_require = 1; if (shaketypeflag) shakeflag = 1; if (!shakeflagflag) - error->all(FLERR, "Shake Flags section must come before Shake Atoms section"); + error->all(FLERR, fileiarg, "Shake Flags section must come before Shake Atoms section"); if (flag) shakeatom_read(line); else @@ -640,7 +648,7 @@ void Molecule::read(int flag) shaketypeflag = 1; if (shakeatomflag) shakeflag = 1; if (!shakeflagflag) - error->all(FLERR, "Shake Flags section must come before Shake Bonds section"); + error->all(FLERR, fileiarg, "Shake Flags section must come before Shake Bonds section"); if (flag) shaketype_read(line); else @@ -648,12 +656,12 @@ void Molecule::read(int flag) } else if (keyword == "Body Integers") { if (bodyflag == 0 || nibody == 0) - error->all(FLERR, "Found Body Integers section but no setting in header"); + error->all(FLERR, fileiarg, "Found Body Integers section but no setting in header"); ibodyflag = 1; body(flag, 0, line); } else if (keyword == "Body Doubles") { if (bodyflag == 0 || ndbody == 0) - error->all(FLERR, "Found Body Doubles section but no setting in header"); + error->all(FLERR, fileiarg, "Found Body Doubles section but no setting in header"); dbodyflag = 1; body(flag, 1, line); } else { @@ -661,9 +669,9 @@ void Molecule::read(int flag) // Error: Either a too long/short section or a typo in the keyword if (utils::strmatch(keyword, "^[A-Za-z ]+$")) - error->one(FLERR, "Unknown section '{}' in molecule file\n", keyword); + error->all(FLERR, fileiarg, "Unknown section '{}' in molecule file\n", keyword); else - error->one(FLERR, + error->all(FLERR, fileiarg, "Unexpected line in molecule file while looking for the next section:\n{}", line); } @@ -674,23 +682,25 @@ void Molecule::read(int flag) if (flag == 0) { if ((nspecialflag && !specialflag) || (!nspecialflag && specialflag)) - error->all(FLERR, "Molecule file needs both Special Bond sections"); - if (specialflag && !bondflag) error->all(FLERR, "Molecule file has special flags but no bonds"); + error->all(FLERR, fileiarg, "Molecule file needs both Special Bond sections"); + if (specialflag && !bondflag) + error->all(FLERR, fileiarg, "Molecule file has special flags but no bonds"); if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag) - error->all(FLERR, "Molecule file shake info is incomplete"); + error->all(FLERR, fileiarg, "Molecule file shake info is incomplete"); if (bodyflag && nibody && ibodyflag == 0) - error->all(FLERR, "Molecule file has no Body Integers section"); + error->all(FLERR, fileiarg, "Molecule file has no Body Integers section"); if (bodyflag && ndbody && dbodyflag == 0) - error->all(FLERR, "Molecule file has no Body Doubles section"); + error->all(FLERR, fileiarg, "Molecule file has no Body Doubles section"); if (nfragments > 0 && !fragmentflag) - error->all(FLERR, "Molecule file has no Fragments section"); + error->all(FLERR, fileiarg, "Molecule file has no Fragments section"); } // auto-generate special bonds if needed and not in file if (bondflag && specialflag == 0) { if (domain->box_exist == 0) - error->all(FLERR, "Cannot auto-generate special bonds before simulation box is defined"); + error->all(FLERR, fileiarg, + "Cannot auto-generate special bonds before simulation box is defined"); if (flag) { special_generate(); @@ -704,8 +714,9 @@ void Molecule::read(int flag) if (bodyflag) { radiusflag = 1; - if (natoms != 1) error->all(FLERR, "Molecule natoms must be 1 for body particle"); - if (sizescale != 1.0) error->all(FLERR, "Molecule sizescale must be 1.0 for body particle"); + if (natoms != 1) error->all(FLERR, fileiarg, "Molecule natoms must be 1 for body particle"); + if (sizescale != 1.0) + error->all(FLERR, fileiarg, "Molecule sizescale must be 1.0 for body particle"); if (flag) { radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams); maxradius = radius[0]; @@ -730,11 +741,11 @@ void Molecule::coords(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) - error->all(FLERR, "Invalid line in Coords section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Coords section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Coords section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Coords section of molecule file"); count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); @@ -745,18 +756,19 @@ void Molecule::coords(char *line) x[iatom][2] *= sizescale; } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), + line); } for (int i = 0; i < natoms; i++) if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Coords section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Coords section of molecule file", i + 1); if (domain->dimension == 2) { for (int i = 0; i < natoms; i++) if (x[i][2] != 0.0) - error->all(FLERR, "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation", - i + 1); + error->all(FLERR, fileiarg, + "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation", i + 1); } } @@ -782,11 +794,13 @@ void Molecule::types(char *line) break; } } - if (nwords != 2) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + if (nwords != 2) + error->all(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); int iatom = utils::inumeric(FLERR, values[0], false, lmp); if (iatom < 1 || iatom > natoms) - error->all(FLERR, "Invalid atom index {} in {}: {}", iatom, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom index {} in {}: {}", iatom, location, + utils::trim(line)); count[--iatom]++; typestr = utils::utf8_subst(values[1]); @@ -798,22 +812,25 @@ void Molecule::types(char *line) } case 1: { // type label if (!atom->labelmapflag) - error->all(FLERR, "Invalid atom type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom type {} in {}: {}", typestr, location, + utils::trim(line)); type[iatom] = atom->lmap->find(typestr, Atom::ATOM); if (type[iatom] == -1) - error->all(FLERR, "Unknown atom type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Unknown atom type {} in {}: {}", typestr, location, + utils::trim(line)); break; } default: // invalid - error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + error->one(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); break; } } for (int i = 0; i < natoms; i++) { - if (count[i] == 0) error->all(FLERR, "Atom {} missing in {}", i + 1, location); + if (count[i] == 0) error->all(FLERR, fileiarg, "Atom {} missing in {}", i + 1, location); if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) - error->all(FLERR, "Invalid atom type {} for atom {} in molecule file", type[i], i + 1); + error->all(FLERR, fileiarg, "Invalid atom type {} for atom {} in molecule file", type[i], + i + 1); ntypes = MAX(ntypes, type[i]); } } @@ -831,26 +848,26 @@ void Molecule::molecules(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->all(FLERR, "Invalid line in Molecules section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Molecules section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Molecules section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Molecules section of molecule file"); count[iatom]++; molecule[iatom] = values.next_tagint(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Molecules section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Molecules section of molecule file", i + 1); } for (int i = 0; i < natoms; i++) { if (molecule[i] < 0) - error->all(FLERR, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1); + error->all(FLERR, fileiarg, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1); } for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules, molecule[i]); } @@ -868,21 +885,21 @@ void Molecule::fragments(char *line) ValueTokenizer values(utils::trim_comment(line)); if ((int) values.count() > natoms + 1) - error->all(FLERR, "Too many atoms per fragment in Fragments section of molecule file"); + error->all(FLERR, fileiarg, "Too many atoms per fragment in Fragments section of molecule file"); fragmentnames[i] = values.next_string(); while (values.has_next()) { int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, + error->all(FLERR, fileiarg, "Invalid atom ID {} for fragment {} in Fragments section of molecule file", iatom + 1, fragmentnames[i]); fragmentmask[i][iatom] = 1; } } } catch (TokenizerException &e) { - error->all(FLERR, + error->all(FLERR, fileiarg, "Invalid atom ID in Fragments section of " "molecule file: {}\n{}", e.what(), line); @@ -902,22 +919,22 @@ void Molecule::charges(char *line) ValueTokenizer values(utils::trim_comment(line)); if ((int) values.count() != 2) - error->all(FLERR, "Invalid line in Charges section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Charges section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Charges section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Charges section of molecule file"); count[iatom]++; q[iatom] = values.next_double(); } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Charges section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Charges section of molecule file", i + 1); } } @@ -935,10 +952,10 @@ void Molecule::diameters(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->all(FLERR, "Invalid line in Diameters section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Diameters section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Diameters section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Diameters section of molecule file"); count[iatom]++; radius[iatom] = values.next_double(); radius[iatom] *= sizescale; @@ -946,14 +963,14 @@ void Molecule::diameters(char *line) maxradius = MAX(maxradius, radius[iatom]); } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Diameters section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Diameters section of molecule file", i + 1); if (radius[i] < 0.0) - error->all(FLERR, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1); + error->all(FLERR, fileiarg, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1); } } @@ -970,11 +987,11 @@ void Molecule::dipoles(char *line) ValueTokenizer values(utils::trim_comment(line)); if ((int) values.count() != 4) - error->all(FLERR, "Invalid line in Dipoles section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Dipoles section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Dipoles section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Dipoles section of molecule file"); count[iatom]++; mu[iatom][0] = values.next_double(); @@ -982,12 +999,12 @@ void Molecule::dipoles(char *line) mu[iatom][2] = values.next_double(); } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Dipoles section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Dipoles section of molecule file: {}\n{}", e.what(), line); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Dipoles section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Dipoles section of molecule file", i + 1); } } @@ -1004,24 +1021,24 @@ void Molecule::masses(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->all(FLERR, "Invalid line in Masses section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Masses section of molecule file: {}", line); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->all(FLERR, "Invalid atom index in Masses section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Masses section of molecule file"); count[iatom]++; rmass[iatom] = values.next_double(); rmass[iatom] *= sizescale * sizescale * sizescale; } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line); + error->all(FLERR, fileiarg, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, "Atom {} missing in Masses section of molecule file", i + 1); + error->all(FLERR, fileiarg, "Atom {} missing in Masses section of molecule file", i + 1); if (rmass[i] <= 0.0) - error->all(FLERR, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1); + error->all(FLERR, fileiarg, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1); } } @@ -1056,7 +1073,7 @@ void Molecule::bonds(int flag, char *line) break; } } - if (nwords != 4) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + if (nwords != 4) error->all(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); typestr = utils::utf8_subst(values[1]); switch (utils::is_type(typestr)) { @@ -1067,14 +1084,14 @@ void Molecule::bonds(int flag, char *line) } case 1: { // type label if (!atom->labelmapflag) - error->all(FLERR, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line)); itype = atom->lmap->find(typestr, Atom::BOND); if (itype == -1) - error->all(FLERR, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line)); break; } default: // invalid - error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + error->one(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); break; } @@ -1082,9 +1099,9 @@ void Molecule::bonds(int flag, char *line) atom2 = utils::tnumeric(FLERR, values[3], false, lmp); if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) - error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom ID in {}: {}", location, utils::trim(line)); if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes))) - error->all(FLERR, "Invalid bond type in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid bond type in {}: {}", location, utils::trim(line)); if (flag) { m = atom1 - 1; @@ -1142,7 +1159,7 @@ void Molecule::angles(int flag, char *line) break; } } - if (nwords != 5) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + if (nwords != 5) error->all(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); typestr = utils::utf8_subst(values[1]); switch (utils::is_type(typestr)) { @@ -1153,14 +1170,14 @@ void Molecule::angles(int flag, char *line) } case 1: { // type label if (!atom->labelmapflag) - error->all(FLERR, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line)); itype = atom->lmap->find(typestr, Atom::ANGLE); if (itype == -1) - error->all(FLERR, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line)); break; } default: // invalid - error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + error->one(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); break; } @@ -1170,9 +1187,9 @@ void Molecule::angles(int flag, char *line) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) - error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom ID in {}: {}", location, utils::trim(line)); if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes))) - error->all(FLERR, "Invalid angle type in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid angle type in {}: {}", location, utils::trim(line)); if (flag) { m = atom2 - 1; @@ -1243,7 +1260,7 @@ void Molecule::dihedrals(int flag, char *line) break; } } - if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + if (nwords != 6) error->all(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); typestr = utils::utf8_subst(values[1]); switch (utils::is_type(typestr)) { @@ -1254,14 +1271,14 @@ void Molecule::dihedrals(int flag, char *line) } case 1: { // type label if (!atom->labelmapflag) - error->all(FLERR, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line)); itype = atom->lmap->find(typestr, Atom::DIHEDRAL); if (itype == -1) - error->all(FLERR, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line)); break; } default: // invalid - error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + error->one(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); break; } @@ -1274,9 +1291,9 @@ void Molecule::dihedrals(int flag, char *line) (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) - error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom ID in {}: {}", location, utils::trim(line)); if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes))) - error->all(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid dihedral type in {}: {}", location, utils::trim(line)); if (flag) { m = atom2 - 1; @@ -1358,7 +1375,7 @@ void Molecule::impropers(int flag, char *line) break; } } - if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + if (nwords != 6) error->all(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); typestr = utils::utf8_subst(values[1]); switch (utils::is_type(typestr)) { @@ -1369,14 +1386,14 @@ void Molecule::impropers(int flag, char *line) } case 1: { // type label if (!atom->labelmapflag) - error->all(FLERR, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line)); itype = atom->lmap->find(typestr, Atom::IMPROPER); if (itype == -1) - error->all(FLERR, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line)); + error->all(FLERR, fileiarg, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line)); break; } default: // invalid - error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line)); + error->one(FLERR, fileiarg, "Invalid format in {}: {}", location, utils::trim(line)); break; } @@ -1389,9 +1406,9 @@ void Molecule::impropers(int flag, char *line) (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) - error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid atom ID in {}: {}", location, utils::trim(line)); if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes))) - error->all(FLERR, "Invalid improper type in {}: {}", location, utils::trim(line)); + error->all(FLERR, fileiarg, "Invalid improper type in {}: {}", location, utils::trim(line)); if (flag) { m = atom2 - 1; @@ -1461,13 +1478,13 @@ void Molecule::nspecial_read(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) - error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}", line); + error->all(FLERR, fileiarg, "Invalid line in Special Bond Counts section of molecule file: {}", line); values.next_int(); c1 = values.next_tagint(); c2 = values.next_tagint(); c3 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}\n{}", + error->all(FLERR, fileiarg, "Invalid line in Special Bond Counts section of molecule file: {}\n{}", e.what(), line); } @@ -1494,18 +1511,18 @@ void Molecule::special_read(char *line) int nwords = values.count(); if (nwords != nspecial[i][2] + 1) - error->all(FLERR, "Molecule file special list does not match special count"); + error->all(FLERR, fileiarg, "Molecule file special list does not match special count"); values.next_int(); // ignore for (int m = 1; m < nwords; m++) { special[i][m - 1] = values.next_tagint(); if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1) - error->all(FLERR, "Invalid atom index in Special Bonds section of molecule file"); + error->all(FLERR, fileiarg, "Invalid atom index in Special Bonds section of molecule file"); } } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(), + error->all(FLERR, fileiarg, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(), line); } } @@ -1537,7 +1554,7 @@ void Molecule::special_generate() nspecial[i][0]++; nspecial[atom2][0]++; if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial) - error->all(FLERR, "Molecule auto special bond generation overflow"); + error->all(FLERR, fileiarg, "Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = atom2 + 1; tmpspecial[atom2][count[atom2]++] = i + 1; } @@ -1549,7 +1566,7 @@ void Molecule::special_generate() atom1 = i; atom2 = bond_atom[i][j]; if (count[atom1] >= atom->maxspecial) - error->all(FLERR, "Molecule auto special bond generation overflow"); + error->all(FLERR, fileiarg, "Molecule auto special bond generation overflow"); tmpspecial[i][count[atom1]++] = atom2; } } @@ -1572,7 +1589,7 @@ void Molecule::special_generate() } if (!dedup) { if (count[i] >= atom->maxspecial) - error->all(FLERR, "Molecule auto special bond generation overflow"); + error->all(FLERR, fileiarg, "Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j]; nspecial[i][1]++; } @@ -1596,7 +1613,7 @@ void Molecule::special_generate() } if (!dedup) { if (count[i] >= atom->maxspecial) - error->all(FLERR, "Molecule auto special bond generation overflow"); + error->all(FLERR, fileiarg, "Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j]; nspecial[i][2]++; } @@ -1626,18 +1643,18 @@ void Molecule::shakeflag_read(char *line) ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 2) error->all(FLERR, "Invalid Shake Flags section in molecule file"); + if (values.count() != 2) error->all(FLERR, fileiarg, "Invalid Shake Flags section in molecule file"); values.next_int(); shake_flag[i] = values.next_int(); } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid Shake Flags section in molecule file: {}", e.what()); + error->all(FLERR, fileiarg, "Invalid Shake Flags section in molecule file: {}", e.what()); } for (int i = 0; i < natoms; i++) if (shake_flag[i] < 0 || shake_flag[i] > 4) - error->all(FLERR, "Invalid shake flag in molecule file"); + error->all(FLERR, fileiarg, "Invalid shake flag in molecule file"); } /* ---------------------------------------------------------------------- @@ -1693,14 +1710,14 @@ void Molecule::shakeatom_read(char *line) break; default: - error->all(FLERR, "Invalid shake atom in molecule file"); + error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); } - if (nmatch != nwant) error->all(FLERR, "Invalid shake atom in molecule file"); + if (nmatch != nwant) error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid shake atom in molecule file: {}", e.what()); + error->all(FLERR, fileiarg, "Invalid shake atom in molecule file: {}", e.what()); } for (int i = 0; i < natoms; i++) { @@ -1708,7 +1725,7 @@ void Molecule::shakeatom_read(char *line) if (m == 1) m = 3; for (int j = 0; j < m; j++) if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms) - error->all(FLERR, "Invalid shake atom in molecule file"); + error->all(FLERR, fileiarg, "Invalid shake atom in molecule file"); } } @@ -1797,18 +1814,18 @@ void Molecule::shaketype_read(char *line) break; default: - error->all(FLERR, "Invalid shake type values in molecule file"); + error->all(FLERR, fileiarg, "Invalid shake type values in molecule file"); } - if (nmatch != nwant) error->all(FLERR, "Invalid shake type data in molecule file"); + if (nmatch != nwant) error->all(FLERR, fileiarg, "Invalid shake type data in molecule file"); } for (int i = 0; i < natoms; i++) { int m = shake_flag[i]; if (m == 1) m = 3; for (int j = 0; j < m - 1; j++) - if (shake_type[i][j] <= 0) error->all(FLERR, "Invalid shake bond type in molecule file"); + if (shake_type[i][j] <= 0) error->all(FLERR, fileiarg, "Invalid shake bond type in molecule file"); if (shake_flag[i] == 1) - if (shake_type[i][2] <= 0) error->all(FLERR, "Invalid shake angle type in molecule file"); + if (shake_type[i][2] <= 0) error->all(FLERR, fileiarg, "Invalid shake angle type in molecule file"); } } @@ -1831,9 +1848,9 @@ void Molecule::body(int flag, int pflag, char *line) ValueTokenizer values(utils::trim_comment(line)); int ncount = values.count(); - if (ncount == 0) error->all(FLERR, "Too few values in body section of molecule file"); + if (ncount == 0) error->all(FLERR, fileiarg, "Too few values in body section of molecule file"); if (nword + ncount > nparam) - error->all(FLERR, "Too many values in body section of molecule file"); + error->all(FLERR, fileiarg, "Too many values in body section of molecule file"); if (flag) { if (pflag == 0) { @@ -1845,7 +1862,7 @@ void Molecule::body(int flag, int pflag, char *line) nword += ncount; } } catch (TokenizerException &e) { - error->all(FLERR, "Invalid body params in molecule file: {}", e.what()); + error->all(FLERR, fileiarg, "Invalid body params in molecule file: {}", e.what()); } } @@ -1876,7 +1893,7 @@ void Molecule::check_attributes() if (rmassflag && !atom->rmass_flag) mismatch = 1; if (mismatch && me == 0) - error->warning(FLERR, "Molecule attributes do not match system attributes"); + error->warning(FLERR, "Molecule attributes do not match system attributes" + utils::errorurl(26)); // for all atom styles, check nbondtype,etc @@ -1886,7 +1903,8 @@ void Molecule::check_attributes() if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1; if (atom->nimpropertypes < nimpropertypes) mismatch = 1; - if (mismatch) error->all(FLERR, "Molecule topology type exceeds system topology type"); + if (mismatch) + error->all(FLERR, fileiarg, "Molecule topology type exceeds system topology type" + utils::errorurl(25)); // for molecular atom styles, check bond_per_atom,etc + maxspecial // do not check for atom style template, since nothing stored per atom @@ -1898,7 +1916,8 @@ void Molecule::check_attributes() if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1; if (atom->maxspecial < maxspecial) mismatch = 1; - if (mismatch) error->all(FLERR, "Molecule topology/atom exceeds system topology/atom"); + if (mismatch) + error->all(FLERR, fileiarg, "Molecule topology/atom exceeds system topology/atom" + utils::errorurl(24)); } // warn if molecule topology defined but no special settings @@ -2121,7 +2140,7 @@ void Molecule::readline(char *line) n = strlen(line) + 1; } MPI_Bcast(&n, 1, MPI_INT, 0, world); - if (n == 0) error->all(FLERR, "Unexpected end of molecule file"); + if (n == 0) error->all(FLERR, fileiarg, "Unexpected end of molecule file"); MPI_Bcast(line, n, MPI_CHAR, 0, world); } diff --git a/src/molecule.h b/src/molecule.h index faba036aab..210969c1fd 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -26,6 +26,7 @@ class Molecule : protected Pointers { int last; // 1 if last molecule in set, else 0 std::string title; // title string of the molecule file + int fileiarg; // argument index of the current file. For error messages // number of atoms,bonds,etc in molecule // nibody,ndbody = # of integer/double fields in body diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index 86cefbfa23..2e01380121 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -205,7 +205,7 @@ void NBinMulti::setup_bins(int /*style*/) if (bbox[0]*binsizeinv > MAXSMALLINT || bbox[1]*binsizeinv > MAXSMALLINT || bbox[2]*binsizeinv > MAXSMALLINT) - error->all(FLERR,"Domain too large for neighbor bins"); + error->all(FLERR,"Domain too large for neighbor bins" + utils::errorurl(17)); // create actual bins // always have one bin even if cutoff > bbox @@ -236,9 +236,9 @@ void NBinMulti::setup_bins(int /*style*/) if (binsize_optimal*bininvx_multi[n] > CUT2BIN_RATIO || binsize_optimal*bininvy_multi[n] > CUT2BIN_RATIO) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff"); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); if ((dimension == 3) && (binsize_optimal*bininvz_multi[n] > CUT2BIN_RATIO)) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff"); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); // mbinlo/hi = lowest and highest global bins my ghost atoms could be in // coord = lowest and highest values of coords for my ghost atoms @@ -284,7 +284,7 @@ void NBinMulti::setup_bins(int /*style*/) bigint bbin = ((bigint) mbinx_multi[n]) * ((bigint) mbiny_multi[n]) * ((bigint) mbinz_multi[n]) + 1; - if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins"); + if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins" + utils::errorurl(9)); mbins_multi[n] = bbin; } diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index 1c611080cf..bf4ae29096 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -130,7 +130,7 @@ void NBinStandard::setup_bins(int style) if (bbox[0]*binsizeinv > MAXSMALLINT || bbox[1]*binsizeinv > MAXSMALLINT || bbox[2]*binsizeinv > MAXSMALLINT) - error->all(FLERR,"Domain too large for neighbor bins"); + error->all(FLERR,"Domain too large for neighbor bins" + utils::errorurl(17)); // create actual bins // always have one bin even if cutoff > bbox @@ -162,7 +162,7 @@ void NBinStandard::setup_bins(int style) if (binsize_optimal*bininvx > CUT2BIN_RATIO || binsize_optimal*bininvy > CUT2BIN_RATIO || binsize_optimal*bininvz > CUT2BIN_RATIO) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff"); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); // mbinlo/hi = lowest and highest global bins my ghost atoms could be in // coord = lowest and highest values of coords for my ghost atoms @@ -210,7 +210,7 @@ void NBinStandard::setup_bins(int style) mbinz = mbinzhi - mbinzlo + 1; bigint bbin = ((bigint) mbinx) * ((bigint) mbiny) * ((bigint) mbinz) + 1; - if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins"); + if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins" + utils::errorurl(9)); mbins = bbin; } diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 99f0e79efb..e12713094e 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -319,13 +319,16 @@ void Neighbor::init() // error checks if (triclinic && atom->tag_enable == 0) - error->all(FLERR, "Cannot build triclinic neighbor lists unless atoms have IDs"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot build triclinic neighbor lists unless atoms have IDs"); if (delay > 0 && (delay % every) != 0) - error->all(FLERR,"Neighbor delay must be 0 or multiple of every setting"); + error->all(FLERR, Error::NOLASTLINE, + "Neighbor delay must be 0 or multiple of every setting"); if (pgsize < 10*oneatom) - error->all(FLERR,"Neighbor page size must be >= 10x the one atom setting"); + error->all(FLERR, Error::NOLASTLINE, + "Neighbor page size must be >= 10x the one atom setting"); // ------------------------------------------------------------------ // settings @@ -433,7 +436,8 @@ void Neighbor::init() } } else { if (!force->pair) - error->all(FLERR, "Cannot use collection/interval command without defining a pairstyle"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot use collection/interval command without defining a pairstyle"); if (force->pair->finitecutflag) { finite_cut_flag = 1; @@ -469,7 +473,8 @@ void Neighbor::init() } if (type2collection[i] == -1) - error->all(FLERR, "Pair cutoff exceeds interval cutoffs for multi"); + error->all(FLERR, Error::NOLASTLINE, + "Pair cutoff exceeds interval cutoffs for multi"); } // Define cutoffs @@ -621,7 +626,7 @@ void Neighbor::init() for (i = 0; i < nex_type; i++) { if (ex1_type[i] <= 0 || ex1_type[i] > n || ex2_type[i] <= 0 || ex2_type[i] > n) - error->all(FLERR,"Invalid atom type in neighbor exclusion list"); + error->all(FLERR, Error::NOLASTLINE, "Invalid atom type in neighbor exclusion list"); ex_type[ex1_type[i]][ex2_type[i]] = 1; ex_type[ex2_type[i]][ex1_type[i]] = 1; } @@ -844,7 +849,8 @@ int Neighbor::init_pair() if (style == Neighbor::BIN) { for (i = 0; i < nrequest; ++i) if (requests[i]->occasional && requests[i]->ghost) - error->all(FLERR, "Cannot request an occasional binned neighbor list with ghost info"); + error->all(FLERR, Error::NOLASTLINE, + "Cannot request an occasional binned neighbor list with ghost info"); } // check requests with a custom neighbor list cutoff to make sure the cutoff is within @@ -854,7 +860,8 @@ int Neighbor::init_pair() for (i = 0; i < nrequest; ++i) { if (requests[i]->cut) { if (comm_cutoff < (requests[i]->cutoff + (requests[i]->occasional ? 0.0 : skin))) - error->all(FLERR, "Custom neighbor list cutoff too large for communication cutoff"); + error->all(FLERR, Error::NOLASTLINE, + "Custom neighbor list cutoff too large for communication cutoff"); } } @@ -938,17 +945,17 @@ int Neighbor::init_pair() flag = choose_bin(requests[i]); lists[i]->bin_method = flag; if (flag < 0) - error->all(FLERR,"Requested neighbor bin option does not exist"); + error->all(FLERR, Error::NOLASTLINE, "Requested neighbor bin option does not exist"); flag = choose_stencil(requests[i]); lists[i]->stencil_method = flag; if (flag < 0) - error->all(FLERR,"Requested neighbor stencil method does not exist"); + error->all(FLERR, Error::NOLASTLINE, "Requested neighbor stencil method does not exist"); flag = choose_pair(requests[i]); lists[i]->pair_method = flag; if (flag < 0) - error->all(FLERR,"Requested neighbor pair method does not exist"); + error->all(FLERR, Error::NOLASTLINE, "Requested neighbor pair method does not exist"); } // instantiate unique Bin,Stencil classes in neigh_bin & neigh_stencil vecs @@ -1001,7 +1008,7 @@ int Neighbor::init_pair() if (lists[i]->bin_method > 0) { neigh_stencil[nstencil]->nb = neigh_bin[requests[i]->index_bin]; if (neigh_stencil[nstencil]->nb == nullptr) - error->all(FLERR,"Could not assign bin method to neighbor stencil"); + error->all(FLERR, Error::NOLASTLINE, "Could not assign bin method to neighbor stencil"); } requests[i]->index_stencil = nstencil; @@ -1029,12 +1036,12 @@ int Neighbor::init_pair() if (lists[i]->bin_method > 0) { neigh_pair[i]->nb = neigh_bin[requests[i]->index_bin]; if (neigh_pair[i]->nb == nullptr) - error->all(FLERR,"Could not assign bin method to neighbor pair"); + error->all(FLERR, Error::NOLASTLINE, "Could not assign bin method to neighbor pair"); } if (lists[i]->stencil_method > 0) { neigh_pair[i]->ns = neigh_stencil[requests[i]->index_stencil]; if (neigh_pair[i]->ns == nullptr) - error->all(FLERR,"Could not assign stencil method to neighbor pair"); + error->all(FLERR, Error::NOLASTLINE, "Could not assign stencil method to neighbor pair"); } requests[i]->index_pair = i; @@ -1129,8 +1136,8 @@ int Neighbor::init_pair() ++count; } if (count == 100) - error->all(FLERR, "Failed to reorder neighbor lists to satisfy constraints - " - "Contact the LAMMPS developers for assistance"); + error->all(FLERR, Error::NOLASTLINE, "Failed to reorder neighbor lists to satisfy " + "constraints - Contact the LAMMPS developers for assistance"); // debug output @@ -2103,7 +2110,8 @@ int Neighbor::choose_pair(NeighRequest *rq) // error check for includegroup with ghost neighbor request if (includegroup && rq->ghost) - error->all(FLERR,"Neighbor include group not allowed with ghost neighbors"); + error->all(FLERR, Error::NOLASTLINE, + "Neighbor include group not allowed with ghost neighbors"); // convert newton request to newtflag = on or off @@ -2112,7 +2120,7 @@ int Neighbor::choose_pair(NeighRequest *rq) else if (rq->newton == 0 && !newton_pair) newtflag = false; else if (rq->newton == 1) newtflag = true; else if (rq->newton == 2) newtflag = false; - else error->all(FLERR,"Illegal 'newton' flag in neighbor list request"); + else error->all(FLERR, Error::NOLASTLINE, "Illegal 'newton' flag in neighbor list request"); int molecular = atom->molecular; @@ -2449,7 +2457,7 @@ void Neighbor::build(int topoflag) // check that using special bond flags will not overflow neigh lists if (nall > NEIGHMASK) - error->one(FLERR,"Too many local+ghost atoms for neighbor list"); + error->one(FLERR, Error::NOLASTLINE, "Too many local+ghost atoms for neighbor list"); // store current atom positions and box size if needed @@ -2566,11 +2574,13 @@ void Neighbor::build_one(class NeighList *mylist) // check if list structure is initialized if (mylist == nullptr) - error->all(FLERR,"Trying to build an occasional neighbor list before initialization complete"); + error->all(FLERR, Error::NOLASTLINE, + "Trying to build an occasional neighbor list before initialization is complete"); // build_one() should never be invoked on a perpetual list - if (!mylist->occasional) error->all(FLERR,"Neighbor::build_one() invoked on perpetual list"); + if (!mylist->occasional) + error->all(FLERR, Error::NOLASTLINE, "Neighbor::build_one() invoked on a perpetual list"); // no need to build this occasional list if already built // since last comm->exchange() and re-neighbor which invoked build() @@ -2613,18 +2623,24 @@ void Neighbor::build_one(class NeighList *mylist) void Neighbor::set(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 arguments but found {}", narg); + if (narg != 2) + error->all(FLERR, Error::ARGZERO, + "Illegal neighbor command: expected 2 arguments but found {}", narg); skin = utils::numeric(FLERR,arg[0],false,lmp); - if (skin < 0.0) error->all(FLERR, "Invalid neighbor argument: {}", arg[0]); + if (skin < 0.0) error->all(FLERR, Error::ARGZERO, "Invalid neighbor argument: {}", arg[0]); if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ; else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN; else if (strcmp(arg[1],"multi") == 0) { style = Neighbor::MULTI; ncollections = atom->ntypes; - } else if (strcmp(arg[1],"multi/old") == 0) style = Neighbor::MULTI_OLD; - else error->all(FLERR,"Unknown neighbor {} argument: {}", arg[0], arg[1]); + } else if (strcmp(arg[1],"multi/old") == 0) { + style = Neighbor::MULTI_OLD; + if (me == 0) + error->warning(FLERR, "Neighbor list style 'multi/old' is deprecated and will be removed " + "soon.\nContact the LAMMPS developers if that creates problems for you."); + } else error->all(FLERR, 1, "Unknown neighbor {} argument: {}", arg[0], arg[1]); if (style == Neighbor::MULTI_OLD && lmp->citeme) lmp->citeme->add(cite_neigh_multi_old); if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi); @@ -2662,12 +2678,14 @@ void Neighbor::modify_params(int narg, char **arg) if (strcmp(arg[iarg],"every") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify every", error); every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (every <= 0) error->all(FLERR, "Invalid neigh_modify every argument: {}", every); + if (every <= 0) + error->all(FLERR, iarg+1, "Invalid neigh_modify every argument: {}", every); iarg += 2; } else if (strcmp(arg[iarg],"delay") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify delay", error); delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (delay < 0) error->all(FLERR, "Invalid neigh_modify delay argument: {}", delay); + if (delay < 0) + error->all(FLERR, iarg+1, "Invalid neigh_modify delay argument: {}", delay); iarg += 2; } else if (strcmp(arg[iarg],"check") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify check", error); @@ -2701,11 +2719,13 @@ void Neighbor::modify_params(int narg, char **arg) if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify include", error); includegroup = group->find(arg[iarg+1]); if (includegroup < 0) - error->all(FLERR, "Invalid include keyword: group {} not found", arg[iarg+1]); + error->all(FLERR, iarg+1, "Invalid include keyword: group {} not found", arg[iarg+1]); if (atom->firstgroupname == nullptr) - error->all(FLERR, "Invalid include keyword: atom_modify first command must be used"); + error->all(FLERR, iarg+1, + "Invalid include keyword: atom_modify first command must be used"); if (strcmp(arg[iarg+1],atom->firstgroupname) != 0) - error->all(FLERR, "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname); + error->all(FLERR, iarg+1, + "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname); iarg += 2; } else if (strcmp(arg[iarg],"exclude") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude", error); @@ -2731,9 +2751,11 @@ void Neighbor::modify_params(int narg, char **arg) ex1_group[nex_group] = group->find(arg[iarg+2]); ex2_group[nex_group] = group->find(arg[iarg+3]); if (ex1_group[nex_group] == -1) - error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]); + error->all(FLERR, iarg+2, + "Invalid exclude group keyword: group {} not found", arg[iarg+2]); if (ex2_group[nex_group] == -1) - error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]); + error->all(FLERR, iarg+3, + "Invalid exclude group keyword: group {} not found", arg[iarg+3]); if (group->dynamic[ex1_group[nex_group]] || group->dynamic[ex2_group[nex_group]]) error->all(FLERR, "Neigh_modify exclude group is not compatible with dynamic groups"); nex_group++; @@ -2742,7 +2764,8 @@ void Neighbor::modify_params(int narg, char **arg) strcmp(arg[iarg+1],"molecule/intra") == 0) { if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude molecule", error); if (atom->molecule_flag == 0) - error->all(FLERR,"Neigh_modify exclude molecule requires atom attribute molecule"); + error->all(FLERR, iarg+1, + "Neigh_modify exclude molecule requires atom attribute molecule"); if (nex_mol == maxex_mol) { maxex_mol += EXDELTA; memory->grow(ex_mol_group,maxex_mol,"neigh:ex_mol_group"); @@ -2753,7 +2776,7 @@ void Neighbor::modify_params(int narg, char **arg) } ex_mol_group[nex_mol] = group->find(arg[iarg+2]); if (ex_mol_group[nex_mol] == -1) - error->all(FLERR, "Invalid exclude keyword:group {} not found", arg[iarg+2]); + error->all(FLERR, iarg+1, "Invalid exclude keyword:group {} not found", arg[iarg+2]); if (strcmp(arg[iarg+1],"molecule/intra") == 0) ex_mol_intra[nex_mol] = 1; else @@ -2763,7 +2786,7 @@ void Neighbor::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg+1],"none") == 0) { nex_type = nex_group = nex_mol = 0; iarg += 2; - } else error->all(FLERR,"Unknown neigh_modify exclude keyword: {}", arg[iarg+1]); + } else error->all(FLERR, iarg+1, "Unknown neigh_modify exclude keyword: {}", arg[iarg+1]); } else if (strcmp(arg[iarg],"collection/interval") == 0) { if (style != Neighbor::MULTI) error->all(FLERR,"Cannot use collection/interval command without multi setting"); @@ -2772,7 +2795,8 @@ void Neighbor::modify_params(int narg, char **arg) utils::missing_cmd_args(FLERR, "neigh_modify collection/interval", error); ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (ncollections < 1) - error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections); + error->all(FLERR, iarg+1, "Invalid collection/interval keyword: illegal number of " + "custom collections: {}", ncollections); if (iarg+2+ncollections > narg) error->all(FLERR, "Invalid collection/interval keyword: expected {} separate lists of types", ncollections); @@ -2800,13 +2824,14 @@ void Neighbor::modify_params(int narg, char **arg) iarg += 2 + ncollections; } else if (strcmp(arg[iarg],"collection/type") == 0) { if (style != Neighbor::MULTI) - error->all(FLERR,"Cannot use collection/type command without multi setting"); + error->all(FLERR, iarg, "Cannot use collection/type command without multi setting"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify collection/type", error); ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (ncollections < 1) - error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections); + error->all(FLERR, iarg+1, "Invalid collection/type keyword: illegal number of " + "custom collections: {}", ncollections); if (iarg+2+ncollections > narg) error->all(FLERR, "Invalid collection/type keyword: expected {} separate lists of types", ncollections); @@ -2823,8 +2848,7 @@ void Neighbor::modify_params(int narg, char **arg) // Erase previous mapping - for (i = 1; i <= ntypes; i++) - type2collection[i] = -1; + for (i = 1; i <= ntypes; i++) type2collection[i] = -1; // For each custom range, define mapping for types in interval @@ -2849,7 +2873,7 @@ void Neighbor::modify_params(int narg, char **arg) } iarg += 2 + ncollections; - } else error->all(FLERR,"Unknown neigh_modify keyword: {}", arg[iarg]); + } else error->all(FLERR, iarg, "Unknown neigh_modify keyword: {}", arg[iarg]); } } diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index d2d773c1d3..3fd2d297ff 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -308,6 +308,7 @@ void PairHybridScaled::settings(int narg, char **arg) delete[] compute_tally; delete[] scaleval; delete[] scaleidx; + delete[] atomvar; scalevars.clear(); } @@ -544,8 +545,8 @@ void PairHybridScaled::born_matrix(int i, int j, int itype, int jtype, double rs delete[] vars; } - double du, du2, scale; - dupair = du2pair = scale = 0.0; + double du, du2; + dupair = du2pair = 0.0; for (int m = 0; m < nmap[itype][jtype]; m++) { auto pstyle = styles[map[itype][jtype][m]]; diff --git a/src/region_prism.cpp b/src/region_prism.cpp index da2048cce0..e9af6777e1 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -19,7 +19,10 @@ #include "domain.h" #include "error.h" +#include "input.h" #include "math_extra.h" +#include "update.h" +#include "variable.h" #include @@ -29,10 +32,13 @@ static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ -RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) +RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), + xlostr(nullptr), ylostr(nullptr), zlostr(nullptr), xhistr(nullptr), + yhistr(nullptr), zhistr(nullptr), xystr(nullptr), xzstr(nullptr), yzstr(nullptr) { options(narg - 11, &arg[11]); + xlostyle = CONSTANT; if (strcmp(arg[2], "INF") == 0 || strcmp(arg[2], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -40,9 +46,15 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) xlo = -BIG; else xlo = domain->boxlo[0]; + } else if (utils::strmatch(arg[2], "^v_")) { + xlostr = utils::strdup(arg[2] + 2); + xlo = 0.0; + xlostyle = VARIABLE; + varshape = 1; } else xlo = xscale * utils::numeric(FLERR, arg[2], false, lmp); + xhistyle = CONSTANT; if (strcmp(arg[3], "INF") == 0 || strcmp(arg[3], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -50,9 +62,15 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) xhi = BIG; else xhi = domain->boxhi[0]; + } else if (utils::strmatch(arg[3], "^v_")) { + xhistr = utils::strdup(arg[3] + 2); + xhi = 0.0; + xhistyle = VARIABLE; + varshape = 1; } else xhi = xscale * utils::numeric(FLERR, arg[3], false, lmp); + ylostyle = CONSTANT; if (strcmp(arg[4], "INF") == 0 || strcmp(arg[4], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -60,9 +78,15 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) ylo = -BIG; else ylo = domain->boxlo[1]; + } else if (utils::strmatch(arg[4], "^v_")) { + ylostr = utils::strdup(arg[4] + 2); + ylo = 0.0; + ylostyle = VARIABLE; + varshape = 1; } else ylo = yscale * utils::numeric(FLERR, arg[4], false, lmp); + yhistyle = CONSTANT; if (strcmp(arg[5], "INF") == 0 || strcmp(arg[5], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -70,9 +94,15 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) yhi = BIG; else yhi = domain->boxhi[1]; + } else if (utils::strmatch(arg[5], "^v_")) { + yhistr = utils::strdup(arg[5] + 2); + yhi = 0.0; + yhistyle = VARIABLE; + varshape = 1; } else yhi = yscale * utils::numeric(FLERR, arg[5], false, lmp); + zlostyle = CONSTANT; if (strcmp(arg[6], "INF") == 0 || strcmp(arg[6], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -80,9 +110,15 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) zlo = -BIG; else zlo = domain->boxlo[2]; + } else if (utils::strmatch(arg[6], "^v_")) { + zlostr = utils::strdup(arg[6] + 2); + zlo = 0.0; + zlostyle = VARIABLE; + varshape = 1; } else zlo = zscale * utils::numeric(FLERR, arg[6], false, lmp); + zhistyle = CONSTANT; if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); @@ -90,12 +126,48 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) zhi = BIG; else zhi = domain->boxhi[2]; + } else if (utils::strmatch(arg[7], "^v_")) { + zhistr = utils::strdup(arg[7] + 2); + zhi = 0.0; + zhistyle = VARIABLE; + varshape = 1; } else zhi = zscale * utils::numeric(FLERR, arg[7], false, lmp); - xy = xscale * utils::numeric(FLERR, arg[8], false, lmp); - xz = xscale * utils::numeric(FLERR, arg[9], false, lmp); - yz = yscale * utils::numeric(FLERR, arg[10], false, lmp); + if (utils::strmatch(arg[8], "^v_")) { + xystr = utils::strdup(arg[8] + 2); + xy = 0.0; + xystyle = VARIABLE; + varshape = 1; + } else { + xy = xscale * utils::numeric(FLERR, arg[8], false, lmp); + xystyle = CONSTANT; + } + + if (utils::strmatch(arg[9], "^v_")) { + xzstr = utils::strdup(arg[9] + 2); + xz = 0.0; + xzstyle = VARIABLE; + varshape = 1; + } else { + xz = xscale * utils::numeric(FLERR, arg[9], false, lmp); + xzstyle = CONSTANT; + } + + if (utils::strmatch(arg[10], "^v_")) { + yzstr = utils::strdup(arg[10] + 2); + yz = 0.0; + yzstyle = VARIABLE; + varshape = 1; + } else { + yz = yscale * utils::numeric(FLERR, arg[10], false, lmp); + yzstyle = CONSTANT; + } + + if (varshape) { + variable_check(); + RegPrism::shape_update(); + } // error check // prism cannot be 0 thickness in any dim, else inverse blows up @@ -286,9 +358,26 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) RegPrism::~RegPrism() { + delete[] xlostr; + delete[] ylostr; + delete[] zlostr; + delete[] xhistr; + delete[] yhistr; + delete[] zhistr; + delete[] xystr; + delete[] xzstr; + delete[] yzstr; delete[] contact; } +/* ---------------------------------------------------------------------- */ + +void RegPrism::init() +{ + Region::init(); + if (varshape) variable_check(); +} + /* ---------------------------------------------------------------------- inside = 1 if x,y,z is inside or on surface inside = 0 if x,y,z is outside and not on surface @@ -412,6 +501,209 @@ int RegPrism::surface_exterior(double *x, double cutoff) return 0; } +/* ---------------------------------------------------------------------- + change region shape via variable evaluation +------------------------------------------------------------------------- */ + +void RegPrism::shape_update() +{ + if (xlostyle == VARIABLE) xlo = xscale * input->variable->compute_equal(xlovar); + + if (xhistyle == VARIABLE) xhi = xscale * input->variable->compute_equal(xhivar); + + if (ylostyle == VARIABLE) ylo = yscale * input->variable->compute_equal(ylovar); + + if (yhistyle == VARIABLE) yhi = yscale * input->variable->compute_equal(yhivar); + + if (zlostyle == VARIABLE) zlo = zscale * input->variable->compute_equal(zlovar); + + if (zhistyle == VARIABLE) zhi = zscale * input->variable->compute_equal(zhivar); + + if (xystyle == VARIABLE) xy = xscale * input->variable->compute_equal(xyvar); + + if (xzstyle == VARIABLE) xz = xscale * input->variable->compute_equal(xzvar); + + if (yzstyle == VARIABLE) yz = yscale * input->variable->compute_equal(yzvar); + + // error check + // prism cannot be 0 thickness in any dim, else inverse blows up + // non-zero tilt values cannot be used if either dim is INF on both ends + + if (xlo >= xhi) error->all(FLERR, "Illegal region prism xlo: {} >= xhi: {}", xlo, xhi); + if (ylo >= yhi) error->all(FLERR, "Illegal region prism ylo: {} >= yhi: {}", ylo, yhi); + if (zlo >= zhi) error->all(FLERR, "Illegal region prism zlo: {} >= zhi: {}", zlo, zhi); + + if (xy != 0.0 && xlo == -BIG && xhi == BIG) + error->all(FLERR, "Illegal region prism non-zero xy tilt with infinite x size"); + if (xy != 0.0 && ylo == -BIG && yhi == BIG) + error->all(FLERR, "Illegal region prism non-zero xy tilt with infinite y size"); + + if (xz != 0.0 && xlo == -BIG && xhi == BIG) + error->all(FLERR, "Illegal region prism non-zero xz tilt with infinite x size"); + if (xz != 0.0 && zlo == -BIG && zhi == BIG) + error->all(FLERR, "Illegal region prism non-zero xz tilt with infinite z size"); + + if (yz != 0.0 && ylo == -BIG && yhi == BIG) + error->all(FLERR, "Illegal region prism non-zero yz tilt with infinite y size"); + if (yz != 0.0 && zlo == -BIG && zhi == BIG) + error->all(FLERR, "Illegal region prism non-zero yz tilt with infinite z size"); + + // extent of prism + + if (interior) { + extent_xlo = MIN(xlo, xlo + xy); + extent_xlo = MIN(extent_xlo, extent_xlo + xz); + extent_ylo = MIN(ylo, ylo + yz); + extent_zlo = zlo; + + extent_xhi = MAX(xhi, xhi + xy); + extent_xhi = MAX(extent_xhi, extent_xhi + xz); + extent_yhi = MAX(yhi, yhi + yz); + extent_zhi = zhi; + } + + // h = transformation matrix from tilt coords (0-1) to box coords (xyz) + + h[0][0] = xhi - xlo; + h[0][1] = xy; + h[0][2] = xz; + h[1][1] = yhi - ylo; + h[1][2] = yz; + h[2][2] = zhi - zlo; + + hinv[0][0] = 1.0 / h[0][0]; + hinv[0][1] = -h[0][1] / (h[0][0] * h[1][1]); + hinv[0][2] = (h[0][1] * h[1][2] - h[0][2] * h[1][1]) / (h[0][0] * h[1][1] * h[2][2]); + hinv[1][1] = 1.0 / h[1][1]; + hinv[1][2] = -h[1][2] / (h[1][1] * h[2][2]); + hinv[2][2] = 1.0 / h[2][2]; + + // corners = 8 corner points of prism + + a[0] = xhi - xlo; + a[1] = 0.0; + a[2] = 0.0; + b[0] = xy; + b[1] = yhi - ylo; + b[2] = 0.0; + c[0] = xz; + c[1] = yz; + c[2] = zhi - zlo; + + clo[0] = corners[0][0] = xlo; + clo[1] = corners[0][1] = ylo; + clo[2] = corners[0][2] = zlo; + + corners[1][0] = xlo + a[0]; + corners[1][1] = ylo + a[1]; + corners[1][2] = zlo + a[2]; + + corners[2][0] = xlo + b[0]; + corners[2][1] = ylo + b[1]; + corners[2][2] = zlo + b[2]; + + corners[3][0] = xlo + a[0] + b[0]; + corners[3][1] = ylo + a[1] + b[1]; + corners[3][2] = zlo + a[2] + b[2]; + + corners[4][0] = xlo + c[0]; + corners[4][1] = ylo + c[1]; + corners[4][2] = zlo + c[2]; + + corners[5][0] = xlo + a[0] + c[0]; + corners[5][1] = ylo + a[1] + c[1]; + corners[5][2] = zlo + a[2] + c[2]; + + corners[6][0] = xlo + b[0] + c[0]; + corners[6][1] = ylo + b[1] + c[1]; + corners[6][2] = zlo + b[2] + c[2]; + + chi[0] = corners[7][0] = xlo + a[0] + b[0] + c[0]; + chi[1] = corners[7][1] = ylo + a[1] + b[1] + c[1]; + chi[2] = corners[7][2] = zlo + a[2] + b[2] + c[2]; + + // face = 6 inward-facing unit normals to prism faces + + MathExtra::cross3(a, b, face[0]); + MathExtra::cross3(b, a, face[1]); + MathExtra::cross3(c, a, face[2]); + MathExtra::cross3(a, c, face[3]); + MathExtra::cross3(b, c, face[4]); + MathExtra::cross3(c, b, face[5]); + + for (int i = 0; i < 6; i++) MathExtra::norm3(face[i]); +} + +/* ---------------------------------------------------------------------- + error check on existence of variable +------------------------------------------------------------------------- */ + +void RegPrism::variable_check() +{ + if (xlostyle == VARIABLE) { + xlovar = input->variable->find(xlostr); + if (xlovar < 0) error->all(FLERR, "Variable {} for region prism does not exist", xlostr); + if (!input->variable->equalstyle(xlovar)) + error->all(FLERR, "Variable {} for region prism is invalid style", xlostr); + } + + if (xhistyle == VARIABLE) { + xhivar = input->variable->find(xhistr); + if (xhivar < 0) error->all(FLERR, "Variable {} for region prism does not exist", xhistr); + if (!input->variable->equalstyle(xhivar)) + error->all(FLERR, "Variable {} for region prism is invalid style", xhistr); + } + + if (ylostyle == VARIABLE) { + ylovar = input->variable->find(ylostr); + if (ylovar < 0) error->all(FLERR, "Variable {} for region prism does not exist", ylostr); + if (!input->variable->equalstyle(ylovar)) + error->all(FLERR, "Variable {} for region prism is invalid style", ylostr); + } + + if (yhistyle == VARIABLE) { + yhivar = input->variable->find(yhistr); + if (yhivar < 0) error->all(FLERR, "Variable {} for region prism does not exist", yhistr); + if (!input->variable->equalstyle(yhivar)) + error->all(FLERR, "Variable {} for region prism is invalid style", yhistr); + } + + if (zlostyle == VARIABLE) { + zlovar = input->variable->find(zlostr); + if (zlovar < 0) error->all(FLERR, "Variable {} for region prism does not exist", zlostr); + if (!input->variable->equalstyle(zlovar)) + error->all(FLERR, "Variable {} for region prism is invalid style", zlostr); + } + + if (zhistyle == VARIABLE) { + zhivar = input->variable->find(zhistr); + if (zhivar < 0) error->all(FLERR, "Variable {} for region prism does not exist", zhistr); + if (!input->variable->equalstyle(zhivar)) + error->all(FLERR, "Variable {} for region prism is invalid style", zhistr); + } + + if (xystyle == VARIABLE) { + xyvar = input->variable->find(xystr); + if (xyvar < 0) error->all(FLERR, "Variable {} for region prism does not exist", xystr); + if (!input->variable->equalstyle(xyvar)) + error->all(FLERR, "Variable {} for region prism is invalid style", xystr); + } + + if (xzstyle == VARIABLE) { + xzvar = input->variable->find(xzstr); + if (xzvar < 0) error->all(FLERR, "Variable {} for region prism does not exist", xzstr); + if (!input->variable->equalstyle(xzvar)) + error->all(FLERR, "Variable {} for region prism is invalid style", xzstr); + } + + if (yzstyle == VARIABLE) { + yzvar = input->variable->find(yzstr); + if (yzvar < 0) error->all(FLERR, "Variable {} for region prism does not exist", yzstr); + if (!input->variable->equalstyle(yzvar)) + error->all(FLERR, "Variable {} for region prism is invalid style", yzstr); + } +} + /* ---------------------------------------------------------------------- x is exterior to prism or on its surface return (xp,yp,zp) = nearest pt to x that is on surface of prism diff --git a/src/region_prism.h b/src/region_prism.h index fd1e8b17b0..50c81767b0 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -30,9 +30,11 @@ class RegPrism : public Region { public: RegPrism(class LAMMPS *, int, char **); ~RegPrism() override; + void init() override; int inside(double, double, double) override; int surface_interior(double *, double) override; int surface_exterior(double *, double) override; + void shape_update() override; private: double xlo, xhi, ylo, yhi, zlo, zhi; @@ -48,6 +50,16 @@ class RegPrism : public Region { void find_nearest(double *, double &, double &, double &); int inside_tri(double *, double *, double *, double *, double *); double closest(double *, double *, double *, double); + + int xlostyle, xlovar, xhistyle, xhivar; + int ylostyle, ylovar, yhistyle, yhivar; + int zlostyle, zlovar, zhistyle, zhivar; + int xystyle, xyvar, xzstyle, xzvar, yzstyle, yzvar; + char *xlostr, *ylostr, *zlostr; + char *xhistr, *yhistr, *zhistr; + char *xystr, *xzstr, *yzstr; + + void variable_check(); }; } // namespace LAMMPS_NS diff --git a/src/thermo.cpp b/src/thermo.cpp index 6d0e18e6d3..c7e53f8c85 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -177,6 +177,7 @@ Thermo::Thermo(LAMMPS *_lmp, int narg, char **arg) : Thermo::~Thermo() { delete[] style; + delete cache_mutex; deallocate(); } @@ -325,6 +326,7 @@ void Thermo::init() if (index_pe >= 0) pe = computes[index_pe]; // create mutex to protect access to cached thermo data + delete cache_mutex; cache_mutex = new std::mutex; } diff --git a/src/utils.cpp b/src/utils.cpp index 3f571991e1..940faa3eed 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -178,7 +178,8 @@ std::string utils::strfind(const std::string &text, const std::string &pattern) void utils::missing_cmd_args(const std::string &file, int line, const std::string &cmd, Error *error) { - if (error) error->all(file, line, "Illegal {} command: missing argument(s)", cmd); + if (error) + error->all(file, line, Error::NOPOINTER, "Illegal {} command: missing argument(s)", cmd); } std::string utils::point_to_error(Input *input, int failed) diff --git a/src/utils.h b/src/utils.h index 7e5e1766ad..39dd58a79e 100644 --- a/src/utils.h +++ b/src/utils.h @@ -45,7 +45,7 @@ namespace utils { * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function compares two strings while skipping over any kind of whitespace (blank, tab, newline, carriage return, etc.). @@ -62,7 +62,7 @@ This function compares two strings while skipping over any kind of whitespace * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function compresses whitespace in a string to just a single blank. @@ -96,7 +96,7 @@ This function compresses whitespace in a string to just a single blank. * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function is a helper function for error messages. It creates extra output in error messages. It will produce either two or three lines: the original last @@ -147,7 +147,7 @@ output are compressed to a single blank by calling :cpp:func:`strcompress()` * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 \endverbatim * diff --git a/src/version.h b/src/version.h index fbd7faf69b..d24e7ed8f1 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "19 Nov 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "4 Feb 2025" diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp index ee92e6da8b..82689924dc 100644 --- a/tools/lammps-gui/logwindow.cpp +++ b/tools/lammps-gui/logwindow.cpp @@ -121,7 +121,6 @@ void LogWindow::stop_run() void LogWindow::next_warning() { - auto *doc = document(); #if QT_VERSION < QT_VERSION_CHECK(5, 15, 0) auto regex = QRegExp(QStringLiteral("^(ERROR|WARNING).*$")); #else diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index bc9f46f407..476e6ad17d 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -143,6 +143,9 @@ extern int lammps_set_string_variable(void *, const char *, const char *); extern int lammps_set_internal_variable(void *, const char *, double); extern int lammps_variable_info(void *handle, int idx, char *buf, int bufsize); extern double lammps_eval(void *handle, const char *expr); +extern void lammps_clearstep_compute(void *handle); +extern void lammps_addstep_compute(void *handle, void *nstep); +extern void lammps_addstep_compute_all(void *handle, void *nstep); extern void lammps_gather_atoms(void *, char *, int, int, void *); extern void lammps_gather_atoms_concat(void *, char *, int, int, void *); @@ -336,6 +339,9 @@ extern int lammps_set_string_variable(void *, const char *, const char *); extern int lammps_set_internal_variable(void *, const char *, double); extern int lammps_variable_info(void *handle, int idx, char *buf, int bufsize); extern double lammps_eval(void *handle, const char *expr); +extern void lammps_clearstep_compute(void *handle); +extern void lammps_addstep_compute(void *handle, void *nstep); +extern void lammps_addstep_compute_all(void *handle, void *nstep); extern void lammps_gather_atoms(void *, char *, int, int, void *); extern void lammps_gather_atoms_concat(void *, char *, int, int, void *); diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 737015ccdc..1feccf5cb0 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -3,9 +3,12 @@ #include "library.h" #include "atom.h" +#include "compute.h" #include "lammps.h" #include "lmptype.h" +#include "modify.h" #include "platform.h" + #include #include @@ -668,6 +671,77 @@ TEST_F(LibraryProperties, neighlist) } }; +static constexpr char lj_setup[] = "lattice fcc 0.8442\n" + "region box block 0 10 0 10 0 10\n" + "create_box 1 box\n" + "create_atoms 1 box\n" + "mass 1 1.0\n" + "pair_style lj/cut 2.5\n" + "pair_coeff 1 1 1.0 1.0\n" + "fix 1 all nve\n"; + +TEST_F(LibraryProperties, step_compute) +{ + ::testing::internal::CaptureStdout(); + lammps_commands_string(lmp, lj_setup); + lammps_command(lmp, "compute pr all pressure thermo_temp"); + lammps_command(lmp, "fix av all ave/time 2 1 2 c_pr mode scalar"); + lammps_command(lmp, "run 2 post no"); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + if (lammps_has_error(lmp)) { + char buf[2048]; + lammps_get_last_error_message(lmp, buf, 2048); + FAIL() << buf << "\n"; + } + auto lammps = (LAMMPS_NS::LAMMPS *)lmp; + auto icomp = lammps->modify->get_compute_by_id("pr"); + EXPECT_EQ(icomp->ntime, 2); + EXPECT_EQ(icomp->tlist[0], 4); + EXPECT_EQ(icomp->tlist[1], 2); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, 2); + EXPECT_EQ(icomp->invoked_vector, -1); + lammps_clearstep_compute(lmp); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, 2); + EXPECT_EQ(icomp->invoked_vector, -1); + bigint nextstep = 6; + lammps_addstep_compute(lmp, (void *)&nextstep); + EXPECT_EQ(icomp->ntime, 3); + EXPECT_EQ(icomp->tlist[0], 6); + EXPECT_EQ(icomp->tlist[1], 4); + EXPECT_EQ(icomp->tlist[2], 2); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, 2); + EXPECT_EQ(icomp->invoked_vector, -1); + lammps_command(lmp, "run 4 post no"); + EXPECT_EQ(icomp->ntime, 2); + EXPECT_EQ(icomp->tlist[0], 8); + EXPECT_EQ(icomp->tlist[1], 6); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, 6); + EXPECT_EQ(icomp->invoked_vector, -1); + lammps_command(lmp, "run 2 post no"); + EXPECT_EQ(icomp->ntime, 2); + EXPECT_EQ(icomp->tlist[0], 10); + EXPECT_EQ(icomp->tlist[1], 8); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, 8); + EXPECT_EQ(icomp->invoked_vector, -1); + nextstep = 9; + lammps_addstep_compute(lmp, (void *)&nextstep); + lammps_command(lmp, "run 1 post no"); + EXPECT_EQ(icomp->ntime, 2); + EXPECT_EQ(icomp->tlist[0], 10); + EXPECT_EQ(icomp->tlist[1], 9); + EXPECT_EQ(icomp->invoked_flag, 0); + EXPECT_EQ(icomp->invoked_scalar, -1); + EXPECT_EQ(icomp->invoked_vector, -1); + icomp->compute_scalar(); + EXPECT_EQ(icomp->invoked_scalar, 9); +} + TEST_F(LibraryProperties, has_error) { EXPECT_EQ(lammps_has_error(lmp), 0); diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index f6a73b56b3..ad93740aa7 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -2,8 +2,8 @@ add_executable(test_simple_commands test_simple_commands.cpp) -# tests for the plugin command require the PLUGIN package and won't work on windows -if((NOT (CMAKE_SYSTEM_NAME STREQUAL "Windows")) AND PKG_PLUGIN) +# tests for the plugin command require the PLUGIN package +if(PKG_PLUGIN) add_subdirectory(${LAMMPS_DIR}/examples/plugins ${CMAKE_BINARY_DIR}/build-plugins) add_dependencies(test_simple_commands plugins) target_compile_definitions(test_simple_commands PRIVATE -DLMP_PLUGIN) @@ -11,8 +11,17 @@ endif() target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock) add_test(NAME SimpleCommands COMMAND test_simple_commands) -set_tests_properties(SimpleCommands PROPERTIES - ENVIRONMENT "LAMMPS_PLUGIN_BIN_DIR=${CMAKE_BINARY_DIR}") +if(CMAKE_VERSION VERSION_LESS 3.20) + set_tests_properties(SimpleCommands PROPERTIES + ENVIRONMENT "LAMMPS_PLUGIN_DIR=${CMAKE_BINARY_DIR}") +else() + cmake_path(SET LAMMPS_PLUGIN_BIN_DIR NORMALIZE ${CMAKE_BINARY_DIR}) + if(CMAKE_CONFIG_TYPE) + cmake_path(APPEND LAMMPS_PLUGIN_BIN_DIR ${CMAKE_CONFIG_TYPE}) + endif() + set_tests_properties(SimpleCommands PROPERTIES + ENVIRONMENT "LAMMPS_PLUGIN_DIR=${LAMMPS_PLUGIN_BIN_DIR}") +endif() add_executable(test_lattice_region test_lattice_region.cpp) target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 7e52d24eca..e93c9183f0 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -411,26 +411,23 @@ TEST_F(SimpleCommandsTest, Units) #if defined(LMP_PLUGIN) TEST_F(SimpleCommandsTest, Plugin) { - const char *bindir = getenv("LAMMPS_PLUGIN_BIN_DIR"); - const char *config = getenv("CMAKE_CONFIG_TYPE"); - 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"); + const char *bindir = getenv("LAMMPS_PLUGIN_DIR"); + if (!bindir) GTEST_SKIP() << "LAMMPS_PLUGIN_DIR not set"; + std::string loadfmt = "plugin load {}/{}plugin.so"; ::testing::internal::CaptureStdout(); - lmp->input->one(fmt::format(loadfmt, "hello")); + lmp->input->one(fmt::format(loadfmt, bindir, "hello")); auto text = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << text; - ASSERT_THAT(text, ContainsRegex(".*Loading plugin: Hello world command.*")); + ASSERT_THAT(text, ContainsRegex(".*\n.*Loading plugin: Hello world command.*")); ::testing::internal::CaptureStdout(); - lmp->input->one(fmt::format(loadfmt, "xxx")); + lmp->input->one(fmt::format(loadfmt, bindir, "xxx")); text = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << text; ASSERT_THAT(text, ContainsRegex(".*Open of file .*xxx.* failed.*")); ::testing::internal::CaptureStdout(); - lmp->input->one(fmt::format(loadfmt, "nve2")); + lmp->input->one(fmt::format(loadfmt, bindir, "nve2")); text = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << text; ASSERT_THAT(text, ContainsRegex(".*Loading plugin: NVE2 variant fix style.*")); @@ -438,11 +435,10 @@ TEST_F(SimpleCommandsTest, Plugin) lmp->input->one("plugin list"); text = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << text; - ASSERT_THAT(text, ContainsRegex(".*1: command style plugin hello" - ".*2: fix style plugin nve2.*")); + ASSERT_THAT(text, ContainsRegex(".*1: command style plugin hello\n.*2: fix style plugin nve2.*")); ::testing::internal::CaptureStdout(); - lmp->input->one(fmt::format(loadfmt, "hello")); + lmp->input->one(fmt::format(loadfmt, bindir, "hello")); text = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << text; ASSERT_THAT(text, ContainsRegex(".*Ignoring load of command style hello: " diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 043b628fd3..fb6cd1a63b 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -246,7 +246,7 @@ if(MLIAP_ENABLE_PYTHON AND (NOT WIN32)) add_executable(test_mliappy_unified test_mliappy_unified.cpp) target_link_libraries(test_mliappy_unified PRIVATE lammps GTest::GMockMain) add_test(NAME TestMliapPyUnified COMMAND test_mliappy_unified) - set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}") + set_tests_properties(TestMliapPyUnified PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}") endif() add_executable(test_pair_list test_pair_list.cpp) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index ebd8170b7c..e24e5401df 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -53,15 +53,16 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); platform::unlink(cfg.basename + ".data"); platform::unlink(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton) { LAMMPS *lmp; @@ -92,21 +93,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // utility lambdas to improve readability auto command = [&](const std::string &line) { - try { - lmp->input->one(line); - } catch (LAMMPSAbortException &ae) { - fprintf(stderr, "LAMMPS Error: %s\n", ae.what()); - exit(2); - } catch (LAMMPSException &e) { - fprintf(stderr, "LAMMPS Error: %s\n", e.what()); - exit(3); - } catch (fmt::format_error &fe) { - fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - exit(4); - } catch (std::exception &e) { - fprintf(stderr, "General exception: %s\n", e.what()); - exit(5); - } + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -230,7 +217,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // initialize system geometry LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, true); + } catch (std::exception &e) { + FAIL() << e.what(); + } if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -321,8 +313,14 @@ TEST(AngleStyle, plain) LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -371,7 +369,12 @@ TEST(AngleStyle, plain) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -439,8 +442,14 @@ TEST(AngleStyle, omp) "-pk", "omp", "4", "-sf", "omp"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -493,7 +502,12 @@ TEST(AngleStyle, omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -540,14 +554,21 @@ TEST(AngleStyle, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -597,7 +618,12 @@ TEST(AngleStyle, kokkos_omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -664,8 +690,14 @@ TEST(AngleStyle, numdiff) LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -717,7 +749,13 @@ TEST(AngleStyle, single) // create a LAMMPS instance with standard settings to detect the number of atom types if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { @@ -865,7 +903,13 @@ TEST(AngleStyle, extract) LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 4a3a985ffc..660435cf49 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -53,15 +53,16 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); platform::unlink(cfg.basename + ".data"); platform::unlink(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton) { LAMMPS *lmp; @@ -92,21 +93,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // utility lambdas to improve readability auto command = [&](const std::string &line) { - try { - lmp->input->one(line); - } catch (LAMMPSAbortException &ae) { - fprintf(stderr, "LAMMPS Error: %s\n", ae.what()); - exit(2); - } catch (LAMMPSException &e) { - fprintf(stderr, "LAMMPS Error: %s\n", e.what()); - exit(3); - } catch (fmt::format_error &fe) { - fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - exit(4); - } catch (std::exception &e) { - fprintf(stderr, "General exception: %s\n", e.what()); - exit(5); - } + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -230,7 +217,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // initialize system geometry LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, true); + } catch (std::exception &e) { + FAIL() << e.what(); + } + if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -321,8 +314,14 @@ TEST(BondStyle, plain) LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -371,7 +370,12 @@ TEST(BondStyle, plain) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -441,8 +445,14 @@ TEST(BondStyle, omp) "-pk", "omp", "4", "-sf", "omp"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -495,7 +505,12 @@ TEST(BondStyle, omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -542,14 +557,21 @@ TEST(BondStyle, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -603,7 +625,12 @@ TEST(BondStyle, kokkos_omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -652,8 +679,14 @@ TEST(BondStyle, numdiff) LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -705,7 +738,13 @@ TEST(BondStyle, single) // create a LAMMPS instance with standard settings to detect the number of atom types if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { @@ -959,7 +998,13 @@ TEST(BondStyle, extract) LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index b538c45f42..5d0bd86d2b 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -53,15 +53,16 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); platform::unlink(cfg.basename + ".data"); platform::unlink(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton) { auto *lmp = new LAMMPS(args, MPI_COMM_WORLD); @@ -237,7 +238,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // initialize system geometry LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, true); + } catch (std::exception &e) { + FAIL() << e.what(); + } + if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -322,8 +329,14 @@ TEST(DihedralStyle, plain) LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -372,7 +385,12 @@ TEST(DihedralStyle, plain) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -442,8 +460,14 @@ TEST(DihedralStyle, omp) "-pk", "omp", "4", "-sf", "omp"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -497,7 +521,12 @@ TEST(DihedralStyle, omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -544,15 +573,22 @@ TEST(DihedralStyle, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -606,7 +642,12 @@ TEST(DihedralStyle, kokkos_omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -655,8 +696,14 @@ TEST(DihedralStyle, numdiff) LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 957226d22b..b952a3c045 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -56,13 +56,14 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa) { LAMMPS *lmp; @@ -178,7 +179,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) { // initialize system geometry LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, false); + } catch (std::exception &e) { + FAIL() << e.what(); + } if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -272,7 +278,14 @@ TEST(FixTimestep, plain) LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -430,14 +443,20 @@ TEST(FixTimestep, plain) // fix nve/limit cannot work with r-RESPA ifix = lmp->modify->get_fix_by_id("test"); if (ifix && !utils::strmatch(ifix->style, "^rigid") && - !utils::strmatch(ifix->style, "^nve/limit") && - !utils::strmatch(ifix->style, "^recenter")) { + !utils::strmatch(ifix->style, "^nve/limit") && !utils::strmatch(ifix->style, "^recenter")) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); ::testing::internal::CaptureStdout(); - lmp = init_lammps(args, test_config, true); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -572,15 +591,26 @@ TEST(FixTimestep, omp) "-pk", "omp", "4", "-sf", "omp"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; if (!lmp) { - std::cerr << "One or more prerequisite styles are not available " + std::cerr << "One or more prerequisite styles with /omp suffix are not available " "in this LAMMPS configuration:\n"; for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + if (prerequisite.first == "atom") { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } else { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "/omp\n"; + } } GTEST_SKIP(); } @@ -731,7 +761,13 @@ TEST(FixTimestep, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); ::testing::internal::CaptureStdout(); - lmp = init_lammps(args, test_config, true); + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -861,13 +897,21 @@ TEST(FixTimestep, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); - + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) { + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; + } LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -875,7 +919,7 @@ TEST(FixTimestep, kokkos_omp) std::cerr << "One or more prerequisite styles with /kk suffix\n" "are not available in this LAMMPS configuration:\n"; for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + std::cerr << prerequisite.first << "_style " << prerequisite.second << "/kk\n"; } GTEST_SKIP(); } diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index cddb27a2f7..e272033e85 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -53,15 +53,16 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); platform::unlink(cfg.basename + ".data"); platform::unlink(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton) { LAMMPS *lmp; @@ -92,21 +93,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // utility lambdas to improve readability auto command = [&](const std::string &line) { - try { - lmp->input->one(line); - } catch (LAMMPSAbortException &ae) { - fprintf(stderr, "LAMMPS Error: %s\n", ae.what()); - exit(2); - } catch (LAMMPSException &e) { - fprintf(stderr, "LAMMPS Error: %s\n", e.what()); - exit(3); - } catch (fmt::format_error &fe) { - fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - exit(4); - } catch (std::exception &e) { - fprintf(stderr, "General exception: %s\n", e.what()); - exit(5); - } + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -230,7 +217,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // initialize system geometry LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, true); + } catch (std::exception &e) { + FAIL() << e.what(); + } if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -315,8 +307,14 @@ TEST(ImproperStyle, plain) LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -365,7 +363,12 @@ TEST(ImproperStyle, plain) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -435,8 +438,14 @@ TEST(ImproperStyle, omp) "-pk", "omp", "4", "-sf", "omp"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -490,7 +499,12 @@ TEST(ImproperStyle, omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -536,15 +550,22 @@ TEST(ImproperStyle, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -597,7 +618,12 @@ TEST(ImproperStyle, kokkos_omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton bond is forced to be on @@ -644,8 +670,14 @@ TEST(ImproperStyle, numdiff) LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index bb1346fe70..6dabeab7a4 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -54,15 +54,16 @@ using ::testing::StartsWith; using namespace LAMMPS_NS; -void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +void cleanup_lammps(LAMMPS *&lmp, const TestConfig &cfg) { platform::unlink(cfg.basename + ".restart"); platform::unlink(cfg.basename + ".data"); platform::unlink(cfg.basename + "-coeffs.in"); delete lmp; + lmp = nullptr; } -LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton) { LAMMPS *lmp; @@ -93,21 +94,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton // utility lambdas to improve readability auto command = [&](const std::string &line) { - try { - lmp->input->one(line); - } catch (LAMMPSAbortException &ae) { - fprintf(stderr, "LAMMPS Error: %s\n", ae.what()); - exit(2); - } catch (LAMMPSException &e) { - fprintf(stderr, "LAMMPS Error: %s\n", e.what()); - exit(3); - } catch (fmt::format_error &fe) { - fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - exit(4); - } catch (std::exception &e) { - fprintf(stderr, "General exception: %s\n", e.what()); - exit(5); - } + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { @@ -242,8 +229,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) { // initialize system geometry LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; - - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, config, true); + } catch (std::exception &e) { + FAIL() << e.what(); + } if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -340,8 +331,14 @@ TEST(PairStyle, plain) LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -399,7 +396,12 @@ TEST(PairStyle, plain) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // skip over these tests if newton pair is forced to be on @@ -480,9 +482,14 @@ TEST(PairStyle, plain) if (pair->respa_enable) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); - lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2"); - run_lammps(lmp); + try { + lmp = init_lammps(args, test_config, false); + lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2"); + run_lammps(lmp); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); // need to relax error by a large amount with tabulation, since @@ -519,8 +526,14 @@ TEST(PairStyle, omp) if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1"; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -578,7 +591,12 @@ TEST(PairStyle, omp) if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); pair = lmp->force->pair; @@ -636,7 +654,9 @@ TEST(PairStyle, kokkos_omp) // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only. if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") || Info::has_accelerator_feature("KOKKOS", "api", "hip") || - Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP(); + Info::has_accelerator_feature("KOKKOS", "api", "sycl")) { + GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled"; + } LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; @@ -655,8 +675,14 @@ TEST(PairStyle, kokkos_omp) args[9] = "1"; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -713,7 +739,12 @@ TEST(PairStyle, kokkos_omp) if (lmp->force->newton_pair == 0) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); pair = lmp->force->pair; @@ -788,8 +819,14 @@ TEST(PairStyle, gpu) } ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, false); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, false); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -868,8 +905,14 @@ TEST(PairStyle, intel) if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1"; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -948,8 +991,14 @@ TEST(PairStyle, opt) LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"}; ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); - + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + FAIL() << e.what(); + } std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -1032,7 +1081,13 @@ TEST(PairStyle, single) // create a LAMMPS instance with standard settings to detect the number of atom types if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { @@ -1276,7 +1331,13 @@ TEST(PairStyle, extract) LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); + LAMMPS *lmp = nullptr; + try { + lmp = init_lammps(args, test_config, true); + } catch (std::exception &e) { + if (!verbose) ::testing::internal::GetCapturedStdout(); + FAIL() << e.what(); + } if (!verbose) ::testing::internal::GetCapturedStdout(); if (!lmp) { diff --git a/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml b/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml index c6f80af274..7928c81c45 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml @@ -6,7 +6,7 @@ epsilon: 2e-13 skip_tests: prerequisites: ! | atom full - fix efield + fix efield/lepton pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE diff --git a/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml index b2275f047b..f0a6b121a4 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml @@ -6,7 +6,7 @@ epsilon: 2e-13 skip_tests: prerequisites: ! | atom full - fix efield + fix efield/lepton pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE diff --git a/unittest/force-styles/tests/mol-pair-hbond_dreiding_lj.yaml b/unittest/force-styles/tests/mol-pair-hbond_dreiding_lj.yaml new file mode 100644 index 0000000000..24fea82060 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hbond_dreiding_lj.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 19 Nov 2024 +tags: +date_generated: Sat Feb 1 01:49:25 2025 +epsilon: 1e-12 +skip_tests: single +prerequisites: ! | + atom full + pair hbond/dreiding/lj +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: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: hybrid/overlay zero 8.0 hbond/dreiding/lj 4 6.5 8.0 90.0 +pair_coeff: ! | + * * zero + 1 1 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0 + 4 4 hbond/dreiding/lj 2 j 9.5 2.75 4 9.0 11.0 90.0 + 4 4 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0 + 5 5 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0 +extract: ! "" +natoms: 29 +init_vdwl: -0.0039550624184713935 +init_coul: 0 +init_stress: ! |- + -1.7619505182187495e-02 4.6615567897571797e-03 -1.3158550650337261e-02 -1.5582288268620114e-02 -8.9206994201005124e-03 6.5960226980832284e-03 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 5.5689469466357402e-03 5.9000731020364839e-03 1.5089856158237650e-03 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 7 -1.6560504351754118e-03 -3.2070229869083906e-04 -3.2784430007018325e-03 + 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 12 2.4087130577265817e-02 3.3021402165107480e-03 -1.3306938279633678e-03 + 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 15 -2.9656077523901557e-02 -9.2022133185472310e-03 -1.7829178786039727e-04 + 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 3.1088310222211475e-03 8.5996082018974258e-03 -7.6179927001336538e-03 + 19 -1.4527805870457357e-03 -8.2789059032065855e-03 1.0896435700835486e-02 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 -1.1996992409895078e-04 1.5578050084928617e-04 5.4620886435947339e-04 + 22 4.4535600315841092e-06 2.5245324414206165e-05 -4.5252284473960403e-06 + 23 5.5026474234509448e-05 -5.4151395403987808e-05 1.2261539872556297e-04 + 24 -1.2662103100043406e-04 -6.7216178046269209e-04 -3.5976261053283936e-04 + 25 4.4813504106837405e-06 3.8621278650733499e-04 1.3620390354222549e-04 + 26 -2.8301144681911546e-04 1.3309698058366082e-04 -8.9016610307438189e-05 + 27 1.4640770130294018e-03 -1.4977989593974335e-04 1.3132880850232634e-06 + 28 -1.2809303281578990e-04 -5.6486041497190984e-04 -1.3090690447954922e-04 + 29 -8.7034296297188905e-04 7.4061789442384472e-04 -2.2213010094506228e-04 +run_vdwl: -0.004059938083580857 +run_coul: 0 +run_stress: ! 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| + atom full + pair hbond/dreiding/lj/angleoffset +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: ! | + hybrid/overlay zero 8.0 hbond/dreiding/lj/angleoffset 4 6.5 8.0 120.0 170.0 +pair_coeff: ! | + * * zero + 1 1 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0 + 4 4 hbond/dreiding/lj/angleoffset 2 j 9.5 2.75 4 9.0 11.0 120.0 135.0 + 4 4 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0 + 5 5 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0 +extract: ! 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| + atom full + pair hbond/dreiding/morse +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: hybrid/overlay zero 8.0 hbond/dreiding/morse 2 6.5 8.0 90.0 +pair_coeff: ! | + * * zero + 1 1 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0 + 4 4 hbond/dreiding/morse 2 j 3.88 1.7241379 2.9 2 9.0 11.0 90.0 + 4 4 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0 + 5 5 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0 +extract: ! 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| + atom full + pair hbond/dreiding/morse/angleoffset +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: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: ! | + hybrid/overlay zero 8.0 hbond/dreiding/morse/angleoffset 2 6.5 8.0 120.0 170.0 +pair_coeff: ! | + * * zero + 1 1 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0 + 4 4 hbond/dreiding/morse/angleoffset 2 j 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0 + 4 4 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0 + 5 5 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0 +extract: ! 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a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -158,56 +158,54 @@ TEST_F(MoleculeFileTest, nofile) TEST_F(MoleculeFileTest, badid) { - TEST_FAILURE(".*Molecule template ID must have only " - "alphanumeric or underscore characters.*", - command("molecule @mol nofile.mol");); + TEST_FAILURE( + ".*Molecule template ID @mol must have only alphanumeric or underscore characters.*", + command("molecule @mol nofile.mol");); } TEST_F(MoleculeFileTest, badargs) { - TEST_FAILURE(".*Illegal molecule command.*", + TEST_FAILURE(".*Illegal molecule offset command: missing argument.*", run_mol_cmd(test_name, "offset 1 2 3 4", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule toff command: missing argument.*", run_mol_cmd(test_name, "toff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule boff command: missing argument.*", run_mol_cmd(test_name, "boff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule aoff command: missing argument.*", run_mol_cmd(test_name, "aoff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule doff command: missing argument.*", run_mol_cmd(test_name, "doff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule ioff command: missing argument.*", run_mol_cmd(test_name, "ioff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); TEST_FAILURE( - ".*Illegal molecule command.*", + ".*Illegal molecule scale command: missing argument.*", run_mol_cmd(test_name, "scale", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); platform::unlink("moltest_badargs.mol"); } TEST_F(MoleculeFileTest, noatom) { - TEST_FAILURE(".*ERROR: No atoms or invalid atom count in molecule file.*", - run_mol_cmd(test_name, "", - "Comment\n0 atoms\n1 bonds\n\n" - " Coords\n\nBonds\n\n 1 1 2\n");); + TEST_FAILURE( + ".*No atoms or invalid atom count in molecule file.*", + run_mol_cmd(test_name, "", "Comment\n0 atoms\n1 bonds\n\n Coords\n\nBonds\n\n 1 1 2\n");); platform::unlink("moltest_noatom.mol"); } TEST_F(MoleculeFileTest, empty) { - TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*", - run_mol_cmd(test_name, "", "Comment\n\n");); + TEST_FAILURE(".*Unexpected end of molecule file.*", run_mol_cmd(test_name, "", "Comment\n\n");); platform::unlink("moltest_empty.mol"); } TEST_F(MoleculeFileTest, nospecial) { - TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*", + TEST_FAILURE(".*Cannot auto-generate special bonds before simulation box is defined.*", run_mol_cmd(test_name, "", "Comment\n3 atoms\n\n2 bonds\n\n" " Coords\n\n 1 1.0 1.0 1.0\n 2 1.0 1.0 0.0\n 3 1.0 0.0 1.0\n" @@ -268,6 +266,59 @@ TEST_F(MoleculeFileTest, twomols) ASSERT_EQ(mols.size(), 1); } +TEST_F(MoleculeFileTest, tenmols) +{ + BEGIN_CAPTURE_OUTPUT(); + run_mol_cmd(test_name, "", + "Comment\n10 atoms\n\n" + " Coords\n\n" + " 1 0.0 0.0 0.0\n" + " 2 0.0 0.0 1.0\n" + " 3 0.0 1.0 0.0\n" + " 4 0.0 1.0 1.0\n" + " 5 1.0 0.0 0.0\n" + " 6 1.0 0.0 1.0\n" + " 7 1.0 1.0 0.0\n" + " 8 1.0 1.0 1.0\n" + " 9 0.5 0.5 0.5\n" + "10 0.5 0.5 0.5\n\n" + " Molecules\n\n" + " 1 1\n" + " 2 2\n" + " 3 3\n" + " 4 4\n" + " 5 5\n" + " 6 6\n" + " 7 7\n" + " 8 8\n" + " 9 9\n" + "10 10\n\n" + " Types\n\n" + " 1 1\n" + " 2 2\n" + " 3 1\n" + " 4 2\n" + " 5 1\n" + " 6 2\n" + " 7 1\n" + " 8 2\n" + " 9 1\n" + "10 2\n\n"); + auto output = END_CAPTURE_OUTPUT(); + ASSERT_THAT(output, + ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*10 molecules.*\n" + ".*0 fragments.*\n.*10 atoms with max type 2.*\n.*0 bonds.*")); + ASSERT_EQ(lmp->atom->nmolecule, 1); + auto mols = lmp->atom->get_molecule_by_id(test_name); + ASSERT_EQ(mols.size(), 1); + command("atom_style molecular"); + command("region box block -2 2 -2 2 -2 2"); + command("create_box 2 box"); + command("mass * 1.0"); + command("create_atoms 0 single 0 0 0 mol tenmols 123451"); + command("run 0 post no"); +} + TEST_F(MoleculeFileTest, twofiles) { BEGIN_CAPTURE_OUTPUT(); @@ -351,7 +402,7 @@ TEST_F(MoleculeFileTest, labelmap) BEGIN_CAPTURE_OUTPUT(); command("labelmap atom 1 A 2 B"); END_CAPTURE_OUTPUT(); - TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*", + TEST_FAILURE(".*Unknown atom type OW in Types section of molecule file: 1 OW.*", command("molecule fail labelmap.h2o.mol");); } diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 3fae7ef231..a8fb0b4f7a 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -92,7 +92,7 @@ TEST_F(TextFileReaderTest, buffer) test_files(); auto *reader = new TextFileReader("text_reader_two.file", "test"); reader->set_bufsize(4096); - auto *line = reader->next_line(); + reader->next_line(); ASSERT_THROW({ reader->set_bufsize(20); }, FileReaderException); delete reader; }