Merge pull request #2701 from akohlmey/next_lammps_version

Step version strings for next patch release

.gitattributes

@@ -0,0 +1,3 @@
+.gitattributes export-ignore
+.gitignore export-ignore
+.github export-ignore

.github/CODEOWNERS

@@ -10,6 +10,7 @@ lib/molfile/*         @akohlmey
 lib/qmmm/*            @akohlmey
 lib/vtk/*             @rbberger
 lib/kim/*             @ellio167
+lib/mesont/*          @iafoss
 
 # whole packages
 src/COMPRESS/*        @akohlmey
@@ -22,10 +23,10 @@ src/SPIN/*            @julient31
 src/USER-CGDNA/*      @ohenrich
 src/USER-CGSDK/*      @akohlmey
 src/USER-COLVARS/*    @giacomofiorin
-src/USER-DPD/*        @timattox
 src/USER-INTEL/*      @wmbrownintel
 src/USER-MANIFOLD/*   @Pakketeretet2
 src/USER-MEAMC/*      @martok
+src/USER-MESONT/*     @iafoss
 src/USER-MOFFF/*      @hheenen
 src/USER-MOLFILE/*    @akohlmey
 src/USER-NETCDF/*     @pastewka
@@ -46,7 +47,7 @@ src/GPU/pair_vashishta_gpu.*        @andeplane
 src/KOKKOS/pair_vashishta_kokkos.*  @andeplane
 src/MANYBODY/pair_vashishta_table.* @andeplane
 src/MANYBODY/pair_atm.*             @sergeylishchuk
-src/USER-MISC/fix_bond_react.*      @jrgissing
+src/USER-REACTION/fix_bond_react.*  @jrgissing
 src/USER-MISC/*_grem.*              @dstelter92
 src/USER-MISC/compute_stress_mop*.* @RomainVermorel
 
@@ -112,17 +113,31 @@ src/fix_nh.*              @athomps
 src/info.*                @akohlmey @rbberger
 src/timer.*               @akohlmey
 src/min*                  @sjplimp @stanmoore1
+src/utils.*               @akohlmey @rbberger
+src/math_eigen_impl.h     @jewettaij
 
 # tools
 tools/msi2lmp/*       @akohlmey
 tools/emacs/*         @HaoZeke
+tools/singularity/*   @akohlmey @rbberger
+tools/code_standard/* @rbberger
+tools/valgrind/*      @akohlmey
+
+# tests
+unittest/*            @akohlmey @rbberger
 
 # cmake
 cmake/*               @junghans @rbberger
+cmake/Modules/Packages/USER-COLVARS.cmake @junghans @rbberger @giacomofiorin
+cmake/Modules/Packages/KIM.cmake @junghans @rbberger @ellio167
+cmake/presets/*.cmake @junghans @rbberger @akohlmey
 
 # python
 python/*              @rbberger
 
+# fortran
+fortran/*             @akohlmey
+
 # docs
 doc/utils/*/*         @rbberger
 doc/Makefile          @rbberger

.github/CONTRIBUTING.md

@@ -67,15 +67,18 @@ How quickly your contribution will be integrated depends largely on how much eff
 
 Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list.
 
+* C++ source code must be compatible with the C++-11 standard. Packages may require a later standard, if justified.
 * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI.
 * For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no trailing whitespace, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
 * Source, style name, and documentation file should follow the following naming convention: style names should be lowercase and words separated by a forward slash; for a new fix style 'foo/bar', the class should be named FixFooBar, the name of the source files should be 'fix_foo_bar.h' and 'fix_foo_bar.cpp' and the corresponding documentation should be in a file 'fix_foo_bar.rst'.
 * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `<name>.cpp` and `<name>.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features.
 * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory.
 * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code.
-* You **must** also create or extend a documentation file for each new command or style you are adding to LAMMPS. For simplicity and convenience, the documentation of groups of closely related commands or styles may be combined into a single file. This will be one file for a single-file feature. For a package, it might be several files. These are files in the [reStructuredText](https://docutils.sourceforge.io/rst.html) markup language, that are then converted to HTML and PDF. The tools for this conversion are included in the source distribution, and the translation can be as simple as doing "make html pdf" in the doc folder. Thus the documentation source files must be in the same format and style as other `<name>.rst` files in the lammps/doc/src directory for similar commands and styles; use one or more of them as a starting point. An introduction to reStructuredText can be found at [https://docutils.sourceforge.io/docs/user/rst/quickstart.html](https://docutils.sourceforge.io/docs/user/rst/quickstart.html). As appropriate, the text files can include mathematical expressions in MathJAX markup or links to equations (see doc/Eqs/*.tex for examples, we auto-create the associated JPG files), or figures (see doc/JPG for examples), or even additional PDF files with further details (see doc/PDF for examples). The doc page should also include literature citations as appropriate; see the bottom of doc/fix_nh.rst for examples and the earlier part of the same file for how to format the cite itself. The "Restrictions" section of the doc page should indicate that your command is only available if LAMMPS is built with the appropriate USER-MISC or USER-FOO package. See other user package doc files for examples of how to do this. The prerequisite for building the HTML format files are Python 3.x and virtualenv. Please run at least `make html` and `make spelling` and carefully inspect and proofread the resulting HTML format doc page as well as the output produced to the screen. Make sure that all spelling errors are fixed or the necessary false positives are added to the `doc/utils/sphinx-config/false_positives.txt` file.  For new styles, those usually also need to be added to lists on the respective overview pages. This can be checked for also with `make style_check`.
+* You **must** also create or extend a documentation file for each new command or style you are adding to LAMMPS. For simplicity and convenience, the documentation of groups of closely related commands or styles may be combined into a single file. This will be one file for a single-file feature. For a package, it might be several files. These are files in the [reStructuredText](https://docutils.sourceforge.io/rst.html) markup language, that are then converted to HTML and PDF. The tools for this conversion are included in the source distribution, and the translation can be as simple as doing "make html pdf" in the doc folder. Thus the documentation source files must be in the same format and style as other `<name>.rst` files in the lammps/doc/src directory for similar commands and styles; use one or more of them as a starting point. An introduction to reStructuredText can be found at [https://docutils.sourceforge.io/docs/user/rst/quickstart.html](https://docutils.sourceforge.io/docs/user/rst/quickstart.html). The text files can include mathematical expressions and symbol in ".. math::" sections or ":math:" expressions or figures (see doc/JPG for examples), or even additional PDF files with further details (see doc/PDF for examples). The doc page should also include literature citations as appropriate; see the bottom of doc/fix_nh.rst for examples and the earlier part of the same file for how to format the cite itself. The "Restrictions" section of the doc page should indicate that your command is only available if LAMMPS is built with the appropriate USER-MISC or USER-FOO package. See other user package doc files for examples of how to do this. The prerequisite for building the HTML format files are Python 3.x and virtualenv. Please run at least `make html`, `make pdf` and `make spelling` and carefully inspect and proofread the resulting HTML format doc page as well as the output produced to the screen. Make sure that all spelling errors are fixed or the necessary false positives are added to the `doc/utils/sphinx-config/false_positives.txt` file.  For new styles, those usually also need to be added to lists on the respective overview pages. This can be checked for also with `make style_check`.
 * For a new package (or even a single command) you should include one or more example scripts demonstrating its use. These should run in no more than a couple minutes, even on a single processor, and not require large data files as input. See directories under examples/USER for examples of input scripts other users provided for their packages. These example inputs are also required for validating memory accesses and testing for memory leaks with valgrind
-* If there is a paper of yours describing your feature (either the algorithm/science behind the feature itself, or its initial usage, or its implementation in LAMMPS), you can add the citation to the *.cpp source file. See src/USER-EFF/atom_vec_electron.cpp for an example. A LaTeX citation is stored in a variable at the top of the file and a single line of code that references the variable is added to the constructor of the class. Whenever a user invokes your feature from their input script, this will cause LAMMPS to output the citation to a log.cite file and prompt the user to examine the file. Note that you should only use this for a paper you or your group authored. E.g. adding a cite in the code for a paper by Nose and Hoover if you write a fix that implements their integrator is not the intended usage. That kind of citation should just be in the doc page you provide.
+* For new utility functions or class (i.e. anything that does not depend on a LAMMPS object), new unit tests should be added to the unittest tree.
+* When adding a new LAMMPS style, a .yaml file with a test configuration and reference data should be added for the styles where a suitable tester program already exists (e.g. pair styles, bond styles, etc.).
+* If there is a paper of yours describing your feature (either the algorithm/science behind the feature itself, or its initial usage, or its implementation in LAMMPS), you can add the citation to the <name>.cpp source file. See src/USER-EFF/atom_vec_electron.cpp for an example. A LaTeX citation is stored in a variable at the top of the file and a single line of code that references the variable is added to the constructor of the class. Whenever a user invokes your feature from their input script, this will cause LAMMPS to output the citation to a log.cite file and prompt the user to examine the file. Note that you should only use this for a paper you or your group authored. E.g. adding a cite in the code for a paper by Nose and Hoover if you write a fix that implements their integrator is not the intended usage. That kind of citation should just be in the doc page you provide.
 
 Finally, as a general rule-of-thumb, the more clear and self-explanatory you make your documentation and README files, and the easier you make it for people to get started, e.g. by providing example scripts, the more likely it is that users will try out your new feature.
 
@@ -105,7 +108,7 @@ For bug reports, the next step is that one of the core LAMMPS developers will se
 
 For submitting pull requests, there is a [detailed tutorial](https://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers.
 Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a simple compilation test, i.e. will test whether your submitted code can be compiled under various conditions. It will also do a check on whether your included documentation translates cleanly. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each the pull request is updated with a push to the remote branch on GitHub.
-Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assesment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). 
+Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assessment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). 
 You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes.
 The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer.
 If the assigned developer is satisfied and considers the submission ready for inclusion into LAMMPS, the pull request will receive approvals and be merged into the master branch by one of the core LAMMPS developers. After the pull request is merged, you may delete the feature branch used for the pull request in your personal LAMMPS fork.

.github/ISSUE_TEMPLATE/bug_report.md

@@ -9,24 +9,24 @@ assignees: ''
 
 **Summary**
 
-_Please provide a clear and concise description of what the bug is._
+<!--Please provide a clear and concise description of what the bug is.-->
 
 **LAMMPS Version and Platform**
 
-_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_
+<!--Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version-->
 
 **Expected Behavior**
 
-_Describe the expected behavior.  Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_
+<!--Describe the expected behavior.  Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual-->
 
 **Actual Behavior**
 
-_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed.  Try to be specific and do **not** use vague terms like "doesn't work" or "wrong result".  Do not assume that the person reading this has any experience with or knowledge of your specific area of research._
+<!--Describe the actual behavior, how it differs from the expected behavior, and how this can be observed.  Try to be specific and do **not** use vague terms like "doesn't work" or "wrong result".  Do not assume that the person reading this has any experience with or knowledge of your specific area of research.-->
 
 **Steps to Reproduce**
 
-_Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem._
+<!--Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem.-->
 
 **Further Information, Files, and Links**
 
-_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_
+<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->

.github/ISSUE_TEMPLATE/feature_request.md

@@ -9,12 +9,12 @@ assignees: ''
 
 **Summary**
 
-_Please provide a brief and concise description of the suggested feature or change_
+<!--Please provide a brief and concise description of the suggested feature or change-->
 
 **Detailed Description**
 
-_Please explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address._
+<!--Please explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address.-->
 
 **Further Information, Files, and Links**
 
-_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_
+<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->

.github/ISSUE_TEMPLATE/generic.md

@@ -9,13 +9,13 @@ assignees: ''
 
 **Summary**
 
-_Please provide a clear and concise description of what this issue report is about._
+<!--Please provide a clear and concise description of what this issue report is about.-->
 
 **LAMMPS Version and Platform**
 
-_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_
+<!--Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version-->
 
 **Details**
 
-_Please explain the issue in detail here_
+<!--Please explain the issue in detail here-->
 

.github/PULL_REQUEST_TEMPLATE.md

@@ -1,14 +1,14 @@
 **Summary**
 
-_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request._
+<!--Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request.-->
 
-**Related Issues**
+**Related Issue(s)**
 
-_If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged_
+<!--If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged-->
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._
+<!--Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code.-->
 
 **Licensing**
 
@@ -16,15 +16,15 @@ By submitting this pull request, I agree, that my contribution will be included
 
 **Backward Compatibility**
 
-_Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+<!--Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why-->
 
 **Implementation Notes**
 
-_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+<!--Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected-->
 
 **Post Submission Checklist**
 
-_Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply_
+<!--Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply-->
 
 - [ ] The feature or features in this pull request is complete
 - [ ] Licensing information is complete
@@ -34,11 +34,12 @@ _Please check the fields below as they are completed **after** the pull request
 - [ ] The added/updated documentation is integrated and tested with the documentation build system
 - [ ] The feature has been verified to work with the conventional build system
 - [ ] The feature has been verified to work with the CMake based build system
+- [ ] Suitable tests have been added to the unittest tree.
 - [ ] A package specific README file has been included or updated
 - [ ] One or more example input decks are included
 
 **Further Information, Files, and Links**
 
-_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
+<!--Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)-->
 
 

.github/PULL_REQUEST_TEMPLATE/bug_fix.md

@@ -9,34 +9,37 @@ assignees: ''
 
 **Summary**
 
-_Briefly describe the bug or bugs, that are eliminated by this pull request._
+<!--Briefly describe the bug(s) that are eliminated by this pull request.-->
 
 **Related Issue(s)**
 
-_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`._
+<!--If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged-->
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+<!--Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code.-->
 
 **Licensing**
 
-By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified.
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
 
 **Backward Compatibility**
 
-_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+<!--Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why-->
 
 **Detailed Description**
 
-_Provide any relevant details about how the fixed bug can be reproduced, how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+<!--Provide any relevant details about how the fixed bug can be reproduced, how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected-->
 
-## Post Submission Checklist
+**Post Submission Checklist**
 
-_Please check the fields below as they are completed *after* the pull request is submitted_
-- [ ] The code in this pull request is complete
+<!--Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply-->
+
+- [ ] The feature or features in this pull request is complete
+- [ ] Licensing information is complete
+- [ ] Corresponding author information is complete
 - [ ] The source code follows the LAMMPS formatting guidelines
+- [ ] The feature has been verified to work with the conventional build system
+- [ ] The feature has been verified to work with the CMake based build system
+- [ ] Suitable tests have been added to the unittest tree.
 
-## Further Information, Files, and Links
-
-_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. to download input decks for testing)_

.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md

@@ -9,27 +9,35 @@ assignees: ''
 
 **Summary**
 
-_Briefly describe the included changes._
+<!--Briefly describe the included changes.-->
 
 **Related Issue(s)**
 
-_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`.
+<!--If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged-->
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+<!--Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code.-->
 
 **Licensing**
 
-By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified.
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
+
+**Backward Compatibility**
+
+<!--Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why-->
 
 **Detailed Description**
 
-_Provide any relevant details about the included changes._
+<!--Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected-->
 
-## Post Submission Checklist
+**Post Submission Checklist**
 
-_Please check the fields below as they are completed *after* the pull request is submitted_
+<!--Please check the fields below as they are completed *after* the pull request is submitted-->
 - [ ] The pull request is complete
 - [ ] The source code follows the LAMMPS formatting guidelines
+- [ ] The feature has been verified to work with the conventional build system
+- [ ] The feature has been verified to work with the CMake based build system
+- [ ] Suitable tests have been added to the unittest tree.
+
 

.github/PULL_REQUEST_TEMPLATE/new_feature.md

@@ -9,34 +9,31 @@ assignees: ''
 
 **Summary**
 
-_Briefly describe the new feature(s) included in this pull request._
+<!--Briefly describe the new feature(s) included in this pull request.-->
 
-**Related Issues**
+**Related Issue(s)**
 
-_If this addresses an existing (open) GitHub issue, e.g. a feature request, mention the issue number here following a pound sign (aka hashmark), e.g. `#331`._
+<!--If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged-->
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the features added in this pull request. Please provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_
+<!--Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code.-->
 
 **Licensing**
 
-_Please add *yes* or *no* to the following two statements (please contact @lammps/core if you have questions about this)_
-
-My contribution may be licensed as GPL v2 (default LAMMPS license):
-My contribution may be licensed as LGPL (for use as a library with proprietary software):
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
 
 **Backward Compatibility**
 
-_Please state if any of the changes in this pull request will affect backward compatibility for inputs, and - if yes - explain what has been changed and why_
+<!--Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why-->
 
 **Implementation Notes**
 
-_Provide any relevant details about how the new features are implemented, how correctness was verified, what platforms (OS, compiler, MPI, hardware, number of processors, accelerator(s)) it was tested on_
+<!--Provide any relevant details about how the new feature(s) are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected-->
 
-## Post Submission Checklist
+**Post Submission Checklist**
 
-_Please check the fields below as they are completed *after* the pull request has been submitted_
+<!--Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply-->
 
 - [ ] The feature or features in this pull request is complete
 - [ ] Licensing information is complete
@@ -46,11 +43,12 @@ _Please check the fields below as they are completed *after* the pull request ha
 - [ ] The added/updated documentation is integrated and tested with the documentation build system
 - [ ] The feature has been verified to work with the conventional build system
 - [ ] The feature has been verified to work with the CMake based build system
+- [ ] Suitable tests have been added to the unittest tree.
 - [ ] A package specific README file has been included or updated
 - [ ] One or more example input decks are included
 
-## Further Information, Files, and Links
+**Further Information, Files, and Links**
 
-_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
+<!--Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)-->
 
 

.github/PULL_REQUEST_TEMPLATE/update_enhancement.md

@@ -9,34 +9,46 @@ assignees: ''
 
 **Summary**
 
-_Briefly describe what kind of updates or enhancements for a package or feature are included. If you are not the original author of the package or feature, please mention, whether your contribution was created independently or in collaboration/cooperation with the original author._
+<!--Briefly describe what kind of updates or enhancements for a package or feature are included. If you are not the original author of the package or feature, please mention, whether your contribution was created independently or in collaboration/cooperation with the original author.-->
+
+**Related Issue(s)**
+
+<!--If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged-->
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+<!--Please state name and affiliation of the author or authors that should be credited with the changes in this pull request-->
 
 **Licensing**
 
-By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the original package or feature(s) that are updated or amended by this pull request.
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
 
 **Backward Compatibility**
 
-_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+<!--Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why-->
 
 **Implementation Notes**
 
-_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+<!--Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected-->
 
 **Post Submission Checklist**
 
-_Please check the fields below as they are completed_
+<!--Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply-->
+
 - [ ] The feature or features in this pull request is complete
-- [ ] Suitable updates to the existing docs are included
-- [ ] One or more example input decks are included
+- [ ] Licensing information is complete
+- [ ] Corresponding author information is complete
 - [ ] The source code follows the LAMMPS formatting guidelines
+- [ ] Suitable updates to the existing docs are included
+- [ ] The updated documentation is integrated and tested with the documentation build system
+- [ ] The feature has been verified to work with the conventional build system
+- [ ] The feature has been verified to work with the CMake based build system
+- [ ] Suitable tests have been updated or added to the unittest tree.
+- [ ] A package specific README file has been updated
+- [ ] One or more example input decks are included
 
 **Further Information, Files, and Links**
 
-_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
+<!--Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)-->
 
 

.github/codecov.yml

@@ -0,0 +1,29 @@
+comment: false
+coverage:
+  notify:
+    slack:
+      default:
+        url: "secret:HWZbvgtc6OD7F3v3PfrK3/rzCJvScbh69Fi1CkLwuHK0+wIBIHVR+Q5i7q6F9Ln4OChbiRGtYAEUUsT8/jmBu4qDpIi8mx746codc0z/Z3aafLd24pBrCEPLvdCfIZxqPnw3TuUgGhwmMDZf0+thg8YNUr/MbOZ7Li2L6+ZbYuA="
+        threshold: 10%
+        only_pulls: false
+        branches:
+          - "master"
+        flags:
+          - "unit"
+        paths:
+          - "src"
+  status:
+    project:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true
+    patch:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true

.github/workflows/codeql-analysis.yml

@@ -0,0 +1,47 @@
+# GitHub action to run static code analysis on C++ and Python code
+name: "CodeQL Code Analysis"
+
+on:
+  push:
+    branches: [master]
+
+jobs:
+  analyze:
+    name: Analyze
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+
+    strategy:
+      fail-fast: false
+      matrix:
+        language: ['cpp', 'python']
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 2
+
+    - name: Setup Python
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.x'
+
+    - name: Initialize CodeQL
+      uses: github/codeql-action/init@v1
+      with:
+        languages: ${{ matrix.language }}
+
+    - name: Create Build Environment
+      run: cmake -E make_directory ${{github.workspace}}/build
+
+    - name: Building LAMMPS via CMake
+      if: ${{ matrix.language == 'cpp' }}
+      shell: bash
+      working-directory: ${{github.workspace}}/build
+      run: |
+        cmake -C $GITHUB_WORKSPACE/cmake/presets/most.cmake $GITHUB_WORKSPACE/cmake
+        cmake --build . --parallel 2
+
+    - name: Perform CodeQL Analysis
+      uses: github/codeql-action/analyze@v1

.github/workflows/unittest-macos.yml

@@ -0,0 +1,36 @@
+# GitHub action to build LAMMPS on MacOS and run unit tests
+name: "Unittest for MacOS"
+
+on:
+  push:
+    branches: [master]
+
+jobs:
+  build:
+    name: MacOS Unit Test
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: macos-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 2
+
+    - name: Create Build Environment
+      run: cmake -E make_directory ${{github.workspace}}/build
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      working-directory: ${{github.workspace}}/build
+      run: |
+        cmake -C $GITHUB_WORKSPACE/cmake/presets/clang.cmake \
+              -C $GITHUB_WORKSPACE/cmake/presets/most.cmake \
+                 $GITHUB_WORKSPACE/cmake \
+              -DENABLE_TESTING=ON -DBUILD_SHARED_LIBS=ON -DLAMMPS_EXCEPTIONS=ON
+        cmake --build . --parallel 2
+
+    - name: Run Tests
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      run: ctest -V

.gitignore

@@ -9,6 +9,7 @@
 *.d
 *.x
 *.exe
+*.sif
 *.dll
 *.pyc
 __pycache__
@@ -36,6 +37,7 @@ vgcore.*
 ehthumbs.db
 Thumbs.db
 .clang-format
+.lammps_history
 
 #cmake
 /build*

LICENSE

@@ -1,6 +1,6 @@
 GNU GENERAL PUBLIC LICENSE
 
-Version 2, June 1991 
+Version 2, June 1991
 
 Copyright (C) 1989, 1991 Free Software Foundation, Inc.  
 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA
@@ -301,9 +301,8 @@ one line to give the program's name and an idea of what it does.
 Copyright (C) yyyy  name of author
 
 This program is free software; you can redistribute it and/or modify
-it under the terms of the GNU General Public License as published by
-the Free Software Foundation; either version 2 of the License, or (at
-your option) any later version.
+it under the terms of the GNU General Public License version 2 as
+published by the Free Software Foundation.
 
 This program is distributed in the hope that it will be useful, but
 WITHOUT ANY WARRANTY; without even the implied warranty of

README

@@ -22,28 +22,32 @@ more information about the code and its uses.
 
 The LAMMPS distribution includes the following files and directories:
 
-README			   this file
-LICENSE			   the GNU General Public License (GPL)
-bench			   benchmark problems
-cmake			   CMake build system
-doc			   documentation
-examples		   simple test problems
-lib			   libraries LAMMPS can be linked with
-potentials		   interatomic potential files
-python			   Python wrapper on LAMMPS as a library
-src			   source files
-tools			   pre- and post-processing tools
+README                     this file
+LICENSE                    the GNU General Public License (GPL)
+bench                      benchmark problems
+cmake                      CMake build files
+doc                        documentation
+examples                   simple test problems
+fortran                    Fortran wrapper for LAMMPS
+lib                        additional provided or external libraries
+potentials                 interatomic potential files
+python                     Python wrappers for LAMMPS
+src                        source files
+tools                      pre- and post-processing tools
 
 Point your browser at any of these files to get started:
 
-http://lammps.sandia.gov/doc/Manual.html         the LAMMPS manual
-http://lammps.sandia.gov/doc/Intro.html          hi-level introduction
-http://lammps.sandia.gov/doc/Build.html          how to build LAMMPS
-http://lammps.sandia.gov/doc/Run_head.html       how to run LAMMPS
-http://lammps.sandia.gov/doc/Developer.pdf       LAMMPS developer guide
+https://lammps.sandia.gov/doc/Manual.html         LAMMPS manual
+https://lammps.sandia.gov/doc/Intro.html          hi-level introduction
+https://lammps.sandia.gov/doc/Build.html          how to build LAMMPS
+https://lammps.sandia.gov/doc/Run_head.html       how to run LAMMPS
+https://lammps.sandia.gov/doc/Commands_all.html   Table of available commands
+https://lammps.sandia.gov/doc/Library.html        LAMMPS library interfaces
+https://lammps.sandia.gov/doc/Modify.html         how to modify and extend LAMMPS
+https://lammps.sandia.gov/doc/Developer.html      LAMMPS developer info
 
 You can also create these doc pages locally:
 
 % cd doc
 % make html                # creates HTML pages in doc/html
-% make pdf                 # creates Manual.pdf and Developer.pdf
+% make pdf                 # creates Manual.pdf

bench/FERMI/README

@@ -1,51 +0,0 @@
-These are input scripts used to run versions of several of the
-benchmarks in the top-level bench directory using the GPU accelerator
-package.  The results of running these scripts on two different machines
-(a desktop with 2 Tesla GPUs and the ORNL Titan supercomputer) are shown
-on the "GPU (Fermi)" section of the Benchmark page of the LAMMPS WWW
-site: lammps.sandia.gov/bench.
-
-Examples are shown below of how to run these scripts.  This assumes
-you have built 3 executables with the GPU package
-installed, e.g.
-
-lmp_linux_single
-lmp_linux_mixed
-lmp_linux_double
-
-------------------------------------------------------------------------
-
-To run on just CPUs (without using the GPU styles),
-do something like the following:
-
-mpirun -np 1 lmp_linux_double -v x 8 -v y 8 -v z 8 -v t 100 < in.lj
-mpirun -np 12 lmp_linux_double -v x 16 -v y 16 -v z 16 -v t 100 < in.eam
-
-The "xyz" settings determine the problem size.  The "t" setting
-determines the number of timesteps.
-
-These mpirun commands run on a single node.  To run on multiple
-nodes, scale up the "-np" setting.
-
-------------------------------------------------------------------------
-
-To run with the GPU package, do something like the following:
-
-mpirun -np 12 lmp_linux_single -sf gpu -v x 32 -v y 32 -v z 64 -v t 100 < in.lj
-mpirun -np 8 lmp_linux_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.eam
-
-The "xyz" settings determine the problem size.  The "t" setting
-determines the number of timesteps.  The "np" setting determines how
-many MPI tasks (per node) the problem will run on.  The numeric
-argument to the "-pk" setting is the number of GPUs (per node); 1 GPU
-is the default.  Note that you can use more MPI tasks than GPUs (per
-node) with the GPU package.
-
-These mpirun commands run on a single node.  To run on multiple nodes,
-scale up the "-np" setting, and control the number of MPI tasks per
-node via a "-ppn" setting.
-
-------------------------------------------------------------------------
-
-If the script has "titan" in its name, it was run on the Titan
-supercomputer at ORNL.

bench/FERMI/in.eam

@@ -1,24 +0,0 @@
-# bulk Cu lattice
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-
-pair_style	eam
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 5 check yes
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		$t

bench/FERMI/in.eam.titan

@@ -1,37 +0,0 @@
-# bulk Cu lattice
-
-newton          off
-package         gpu force/neigh 0 0 1
-processors      * * * grid numa
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
-
-pair_style	eam/gpu
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 5 check yes
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run             15
-run		100

bench/FERMI/in.lj

@@ -1,22 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-run		$t

bench/FERMI/in.lj.titan

@@ -1,35 +0,0 @@
-# 3d Lennard-Jones melt
-
-newton          off
-package         gpu force/neigh 0 0 1
-processors      * * * grid numa
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut/gpu 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-run             15
-run		100

bench/FERMI/in.rhodo

@@ -1,30 +0,0 @@
-# Rhodopsin model
-
-units           real  
-neigh_modify    delay 5 every 1   
-
-atom_style      full  
-atom_modify	map hash
-bond_style      harmonic 
-angle_style     charmm 
-dihedral_style  charmm 
-improper_style  harmonic 
-pair_style      lj/charmm/coul/long 8.0 10.0 
-pair_modify     mix arithmetic 
-kspace_style    pppm 1e-4 
-
-read_data       data.rhodo
-
-replicate	$x $y $z
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-fix             2 all npt temp 300.0 300.0 100.0 &
-		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
- 
-thermo          50
-thermo_style    multi 
-timestep        2.0
-
-run		$t

bench/FERMI/in.rhodo.scaled.titan

@@ -1,39 +0,0 @@
-# Rhodopsin model
-
-newton          off
-package         gpu force/neigh 0 0 1
-processors      * * * grid numa
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-units           real  
-neigh_modify    delay 5 every 1   
-
-atom_style      full  
-atom_modify	map hash
-bond_style      harmonic 
-angle_style     charmm 
-dihedral_style  charmm 
-improper_style  harmonic 
-pair_style      lj/charmm/coul/long/gpu 8.0 ${cutoff}
-pair_modify     mix arithmetic 
-kspace_style    pppm/gpu 1e-4 
-
-read_data       data.rhodo
-
-replicate	$x $y $z
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-fix             2 all npt temp 300.0 300.0 100.0 &
-		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
- 
-thermo          50
-# thermo_style    multi 
-timestep        2.0
-
-run             15
-run		100

bench/FERMI/in.rhodo.split.titan

@@ -1,42 +0,0 @@
-# Rhodopsin model
-
-newton          off
-package         gpu force/neigh 0 0 1
-partition	yes 1 processors * * * grid twolevel ${grid} * * * &
-		part 1 2 multiple
-partition	yes 2 processors * * * part 1 2 multiple
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-units           real  
-neigh_modify    delay 5 every 1   
-
-atom_style      full  
-atom_modify	map hash
-bond_style      harmonic 
-angle_style     charmm 
-dihedral_style  charmm 
-improper_style  harmonic 
-pair_style      lj/charmm/coul/long/gpu 8.0 ${cutoff}
-pair_modify     mix arithmetic 
-kspace_style    pppm/gpu 1e-4 
-
-read_data       data.rhodo
-
-replicate	$x $y $z
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-fix             2 all npt temp 300.0 300.0 100.0 &
-		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
- 
-thermo          50
-# thermo_style    multi 
-timestep        2.0
-
-run_style       verlet/split
-run             15
-run		100

bench/KEPLER/Makefile.cpu

@@ -1,108 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.cuda

@@ -1,108 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.gpu

@@ -1,108 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.gpu.double

@@ -1,50 +0,0 @@
-# /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
-#     - Change CUDA_ARCH for your GPU
-# ------------------------------------------------------------------------- */
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.standard
-
-CUDA_HOME = /home/projects/cuda/6.0.37
-NVCC = nvcc
-
-# Kepler CUDA
-CUDA_ARCH = -arch=sm_35
-# Tesla CUDA
-#CUDA_ARCH = -arch=sm_21
-# newer CUDA
-#CUDA_ARCH = -arch=sm_13
-# older CUDA
-#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE
-
-# this setting should match LAMMPS Makefile
-# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
-
-LMP_INC = -DLAMMPS_SMALLBIG
-
-# precision for GPU calculations
-# -D_SINGLE_SINGLE  # Single precision for all calculations
-# -D_DOUBLE_DOUBLE  # Double precision for all calculations
-# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
-
-CUDA_PRECISION = -D_DOUBLE_DOUBLE
-
-CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
-
-CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
-CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
-
-BIN_DIR = ./
-OBJ_DIR = ./
-LIB_DIR = ./
-AR = ar
-BSH = /bin/sh
-
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
-
-include Nvidia.makefile
-

bench/KEPLER/Makefile.gpu.mixed

@@ -1,50 +0,0 @@
-# /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
-#     - Change CUDA_ARCH for your GPU
-# ------------------------------------------------------------------------- */
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.standard
-
-CUDA_HOME = /home/projects/cuda/6.0.37
-NVCC = nvcc
-
-# Kepler CUDA
-CUDA_ARCH = -arch=sm_35
-# Tesla CUDA
-#CUDA_ARCH = -arch=sm_21
-# newer CUDA
-#CUDA_ARCH = -arch=sm_13
-# older CUDA
-#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE
-
-# this setting should match LAMMPS Makefile
-# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
-
-LMP_INC = -DLAMMPS_SMALLBIG
-
-# precision for GPU calculations
-# -D_SINGLE_SINGLE  # Single precision for all calculations
-# -D_DOUBLE_DOUBLE  # Double precision for all calculations
-# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
-
-CUDA_PRECISION = -D_SINGLE_DOUBLE
-
-CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
-
-CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
-CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
-
-BIN_DIR = ./
-OBJ_DIR = ./
-LIB_DIR = ./
-AR = ar
-BSH = /bin/sh
-
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
-
-include Nvidia.makefile
-

bench/KEPLER/Makefile.gpu.single

@@ -1,50 +0,0 @@
-# /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
-#     - Change CUDA_ARCH for your GPU
-# ------------------------------------------------------------------------- */
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.standard
-
-CUDA_HOME = /home/projects/cuda/6.0.37
-NVCC = nvcc
-
-# Kepler CUDA
-CUDA_ARCH = -arch=sm_35
-# Tesla CUDA
-#CUDA_ARCH = -arch=sm_21
-# newer CUDA
-#CUDA_ARCH = -arch=sm_13
-# older CUDA
-#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE
-
-# this setting should match LAMMPS Makefile
-# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
-
-LMP_INC = -DLAMMPS_SMALLBIG
-
-# precision for GPU calculations
-# -D_SINGLE_SINGLE  # Single precision for all calculations
-# -D_DOUBLE_DOUBLE  # Double precision for all calculations
-# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
-
-CUDA_PRECISION = -D_SINGLE_SINGLE
-
-CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
-
-CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
-CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
-
-BIN_DIR = ./
-OBJ_DIR = ./
-LIB_DIR = ./
-AR = ar
-BSH = /bin/sh
-
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
-
-include Nvidia.makefile
-

bench/KEPLER/Makefile.intel.cpu

@@ -1,109 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O3 -openmp -DLAMMPS_MEMALIGN=64 -no-offload \
-                -xHost -fno-alias -ansi-alias -restrict -override-limits
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O -openmp
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_JPEG
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.kokkos.cuda

@@ -1,113 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		nvcc
-CCFLAGS =	-O3 -arch=sm_35
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		mpicxx
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-OMP = yes
-CUDA = yes
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-%.o:%.cu
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.kokkos.omp

@@ -1,110 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-OMP = yes
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.omp

@@ -1,108 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O3 -openmp -restrict -ansi-alias
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O -openmp
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/Makefile.opt

@@ -1,108 +0,0 @@
-# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		icc
-CCFLAGS =	-O -restrict
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		icc
-LINKFLAGS =	-O
-LIB =           -lstdc++
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings, OPTIONAL
-# see possible settings in doc/Section_start.html#2_2 (step 4)
-
-LMP_INC =
-
-# MPI library, REQUIRED
-# see discussion in doc/Section_start.html#2_2 (step 5)
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/
-MPI_PATH =      -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib
-MPI_LIB =	-lmpi
-
-# FFT library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 6)
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =
-FFT_PATH = 
-FFT_LIB =
-
-# JPEG and/or PNG library, OPTIONAL
-# see discussion in doc/Section_start.html#2_2 (step 7)
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# no need to edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-# Individual dependencies
-
-DEPENDS = $(OBJ:.o=.d)
-sinclude $(DEPENDS)

bench/KEPLER/README

@@ -1,68 +0,0 @@
-These are build and input and run scripts used to run the LJ benchmark
-in the top-level bench directory using all the various accelerator
-packages currently available in LAMMPS.  The results of running these
-benchmarks on a GPU cluster with Kepler GPUs are shown on the "GPU
-(Kepler)" section of the Benchmark page of the LAMMPS WWW site:
-lammps.sandia.gov/bench.
-
-The specifics of the benchmark machine are as follows:
-
-It is a small GPU cluster at Sandia National Labs called "shannon". It
-has 32 nodes, each with two 8-core Sandy Bridge Xeon CPUs (E5-2670,
-2.6GHz, HT deactivated), for a total of 512 cores.  Twenty-four of the
-nodes have two NVIDIA Kepler GPUs (K20x, 2688 732 MHz cores).  LAMMPS
-was compiled with the Intel icc compiler, using module
-openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37.
-
-------------------------------------------------------------------------
-
-You can, of course, build LAMMPS yourself with any of the accelerator
-packages installed for your platform.
-
-The build.py script will build LAMMPS for the various accelerlator
-packages using the Makefile.* files in this dir, which you can edit if
-necessary for your platform.  You must set the "lmpdir" variable at
-the top of build.py to the home directory of LAMMPS as installed on
-your system.  Note that the build.py script hardcodes the arch setting
-for the USER-CUDA package, which should be matched to the GPUs on your
-system, e.g. sm_35 for Kepler GPUs.  For the GPU package, this setting
-is in the Makefile.gpu.* files, as is the CUDA_HOME variable which
-should point to where NVIDIA Cuda software is installed on your
-system.
-
-Once the Makefiles are in place, then typing, for example,
-
-python build.py cpu gpu
-
-will build executables for the CPU (no accelerators), and 3 variants
-(double, mixed, single precision) of the GPU package.  See the list of
-possible targets at the top of the build.py script.
-
-Note that the build.py script will un-install all packages in your
-LAMMPS directory, then only install the ones needed for the benchmark.
-The Makefile.* files in this dir are copied into lammps/src/MAKE, as a
-dummy Makefile.foo, so they will not conflict with makefiles that may
-already be there.  The build.py script also builds the auxiliary GPU
-and USER-CUDA library as needed.
-
-LAMMPS executables that are generated by build.py are copied into this
-directory when the script finishes each build.
-
-------------------------------------------------------------------------
-
-The in.* files can be run with any of the accelerator packages,
-if you specify the appropriate command-line switches.  These
-include switches to set the problem size and number of timesteps
-to run.
-
-The run*.sh scripts have sample mpirun commands for running the input
-scripts on a single node or on multiple nodes for the strong and weak
-scaling results shown on the benchmark web page.  These scripts are
-provided for illustration purposes, to show what command-line
-arguments are used with each accelerator package.
-
-Note that we generate these run scripts, either for interactive or
-batch submission, via Python scripts which often produces a long list
-of runs to exercise a combination of options.  To perform a quick
-benchmark calculation on your platform, you will typically only want
-to run a few commands out of any of the run*.sh scripts.

bench/KEPLER/build.py

@@ -1,187 +0,0 @@
-#!/usr/local/bin/python
-
-# Syntax: build.py target1 target2 ...
-#         targets:
-#         cpu, opt, omp,
-#         gpu/double, gpu/mixed, gpu/single,
-#         cuda/double, cuda/mixed, cuda/single,
-#         intel/cpu, intel/phi,
-#         kokkos/omp, kokkos/phi, kokkos/cuda
-#         gpu = gpu/double + gpu/mixed + gpu/single
-#         cuda = cuda/double + cuda/mixed + cuda/single
-#         intel = intel/cpu + intel/phi
-#         kokkos = kokkos/omp + kokkos/phi + kokkos/cuda
-#         all = cpu + opt + omp + gpu + cuda + intel + kokkos
-
-# create exectuables for different packages
-# MUST set lmpdir to path of LAMMPS home directory
-
-import sys,commands,os
-
-lmpdir = "~/lammps"
-
-# build LAMMPS
-# copy makefile into src/MAKE as Makefile.foo, then remove it
-
-def build_lammps(makefile,pkg):
-  print "Building LAMMPS with %s and %s packages ..." % (makefile,pkg)
-  commands.getoutput("cp %s %s/src/MAKE/Makefile.foo" % (makefile,lmpdir))
-  cwd = os.getcwd()
-  os.chdir(os.path.expanduser(lmpdir + "/src"))
-  str = "make clean-foo"
-  txt = commands.getoutput(str)
-  str = "make no-all"
-  txt = commands.getoutput(str)
-  for package in pkg:
-    str = "make yes-%s" % package
-    txt = commands.getoutput(str)
-    print txt
-  str = "make -j 16 foo"
-  txt = commands.getoutput(str)
-  os.remove("MAKE/Makefile.foo")
-  os.chdir(cwd)
-
-# build GPU library in LAMMPS
-# copy makefile into lib/gpu as Makefile.foo, then remove it
-  
-def build_gpu(makefile):
-  print "Building GPU lib with %s ..." % makefile
-  commands.getoutput("cp %s %s/lib/gpu/Makefile.foo" % (makefile,lmpdir))
-  cwd = os.getcwd()
-  os.chdir(os.path.expanduser(lmpdir + "/lib/gpu"))
-  str = "make -f Makefile.foo clean"
-  txt = commands.getoutput(str)
-  str = "make -j 16 -f Makefile.foo"
-  txt = commands.getoutput(str)
-  os.remove("Makefile.foo")
-  os.chdir(cwd)
-
-# build CUDA library in LAMMPS
-# set precision and arch explicitly as options to make in lib/cuda
-  
-def build_cuda(precision,arch):
-  print "Building USER-CUDA lib with %s and arch sm_%d ..." % (precision,arch)
-  cwd = os.getcwd()
-  os.chdir(os.path.expanduser(lmpdir + "/lib/cuda"))
-  str = "make clean"
-  txt = commands.getoutput(str)
-  if precision == "double": pflag = 2
-  elif precision == "mixed": pflag = 4
-  elif precision == "single": pflag = 1
-  str = "make -j 16 precision=%d arch=%s" % (pflag,arch)
-  txt = commands.getoutput(str)
-
-  os.chdir(cwd)
-
-# main program
-# convert target keywords into target flags
-
-  cpu = opt = omp = 0
-gpu = gpu_double = gpu_mixed = gpu_single = 0
-cuda = cuda_double = cuda_mixed = cuda_single = 0
-intel = intel_cpu = intel_phi = 0
-kokkos = kokkos_omp = kokkos_phi = kokkos_cuda = 0
-  
-targets = sys.argv[1:]
-for target in targets:
-  if target == "cpu": cpu = 1
-  elif target == "opt": opt = 1
-  elif target == "omp": omp = 1
-  elif target == "gpu/double": gpu_double = 1
-  elif target == "gpu/mixed": gpu_mixed = 1
-  elif target == "gpu/single": gpu_single = 1
-  elif target == "gpu": gpu = 1
-  elif target == "cuda/double": cuda_double = 1
-  elif target == "cuda/mixed": cuda_mixed = 1
-  elif target == "cuda/single": cuda_single = 1
-  elif target == "cuda": cuda = 1
-  elif target == "intel/cpu": intel_cpu = 1
-  elif target == "intel/phi": intel_phi = 1
-  elif target == "intel": intel = 1
-  elif target == "kokkos/omp": kokkos_omp = 1
-  elif target == "kokkos/phi": kokkos_phi = 1
-  elif target == "kokkos/cuda": kokkos_cuda = 1
-  elif target == "kokkos": kokkos = 1
-  elif target == "all": cpu = omp = gpu = cuda = intel = kokkos = 1
-  else: print "Target",target,"is unknown"
-
-if gpu: gpu_double = gpu_mixed = gpu_single = 1
-if cuda: cuda_double = cuda_mixed = cuda_single = 1
-if intel: intel_cpu = intel_phi = 1
-if kokkos: kokkos_omp = kokkos_phi = kokkos_cuda = 1
-
-# CPU
-
-if cpu:
-  build_lammps(makefile = "Makefile.cpu", pkg = [])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_cpu" % lmpdir)
-
-# OPT
-
-if opt:
-  build_lammps(makefile = "Makefile.opt", pkg = ["opt"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_opt" % lmpdir)
-
-# OMP
-
-if omp:
-  build_lammps(makefile = "Makefile.omp", pkg = ["user-omp"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_omp" % lmpdir)
-
-# GPU, 3 precisions
-
-if gpu_double:
-  build_gpu(makefile = "Makefile.gpu.double")
-  build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_double" % lmpdir)
-
-if gpu_mixed:
-  build_gpu(makefile = "Makefile.gpu.mixed")
-  build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_mixed" % lmpdir)
-
-if gpu_single:
-  build_gpu(makefile = "Makefile.gpu.single")
-  build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_single" % lmpdir)
-
-# CUDA, 3 precisions
-
-if cuda_double:
-  build_cuda(precision = "double", arch = 35)
-  build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_double" % lmpdir)
-
-if cuda_mixed:
-  build_cuda(precision = "mixed", arch = 35)
-  build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_mixed" % lmpdir)
-
-if cuda_single:
-  build_cuda(precision = "single", arch = 35)
-  build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_single" % lmpdir)
-
-# INTEL, CPU and Phi
-
-if intel_cpu:
-  build_lammps(makefile = "Makefile.intel.cpu", pkg = ["user-intel"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_intel_cpu" % lmpdir)
-
-if intel_phi:
-  build_lammps(makefile = "Makefile.intel.phi", pkg = ["user-intel","user-omp"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_intel_phi" % lmpdir)
-
-# KOKKOS, all variants
-
-if kokkos_omp:
-  build_lammps(makefile = "Makefile.kokkos.omp", pkg = ["kokkos"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_omp" % lmpdir)
-
-if kokkos_phi:
-  build_lammps(makefile = "Makefile.kokkos.phi", pkg = ["kokkos"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_phi" % lmpdir)
-
-if kokkos_cuda:
-  build_lammps(makefile = "Makefile.kokkos.cuda", pkg = ["kokkos"])
-  print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_cuda" % lmpdir)

bench/KEPLER/in.lj

@@ -1,22 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-run		$t

bench/KEPLER/run_cpu.sh

@@ -1,29 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.1
-
-mpirun -np 2 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.2
-
-mpirun -np 4 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.4
-
-mpirun -np 6 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.6
-
-mpirun -np 8 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.8
-
-mpirun -np 10 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.10
-
-mpirun -np 12 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.12
-
-mpirun -np 14 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.14
-
-mpirun -np 16 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cpu.128K.16

bench/KEPLER/run_cuda.sh

@@ -1,20 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -N 1 lmp_cuda_double -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.double.128K.1
-
-mpirun -N 2 lmp_cuda_double -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.double.128K.2
-
-mpirun -N 1 lmp_cuda_mixed -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.mixed.128K.1
-
-mpirun -N 2 lmp_cuda_mixed -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.mixed.128K.2
-
-mpirun -N 1 lmp_cuda_single -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.single.128K.1
-
-mpirun -N 2 lmp_cuda_single -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.cuda.single.128K.2

bench/KEPLER/run_gpu.sh

@@ -1,155 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.1.1
-
-mpirun -np 2 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.2.1
-
-mpirun -np 2 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.2.2
-
-mpirun -np 4 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.4.1
-
-mpirun -np 4 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.4.2
-
-mpirun -np 6 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.6.1
-
-mpirun -np 6 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.6.2
-
-mpirun -np 8 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.8.1
-
-mpirun -np 8 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.8.2
-
-mpirun -np 10 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.10.1
-
-mpirun -np 10 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.10.2
-
-mpirun -np 12 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.12.1
-
-mpirun -np 12 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.12.2
-
-mpirun -np 14 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.14.1
-
-mpirun -np 14 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.14.2
-
-mpirun -np 16 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.16.1
-
-mpirun -np 16 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.single.128K.16.2
-
-mpirun -np 1 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.1.1
-
-mpirun -np 2 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.2.1
-
-mpirun -np 2 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.2.2
-
-mpirun -np 4 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.4.1
-
-mpirun -np 4 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.4.2
-
-mpirun -np 6 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.6.1
-
-mpirun -np 6 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.6.2
-
-mpirun -np 8 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.8.1
-
-mpirun -np 8 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.8.2
-
-mpirun -np 10 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.10.1
-
-mpirun -np 10 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.10.2
-
-mpirun -np 12 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.12.1
-
-mpirun -np 12 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.12.2
-
-mpirun -np 14 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.14.1
-
-mpirun -np 14 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.14.2
-
-mpirun -np 16 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.16.1
-
-mpirun -np 16 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.mixed.128K.16.2
-
-mpirun -np 1 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.1.1
-
-mpirun -np 2 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.2.1
-
-mpirun -np 2 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.2.2
-
-mpirun -np 4 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.4.1
-
-mpirun -np 4 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.4.2
-
-mpirun -np 6 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.6.1
-
-mpirun -np 6 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.6.2
-
-mpirun -np 8 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.8.1
-
-mpirun -np 8 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.8.2
-
-mpirun -np 10 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.10.1
-
-mpirun -np 10 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.10.2
-
-mpirun -np 12 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.12.1
-
-mpirun -np 12 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.12.2
-
-mpirun -np 14 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.14.1
-
-mpirun -np 14 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.14.2
-
-mpirun -np 16 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.16.1
-
-mpirun -np 16 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.gpu.double.128K.16.2

bench/KEPLER/run_intel_cpu.sh

@@ -1,83 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.1
-
-mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.2
-
-mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.4
-
-mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.6
-
-mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.8
-
-mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.10
-
-mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.12
-
-mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.14
-
-mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.16
-
-mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.1
-
-mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.2
-
-mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.4
-
-mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.6
-
-mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.8
-
-mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.10
-
-mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.12
-
-mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.14
-
-mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.16
-
-mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.1
-
-mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.2
-
-mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.4
-
-mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.6
-
-mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.8
-
-mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.10
-
-mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.12
-
-mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.14
-
-mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.16

bench/KEPLER/run_kokkos_cuda.sh

@@ -1,74 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 1 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.1
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 2 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.2
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 3 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.3
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 4 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.4
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 5 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.5
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 6 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.6
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 7 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.7
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 8 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.8
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 9 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.9
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 10 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.10
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 11 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.11
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 12 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.12
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 13 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.13
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 14 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.14
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 15 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.15
-
-mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 16 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.16
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.1
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 2 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.2
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 3 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.3
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 4 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.4
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 5 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.5
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 6 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.6
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 7 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.7
-
-mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 8 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.8

bench/KEPLER/run_kokkos_omp.sh

@@ -1,17 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 16 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.omp.128K.1.16
-
-mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 8 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.omp.128K.2.8
-
-mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 4 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.omp.128K.4.4
-
-mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 2 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.omp.128K.8.2
-
-mpirun -np half -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos neigh half newton on comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.kokkos.omp.128K.16.1

bench/KEPLER/run_omp.sh

@@ -1,17 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_omp -sf omp -pk omp 16 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.omp.128K.1.16
-
-mpirun -np 2 lmp_omp -sf omp -pk omp 8 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.omp.128K.2.8
-
-mpirun -np 4 lmp_omp -sf omp -pk omp 4 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.omp.128K.4.4
-
-mpirun -np 8 lmp_omp -sf omp -pk omp 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.omp.128K.8.2
-
-mpirun -np 16 lmp_omp -sf omp -pk omp 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.omp.128K.16.1

bench/KEPLER/run_opt.sh

@@ -1,29 +0,0 @@
-#!/bin/bash
-#SBATCH -N 1 --time=12:00:00
-
-mpirun -np 1 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.1
-
-mpirun -np 2 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.2
-
-mpirun -np 4 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.4
-
-mpirun -np 6 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.6
-
-mpirun -np 8 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.8
-
-mpirun -np 10 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.10
-
-mpirun -np 12 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.12
-
-mpirun -np 14 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.14
-
-mpirun -np 16 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj
-mv log.lammps log.10Sep14.lj.opt.128K.16

bench/KEPLER/run_strong.sh

@@ -1,20 +0,0 @@
-#!/bin/bash
-#SBATCH -N 16 --time=12:00:00
-
-mpirun -npernode 16 lmp_cpu -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.cpu.2048K.16.16
-
-mpirun -npernode 16 lmp_omp -sf omp -pk omp 1 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.omp.2048K.16.1.16
-
-mpirun -npernode 2 lmp_cuda -c on -sf cuda -pk cuda 2 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.cuda.2048K.2.16
-
-mpirun -npernode 14 lmp_gpu -sf gpu -pk gpu 2 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.gpu.2048K.2.14.16
-
-mpirun -npernode 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos comm device -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.kokkos.cuda.2048K.2.1.16
-
-mpirun -np 256 -bind-to core -map-by core -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos comm device -v x 64 -v y 64 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.kokkos.omp.2048K.16.1.16

bench/KEPLER/run_weak.sh

@@ -1,20 +0,0 @@
-#!/bin/bash
-#SBATCH -N 16 --time=12:00:00
-
-mpirun -npernode 16 lmp_cpu -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.cpu.512K.16.16
-
-mpirun -npernode 16 lmp_omp -sf omp -pk omp 1 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.omp.512K.16.1.16
-
-mpirun -npernode 2 lmp_cuda -c on -sf cuda -pk cuda 2 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.cuda.512K.2.16
-
-mpirun -npernode 14 lmp_gpu -sf gpu -pk gpu 2 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.gpu.512K.2.14.16
-
-mpirun -npernode 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos comm device -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.kokkos.cuda.512K.2.1.16
-
-mpirun -np 256 -bind-to core -map-by core -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos comm device -v x 128 -v y 128 -v z 128 -v t 100 < in.lj
-mv log.lammps log.28Jun14.lj.kokkos.omp.512K.16.1.16

bench/POTENTIALS/CH.rebo

@@ -0,0 +1 @@
+../../potentials/CH.rebo

bench/POTENTIALS/Ni.meam

@@ -1,2 +0,0 @@
-rc = 4.0
-delr = 0.1

bench/POTENTIALS/Ni.meam

@@ -0,0 +1 @@
+../../potentials/Ni.meam

bench/POTENTIALS/Si.sw

@@ -1,17 +0,0 @@
-# Stillinger-Weber parameters for various elements and mixtures
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# these entries are in LAMMPS "metal" units:
-#   epsilon = eV; sigma = Angstroms
-#   other quantities are unitless
-
-# format of a single entry (one or more lines):
-#   element 1, element 2, element 3, 
-#   epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
-
-# Here are the original parameters in metal units, for Silicon from:
-#
-# Stillinger and Weber,  Phys. Rev. B, v. 31, p. 5262, (1985)
-#
-
-Si Si Si 2.1683  2.0951  1.80  21.0  1.20  -0.333333333333
-         7.049556277  0.6022245584  4.0  0.0 0.0

bench/POTENTIALS/Si.sw

@@ -0,0 +1 @@
+../../potentials/Si.sw

bench/POTENTIALS/Si.tersoff

@@ -1,16 +0,0 @@
-# Tersoff parameters for various elements and mixtures
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# these entries are in LAMMPS "metal" units:
-#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
-#   other quantities are unitless
-
-# This is the Si parameterization from a particular Tersoff paper:
-# J. Tersoff, PRB, 37, 6991 (1988) 
-# See the SiCGe.tersoff file for different Si variants.
-
-# format of a single entry (one or more lines):
-#   element 1, element 2, element 3, 
-#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
-
-Si  Si   Si  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
-             0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7

bench/POTENTIALS/Si.tersoff

@@ -0,0 +1 @@
+../../potentials/Si.tersoff

bench/POTENTIALS/in.meam

@@ -1,24 +0,0 @@
-# bulk Ni in MEAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-create_atoms	1 box
-
-pair_style	meam
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		100

bench/POTENTIALS/in.reax

@@ -1,22 +0,0 @@
-# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
-
-units		real
-atom_style	charge
-
-read_data	data.reax
-
-#replicate	7 8 10
-replicate	7 8 5
-
-velocity	all create 300.0 9999
-
-pair_style	reax
-pair_coeff      * * ffield.reax 1 2 3 4
-
-timestep	0.1
-fix		2 all nve 
-
-thermo		10
-thermo_style	custom step temp ke pe pxx pyy pzz etotal
-
-run		100

bench/POTENTIALS/in.rebo

@@ -11,7 +11,7 @@ neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    rebo
-pair_coeff	    * * CH.airebo C H
+pair_coeff	    * * CH.rebo C H
 
 velocity	    all create 300.0 761341
 

bench/POTENTIALS/library.meam

@@ -1,162 +0,0 @@
-# meam data from vax files fcc,bcc,dia    11/4/92
-# elt        lat     z       ielement     atwt
-# alpha      b0      b1      b2           b3    alat    esub    asub
-# t0         t1              t2           t3            rozero  ibar
-
-'Sn5'       'dia'   4.      50           118.
-5.09        5.00   16.0    04.0          5.0  6.483   3.14     1.00
-1.0         2.00            5.756        -0.30         1.      0
-'Sn'        'dia'   4.      50           118.
-5.09        5.42    8.0     5.0          6.0  6.483   3.14     1.12
-1.0         3.0             5.707        +0.30         1.      0
-'Cu'        'fcc'   12.     29           63.54
-5.10570729  3.634   2.20    6            2.20  3.62    3.54    1.07
-1.0         3.13803254      2.49438711   2.95269237    1.      0
-'Ag'        'fcc'   12.     47           107.870
-5.89222008  4.456   2.20    6            2.20  4.08    2.85    1.06
-1.0         5.54097609      2.45015783   1.28843988    1.      0
-'Au'        'fcc'   12.     79           196.967
-6.34090112  5.449   2.20    6            2.20  4.07    3.93    1.04
-1.0         1.58956328      1.50776392   2.60609758    1.      0
-'Ni1'        'fcc'   12.     28           58.71
-4.99        2.45    2.20    6            2.20  3.52    4.45    1.10
-1.0         3.57            1.60         3.70           1.0    0
-'Ni2'        'fcc'   12.     28           58.71
-4.99        2.45    2.20    6            2.20  3.52    4.45    1.10
-1.0         3.57            1.60         3.70           1.0    3
-'Ni3'        'fcc'   12.     28           58.71
-4.99        2.45    1.50    6            1.50  3.52    4.45    1.10
-1.0         3.57            1.60         3.70           1.0    3
-'Ni4'        'fcc'   12.     28           58.71
-4.99        2.45    1.50    6            1.50  3.52    4.45    1.10
-1.0         3.57            1.60         3.70           1.0    0
-'Ni'        'fcc'   12.     28           58.71
-4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         1.692           4.987        3.683          1.0    1 
-'Nix'        'fcc'   12.     28           58.71
-4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         0.00            0.000        3.683          1.0    1 
-'Ni'        'fcc'   12.     28           58.71
-4.99        3.25    0.80    4            1.50  3.52    4.45    1.07
-1.0         -4.052          13.14        3.786		1.0    1
-'Pd'        'fcc'   12.     46           106.4
-6.43230473  4.975   2.20    6            2.20  3.89    3.91    1.01
-1.0         2.33573516      1.38343023   4.47989049    1.      0
-'Pt'        'fcc'   12.     78           195.09
-6.44221724  4.673   2.20    6            2.20  3.92    5.77    1.04
-1.0         2.73335406      -1.3759593   3.29322278    1.      0
-'Al'        'fcc'   12.     13           26.9815
-4.61        2.21    2.20    6.0          2.20  4.05    3.58    1.07
-1.0         -1.78           -2.21        8.01          0.6     0
-'Al'        'fcc'   12.     13           26.9815
-4.69        1.56    4.00    5.5          0.60  4.05    3.36    1.09
-1.0         -0.251          -3.450       8.298         0.6     1
-'Al'        'fcc'   12.     13           26.9815
-4.69	    1.58    1.00    6.0          0.60  4.05    3.36    1.09
-1.0         -0.808          -2.614       8.298         0.6     1
-'Pb'        'fcc'   12.     82           207.19
-6.0564428   5.306   2.20    6            2.20  4.95    2.04    1.01
-1.0         2.74022352      3.06323991   1.2           1.      0
-'Rh'        'fcc'   12.     45           102.905
-6.0045385   1.131   1.00    2            1.00  3.8     5.75    1.05
-1.0         2.9900          4.60231784   4.8           1.      0
-'Ir'        'fcc'   12.     77           192.2
-6.52315787  1.13    1.00    2            1.00  3.84    6.93    1.05
-1.0         1.50000         8.09942666   4.8           1.      0
-'Li'        'bcc'   8.      3            6.939
-2.97244804  1.425   1.00    1.00169907   1.00  3.509   1.65    0.87
-1.0         0.26395017      0.44431129   -0.2          1.      0 
-'Na'        'bcc'   8.      11           22.9898
-3.64280541  2.313   1.00    1.00173951   1.00  4.291   1.13    0.9
-1.0         3.55398839      0.68807569   -0.2          1.      0
-'K'         'bcc'   8.      19           39.102
-3.90128376  2.687   1.00    1.00186667   1.00  5.344   0.94    0.92
-1.0         5.09756981      0.69413264   -0.2          1.      0
-'V'         'bcc'   8.      23           50.942
-4.83265262  4.113   1.00    1.00095022   1.00  3.04    5.3     1
-1.0         4.20161301      4.09946561   -1            1.      0
-'Nb'        'bcc'   8.      41           92.906
-4.79306197  4.374   1.00    1.00101441   1.00  3.301   7.47    1
-1.0         3.75762849      3.82514598   -1            1.      0
-'Ta'        'bcc'   8.      73           180.948
-4.89528669  3.709   1.00    1.00099783   1.00  3.303   8.09    0.99
-1.0         6.08617812      3.35255804   -2.9          1.      0
-'Cr'        'bcc'   8.      24           51.996
-5.12169218  3.224   1.00    1.00048646   1.00  2.885   4.1     0.94
-1.0         -0.207535       12.2600006   -1.9          1.      0
-'Mo'        'bcc'   8.      42           95.94
-5.84872871  4.481   1.00    1.00065204   1.00  3.15    6.81    0.99
-1.0         3.47727181      9.48582009   -2.9          1.      0
-'W'         'bcc'   8.      74           183.85
-5.62777409  3.978   1.00    1.00065894   1.00  3.165   8.66    0.98
-1.0         3.16353338      8.24586928   -2.7          1.      0
-'WL'	    'bcc'   8	    74	         183.85
-5.6831	    6.54    1	    1	         1     3.1639  8.66    0.4
-1	    -0.6	    0.3	         -8.7	       1       3
-'Fe'        'bcc'   8.      26           55.847
-5.07292627  2.935   1.00    1.00080073   1.00  2.866   4.29    0.89
-1.0         5.13579244      4.12042448   -2.7          1.      0
-'Si'        'dia'   4.      14           28.086
-4.87        4.8     4.8     4.8          4.8   5.431   4.63    1.
-1.0         3.30            5.105        -0.80         1.      1
-'Si97'        'dia'   4.      14           28.086
-4.87        4.4     5.5     5.5          5.5   5.431   4.63    1.
-1.0         3.13            4.47         -1.80         2.05    0
-'Si92'        'dia'   4.      14           28.086
-4.87        4.4     5.5     5.5          5.5   5.431   4.63    1.
-1.0         3.13            4.47        -1.80          2.35    0
-'Six'	    'dia'   4	    14	         28.086
-4.87	    4.4	    5.5	    5.5	         5.5   5.431   4.63    1.0
-1.0	    2.05            4.47         -1.8	       2.05     0
-'Sixb'	    'dia'   4	    14	         28.086
-4.87	    4.4	    5.5	    5.5	         5.5   5.431   4.63    1.0
-1.0	    2.05            4.47         -1.8	       2.5     0
-'Mg'       'hcp'   12.      12           24.305
-5.45        2.70    0.0     0.35         3.0   3.20    1.55    1.11
-1.0         8.00            04.1         -02.0         1.0     0
-'C'         'dia'   4.      6            12.0111
-4.38        4.10    4.200   5.00         3.00  3.567   7.37    1.000
-1.0         5.0             9.34         -1.00         2.25    1
-'C'         'dia'   4.      6            12.0111
-4.38        5.20    3.87    4.00         4.50  3.567   7.37    1.278
-1.0         15.             2.09         -6.00         2.5     1
-'C'         'dia'   4.      6            12.0111
-4.38        4.50    4.00    3.50         4.80  3.567   7.37    1.00
-1.0         10.5            1.54         -8.75         3.2     1 
-'C'         'dia'   4.      6            12.0111
-4.38        3.30    2.80    1.50         3.20  3.567   7.37    1.00 
-1.0         10.3            1.54         -8.80         2.5     1 
-'C'         'dia'   4.      6            12.0111
-4.38        4.60    3.45    4.00         4.20  3.567   7.37    1.061
-1.0         15.0            1.74         -8.00         2.5     1
-'C'         'dia'   4.      6            12.0111
-4.38        4.50    4.00    3.50         4.80  3.567   7.37    1.00
-1.0         10.5            1.54         -8.75         3.2     1
-'h'         'dim'   1.      1            1.0079
-2.96        2.70    3.5     3.4          3.4   0.74    2.235   2.27
-1.0         0.19            0.00         0.00          20.00    0
-'h'         'dim'   1.      1            1.0079
-2.96        2.00    4.0     4.0          0.0   0.74    2.235   1.00
-1.0         -0.60           -0.80        -0.0          01.0    1
-'H'         'dim'   1.      1            1.0079
-2.96        2.96    3.0     3.0          3.0   0.74    2.235   2.50
-1.0         0.20            -0.10        0.0           0.5     0
-'H'         'dim'   1.      1            1.0079
-2.96        2.0     3.0     4.0          0.0   0.74    2.225   1.00
-1.0         -0.5            -1.00        0.0           0.15    1
-'H'         'dim'   1.      1            1.0079
-2.96        2.00    2.0     2.0          2.0   0.74    2.235   1.00
-1.0         -0.60           -0.80        -0.0          01.0    2
-'Hni'       'dim'   1.      1            1.0079
-2.96        2.96    3.0     3.0          3.0   0.74    2.235   2.50
-1.0         0.2             -0.1         0.0           0.5     0
-'Hni'         'dim'   1.      1            1.0079
-2.96        2.96    3.0     2.0          3.0   0.74    2.235   36.4
-1.0         0.2             6.0         0.0           22.8     0
-'Vac'       'fcc'   12.     1            1.
-0           0       0.0     0            0.0   1E+08   0       1  
-0           0               0             0             1.     0
-'zz'        'zzz'   99.     1            1.
-0           0       0.0     0            0.0    0.     0.     0.
-0           0               0             0             1.     0
-                                 

bench/POTENTIALS/library.meam

@@ -0,0 +1 @@
+../../potentials/library.meam

bench/POTENTIALS/log.16Mar18.adp.1

@@ -1,75 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in ADP
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00184107 secs
-
-pair_style	adp
-pair_coeff	* * Ni.adp Ni
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.168
-  ghost atom cutoff = 6.168
-  binsize = 3.084, bins = 23 23 23
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair adp, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 27.56 | 27.56 | 27.56 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09    20259.105 
-     100    793.05485   -139023.13            0    -135742.9    32175.694 
-Loop time of 11.9854 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.604 ns/day, 6.659 hours/ns, 8.344 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.447     | 11.447     | 11.447     |   0.0 | 95.51
-Neigh   | 0.48465    | 0.48465    | 0.48465    |   0.0 |  4.04
-Comm    | 0.019317   | 0.019317   | 0.019317   |   0.0 |  0.16
-Output  | 0.00011063 | 0.00011063 | 0.00011063 |   0.0 |  0.00
-Modify  | 0.025319   | 0.025319   | 0.025319   |   0.0 |  0.21
-Other   |            | 0.009125   |            |       |  0.08
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1337035
-Ave neighs/atom = 41.7823
-Neighbor list builds = 13
-Dangerous builds = 0
-
-Total wall time: 0:00:12

bench/POTENTIALS/log.16Mar18.adp.4

@@ -1,75 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in ADP
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.000586033 secs
-
-pair_style	adp
-pair_coeff	* * Ni.adp Ni
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.168
-  ghost atom cutoff = 6.168
-  binsize = 3.084, bins = 23 23 23
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair adp, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09    20259.105 
-     100    793.05485   -139023.13            0    -135742.9    32175.694 
-Loop time of 3.49752 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 12.352 ns/day, 1.943 hours/ns, 28.592 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.3203     | 3.3261     | 3.3317     |   0.3 | 95.10
-Neigh   | 0.12544    | 0.12594    | 0.12634    |   0.1 |  3.60
-Comm    | 0.024059   | 0.03001    | 0.035574   |   2.9 |  0.86
-Output  | 4.8161e-05 | 6.8128e-05 | 0.00011802 |   0.0 |  0.00
-Modify  | 0.010666   | 0.010841   | 0.011109   |   0.2 |  0.31
-Other   |            | 0.00457    |            |       |  0.13
-
-Nlocal:    8000 ave 8044 max 7960 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Nghost:    9131 ave 9171 max 9087 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:    334259 ave 336108 max 332347 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 1337035
-Ave neighs/atom = 41.7823
-Neighbor list builds = 13
-Dangerous builds = 0
-
-Total wall time: 0:00:03

bench/POTENTIALS/log.16Mar18.airebo.1

@@ -1,87 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# AIREBO polyethelene benchmark
-
-units		    metal
-atom_style	    atomic
-
-read_data	    data.airebo
-  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  60 atoms
-
-replicate	    17 16 2
-  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
-  1 by 1 by 1 MPI processor grid
-  32640 atoms
-  Time spent = 0.00154901 secs
-
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
-
-pair_style	    airebo 3.0 1 1
-pair_coeff	    * * CH.airebo C H
-
-velocity	    all create 300.0 761341
-
-fix		    1 all nve
-timestep	    0.0005
-
-thermo		    10
-run		    100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.7
-  ghost atom cutoff = 10.7
-  binsize = 5.35, bins = 14 13 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair airebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300    -139299.7            0   -138034.03    7998.7287 
-      10    161.33916   -138711.85            0   -138031.17    33242.273 
-      20    208.59505   -138911.77            0   -138031.73   -3199.2371 
-      30    139.73485   -138617.76            0   -138028.23    10890.529 
-      40    142.15332   -138628.03            0    -138028.3    14614.022 
-      50    114.21945   -138509.87            0   -138027.98    24700.885 
-      60     164.9432   -138725.08            0   -138029.19    35135.722 
-      70    162.14928   -138714.86            0   -138030.77    5666.4609 
-      80    157.17575   -138694.81            0    -138031.7    19838.161 
-      90    196.16354   -138859.65            0   -138032.05   -7942.9718 
-     100    178.30378    -138783.8            0   -138031.55     31012.15 
-Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms
-
-Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 55.299     | 55.299     | 55.299     |   0.0 | 90.74
-Neigh   | 5.5777     | 5.5777     | 5.5777     |   0.0 |  9.15
-Comm    | 0.027658   | 0.027658   | 0.027658   |   0.0 |  0.05
-Output  | 0.0011463  | 0.0011463  | 0.0011463  |   0.0 |  0.00
-Modify  | 0.024684   | 0.024684   | 0.024684   |   0.0 |  0.04
-Other   |            | 0.012      |            |       |  0.02
-
-Nlocal:    32640 ave 32640 max 32640 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    48190 ave 48190 max 48190 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 22217870
-Ave neighs/atom = 680.695
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:01:02

bench/POTENTIALS/log.16Mar18.airebo.4

@@ -1,87 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# AIREBO polyethelene benchmark
-
-units		    metal
-atom_style	    atomic
-
-read_data	    data.airebo
-  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
-  1 by 1 by 4 MPI processor grid
-  reading atoms ...
-  60 atoms
-
-replicate	    17 16 2
-  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
-  2 by 2 by 1 MPI processor grid
-  32640 atoms
-  Time spent = 0.00070262 secs
-
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
-
-pair_style	    airebo 3.0 1 1
-pair_coeff	    * * CH.airebo C H
-
-velocity	    all create 300.0 761341
-
-fix		    1 all nve
-timestep	    0.0005
-
-thermo		    10
-run		    100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.7
-  ghost atom cutoff = 10.7
-  binsize = 5.35, bins = 14 13 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair airebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300    -139299.7            0   -138034.03    7998.7287 
-      10    161.33916   -138711.85            0   -138031.17    33242.273 
-      20    208.59505   -138911.77            0   -138031.73   -3199.2371 
-      30    139.73485   -138617.76            0   -138028.23    10890.529 
-      40    142.15332   -138628.03            0    -138028.3    14614.022 
-      50    114.21945   -138509.87            0   -138027.98    24700.885 
-      60     164.9432   -138725.08            0   -138029.19    35135.722 
-      70    162.14928   -138714.86            0   -138030.77    5666.4609 
-      80    157.17575   -138694.81            0    -138031.7    19838.161 
-      90    196.16354   -138859.65            0   -138032.05   -7942.9718 
-     100    178.30378    -138783.8            0   -138031.55     31012.15 
-Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms
-
-Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 timesteps/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    | 14.538     | 14.589     | 14.654     |   1.3 | 87.00
-Neigh   | 1.8853     | 1.8992     | 1.9159     |   0.8 | 11.33
-Comm    | 0.18073    | 0.25896    | 0.31361    |  10.6 |  1.54
-Output  | 0.00050807 | 0.0040419  | 0.0077746  |   5.6 |  0.02
-Modify  | 0.0094635  | 0.0096973  | 0.0099616  |   0.2 |  0.06
-Other   |            | 0.007481   |            |       |  0.04
-
-Nlocal:    8160 ave 8174 max 8146 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost:    22614.5 ave 22629 max 22601 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 22217870
-Ave neighs/atom = 680.695
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:00:17

bench/POTENTIALS/log.16Mar18.bop.1

@@ -1,82 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk CdTe via BOP
-
-units		metal
-atom_style	atomic
-
-lattice		custom 6.82884 		basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 		basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 		basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 		basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
-region		box block 0 20 0 20 0 10
-create_box	2 box
-Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
-Created 32000 atoms
-  Time spent = 0.00191426 secs
-
-pair_style	bop
-pair_coeff	* * CdTe.bop.table Cd Te
-Reading potential file CdTe.bop.table with DATE: 2012-06-25
-Reading potential file CdTe.bop.table with DATE: 2012-06-25
-mass		1 112.4
-mass		2 127.6
-
-comm_modify	cutoff 14.7
-
-velocity	all create 1000.0 376847 loop geom
-
-neighbor	0.1 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.001
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 14.7
-  binsize = 2.5, bins = 55 55 28
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair bop, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1000   -69539.487            0   -65403.292    3473.2595 
-     100    572.16481   -67769.936            0    -65403.35    1838.6993 
-Loop time of 24.1696 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.357 ns/day, 67.138 hours/ns, 4.137 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 23.355     | 23.355     | 23.355     |   0.0 | 96.63
-Neigh   | 0.7545     | 0.7545     | 0.7545     |   0.0 |  3.12
-Comm    | 0.026978   | 0.026978   | 0.026978   |   0.0 |  0.11
-Output  | 0.0001111  | 0.0001111  | 0.0001111  |   0.0 |  0.00
-Modify  | 0.024145   | 0.024145   | 0.024145   |   0.0 |  0.10
-Other   |            | 0.009326   |            |       |  0.04
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    35071 ave 35071 max 35071 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  141288 ave 141288 max 141288 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 141288
-Ave neighs/atom = 4.41525
-Neighbor list builds = 14
-Dangerous builds = 0
-Total wall time: 0:00:24

bench/POTENTIALS/log.16Mar18.bop.4

@@ -1,82 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk CdTe via BOP
-
-units		metal
-atom_style	atomic
-
-lattice		custom 6.82884 		basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 		basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 		basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 		basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
-region		box block 0 20 0 20 0 10
-create_box	2 box
-Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
-  2 by 2 by 1 MPI processor grid
-create_atoms	1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
-Created 32000 atoms
-  Time spent = 0.000597477 secs
-
-pair_style	bop
-pair_coeff	* * CdTe.bop.table Cd Te
-Reading potential file CdTe.bop.table with DATE: 2012-06-25
-Reading potential file CdTe.bop.table with DATE: 2012-06-25
-mass		1 112.4
-mass		2 127.6
-
-comm_modify	cutoff 14.7
-
-velocity	all create 1000.0 376847 loop geom
-
-neighbor	0.1 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.001
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 14.7
-  binsize = 2.5, bins = 55 55 28
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair bop, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 8.497 | 8.497 | 8.497 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1000   -69539.487            0   -65403.292    3473.2595 
-     100    572.16481   -67769.936            0    -65403.35    1838.6993 
-Loop time of 6.50033 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/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    | 5.7879     | 5.975      | 6.1607     |   5.4 | 91.92
-Neigh   | 0.27603    | 0.27621    | 0.27647    |   0.0 |  4.25
-Comm    | 0.049869   | 0.23531    | 0.42241    |  27.2 |  3.62
-Output  | 4.9829e-05 | 5.9724e-05 | 8.5592e-05 |   0.0 |  0.00
-Modify  | 0.0089927  | 0.0090921  | 0.0092406  |   0.1 |  0.14
-Other   |            | 0.004665   |            |       |  0.07
-
-Nlocal:    8000 ave 8006 max 7994 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    15171 ave 15177 max 15165 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  35322 ave 35412 max 35267 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-
-Total # of neighbors = 141288
-Ave neighs/atom = 4.41525
-Neighbor list builds = 14
-Dangerous builds = 0
-Total wall time: 0:00:06

bench/POTENTIALS/log.16Mar18.comb.1

@@ -1,94 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# SiO2 for COMB potential
-
-units		metal
-atom_style	charge
-
-read_data  	data.comb
-  triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32400 atoms
-
-mass		1 28.0855
-group    	type1 type 1
-10800 atoms in group type1
-compute   	charge1 type1 property/atom q
-compute   	q1 type1 reduce ave c_charge1
-mass		2 16.00
-group    	type2 type 2
-21600 atoms in group type2
-compute   	charge2 type2 property/atom q
-compute   	q2 type2 reduce ave c_charge2
-
-pair_style	comb
-pair_coeff	* * ffield.comb Si O
-neighbor	0.5 bin
-neigh_modify	every 10 delay 0 check yes
-
-timestep        0.0002
-
-thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
-thermo_modify	norm yes
-velocity  	all create 300.0 3482028
-fix		1 all nvt temp 300.0 300.0 0.1
-fix  		2 all qeq/comb 10 0.001 file fq.out
-
-thermo   	10
-run    		100
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 12 12 14
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair comb, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 106.2 | 106.2 | 106.2 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 
-       0          300   -6.8032038   -6.8419806    4.6274455   -11.469426    2.8875895   -1.4437947    13386.415    462016.62 
-      10    273.21913   -6.8032489   -6.8385642    4.6221303   -11.460695    2.8872353   -1.4436176    13076.442    462016.62 
-      20     242.0051    -6.803367   -6.8346477    4.6208311   -11.455479    2.8870176   -1.4435087    12080.423    462016.62 
-      30     214.5618   -6.8034588   -6.8311922     4.620067   -11.451259    2.8870575   -1.4435287    10307.876    462016.62 
-      40    198.14521   -6.8035174   -6.8291289    4.6202931   -11.449422    2.8874526   -1.4437263     7765.732    462016.62 
-      50    197.15561   -6.8035468   -6.8290303    4.6219602   -11.450991    2.8883366   -1.4441683    4432.7134    462016.62 
-      60    212.04532   -6.8035584   -6.8309666    4.6260476   -11.457014    2.8896425   -1.4448212    324.71226    462016.62 
-      70    239.37999   -6.8035665   -6.8345078    4.6322984   -11.466806    2.8912723   -1.4456361   -4497.0492    462016.62 
-      80    272.98301    -6.803583   -6.8388677    4.6404093   -11.479277    2.8932784   -1.4466392   -9896.1704    462016.62 
-      90    305.77651   -6.8036184   -6.8431419    4.6512736   -11.494415    2.8953109   -1.4476554   -15675.983    462016.62 
-     100    331.58255   -6.8036753   -6.8465344     4.662727   -11.509261     2.897273   -1.4486365   -21675.515    462016.62 
-Loop time of 517.206 on 1 procs for 100 steps with 32400 atoms
-
-Performance: 0.003 ns/day, 7183.417 hours/ns, 0.193 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 114.18     | 114.18     | 114.18     |   0.0 | 22.08
-Neigh   | 0.47558    | 0.47558    | 0.47558    |   0.0 |  0.09
-Comm    | 0.030611   | 0.030611   | 0.030611   |   0.0 |  0.01
-Output  | 0.0024922  | 0.0024922  | 0.0024922  |   0.0 |  0.00
-Modify  | 402.51     | 402.51     | 402.51     |   0.0 | 77.82
-Other   |            | 0.006137   |            |       |  0.00
-
-Nlocal:    32400 ave 32400 max 32400 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    42518 ave 42518 max 42518 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  1.85317e+07 ave 1.85317e+07 max 1.85317e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 18531740
-Ave neighs/atom = 571.967
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:09:18

bench/POTENTIALS/log.16Mar18.comb.4

@@ -1,94 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# SiO2 for COMB potential
-
-units		metal
-atom_style	charge
-
-read_data  	data.comb
-  triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  32400 atoms
-
-mass		1 28.0855
-group    	type1 type 1
-10800 atoms in group type1
-compute   	charge1 type1 property/atom q
-compute   	q1 type1 reduce ave c_charge1
-mass		2 16.00
-group    	type2 type 2
-21600 atoms in group type2
-compute   	charge2 type2 property/atom q
-compute   	q2 type2 reduce ave c_charge2
-
-pair_style	comb
-pair_coeff	* * ffield.comb Si O
-neighbor	0.5 bin
-neigh_modify	every 10 delay 0 check yes
-
-timestep        0.0002
-
-thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
-thermo_modify	norm yes
-velocity  	all create 300.0 3482028
-fix		1 all nvt temp 300.0 300.0 0.1
-fix  		2 all qeq/comb 10 0.001 file fq.out
-
-thermo   	10
-run    		100
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 12 12 14
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair comb, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 32.11 | 32.11 | 32.11 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 
-       0          300   -6.8032038   -6.8419806    4.6274455   -11.469426    2.8875895   -1.4437947    13386.415    462016.62 
-      10    273.21913   -6.8032489   -6.8385642    4.6221303   -11.460695    2.8872353   -1.4436176    13076.442    462016.62 
-      20     242.0051    -6.803367   -6.8346477    4.6208311   -11.455479    2.8870176   -1.4435087    12080.423    462016.62 
-      30     214.5618   -6.8034588   -6.8311922     4.620067   -11.451259    2.8870575   -1.4435287    10307.876    462016.62 
-      40    198.14521   -6.8035174   -6.8291289    4.6202931   -11.449422    2.8874526   -1.4437263     7765.732    462016.62 
-      50    197.15561   -6.8035468   -6.8290303    4.6219602   -11.450991    2.8883366   -1.4441683    4432.7134    462016.62 
-      60    212.04532   -6.8035584   -6.8309666    4.6260476   -11.457014    2.8896425   -1.4448212    324.71226    462016.62 
-      70    239.37999   -6.8035665   -6.8345078    4.6322984   -11.466806    2.8912723   -1.4456361   -4497.0492    462016.62 
-      80    272.98301    -6.803583   -6.8388677    4.6404093   -11.479277    2.8932784   -1.4466392   -9896.1704    462016.62 
-      90    305.77651   -6.8036184   -6.8431419    4.6512736   -11.494415    2.8953109   -1.4476554   -15675.983    462016.62 
-     100    331.58255   -6.8036753   -6.8465344     4.662727   -11.509261     2.897273   -1.4486365   -21675.515    462016.62 
-Loop time of 131.437 on 4 procs for 100 steps with 32400 atoms
-
-Performance: 0.013 ns/day, 1825.518 hours/ns, 0.761 timesteps/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    | 28.847     | 28.874     | 28.913     |   0.5 | 21.97
-Neigh   | 0.10981    | 0.11084    | 0.11145    |   0.2 |  0.08
-Comm    | 0.28924    | 0.32866    | 0.3556     |   4.5 |  0.25
-Output  | 0.0010426  | 0.0011656  | 0.0015302  |   0.6 |  0.00
-Modify  | 102.12     | 102.12     | 102.12     |   0.0 | 77.69
-Other   |            | 0.003455   |            |       |  0.00
-
-Nlocal:    8100 ave 8110 max 8090 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost:    20725.2 ave 20772 max 20694 min
-Histogram: 1 1 0 0 1 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  4.63294e+06 ave 4.63866e+06 max 4.62736e+06 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-
-Total # of neighbors = 18531740
-Ave neighs/atom = 571.967
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:02:21

bench/POTENTIALS/log.16Mar18.dpd.1

@@ -1,75 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# DPD benchmark
-
-units		lj
-atom_style	atomic
-comm_modify     mode single vel yes
-
-lattice		fcc 3.0
-Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.0018332 secs
-mass		1 1.0
-
-velocity	all create 1.0 87287 loop geom
-
-pair_style	dpd 1.0 1.0 928948
-pair_coeff	1 1 25.0 4.5
-
-neighbor	0.5 bin
-neigh_modify    delay 0 every 1
-
-fix		1 all nve
-timestep	0.04
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.5
-  ghost atom cutoff = 1.5
-  binsize = 0.75, bins = 30 30 30
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair dpd, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1    3.6872574            0    5.1872105    28.880274 
-     100    1.0246036    4.5727353            0    6.1095927    23.859969 
-Loop time of 3.09286 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 111741.340 tau/day, 32.333 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5326     | 1.5326     | 1.5326     |   0.0 | 49.55
-Neigh   | 1.4771     | 1.4771     | 1.4771     |   0.0 | 47.76
-Comm    | 0.044292   | 0.044292   | 0.044292   |   0.0 |  1.43
-Output  | 0.00011039 | 0.00011039 | 0.00011039 |   0.0 |  0.00
-Modify  | 0.022322   | 0.022322   | 0.022322   |   0.0 |  0.72
-Other   |            | 0.01648    |            |       |  0.53
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    14981 ave 14981 max 14981 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    660587 ave 660587 max 660587 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 660587
-Ave neighs/atom = 20.6433
-Neighbor list builds = 50
-Dangerous builds = 0
-Total wall time: 0:00:03

bench/POTENTIALS/log.16Mar18.dpd.4

@@ -1,75 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# DPD benchmark
-
-units		lj
-atom_style	atomic
-comm_modify     mode single vel yes
-
-lattice		fcc 3.0
-Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.000589132 secs
-mass		1 1.0
-
-velocity	all create 1.0 87287 loop geom
-
-pair_style	dpd 1.0 1.0 928948
-pair_coeff	1 1 25.0 4.5
-
-neighbor	0.5 bin
-neigh_modify    delay 0 every 1
-
-fix		1 all nve
-timestep	0.04
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.5
-  ghost atom cutoff = 1.5
-  binsize = 0.75, bins = 30 30 30
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair dpd, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.874 | 3.874 | 3.874 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1    3.6872574            0    5.1872105    28.911346 
-     100    1.0219182    4.5817845            0    6.1146139    23.803115 
-Loop time of 0.83904 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 411899.440 tau/day, 119.184 timesteps/s
-99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.39605    | 0.40101    | 0.40702    |   0.6 | 47.79
-Neigh   | 0.38186    | 0.38494    | 0.38738    |   0.4 | 45.88
-Comm    | 0.032073   | 0.039688   | 0.045953   |   2.9 |  4.73
-Output  | 4.4823e-05 | 5.4002e-05 | 7.844e-05  |   0.0 |  0.01
-Modify  | 0.0056572  | 0.0056887  | 0.0057547  |   0.1 |  0.68
-Other   |            | 0.007655   |            |       |  0.91
-
-Nlocal:    8000 ave 8014 max 7986 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost:    6744 ave 6764 max 6726 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Neighs:    165107 ave 166433 max 163419 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-
-Total # of neighbors = 660428
-Ave neighs/atom = 20.6384
-Neighbor list builds = 50
-Dangerous builds = 0
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.eam.1

@@ -1,74 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Cu in EAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00185037 secs
-
-pair_style	eam
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.95
-  ghost atom cutoff = 5.95
-  binsize = 2.975, bins = 25 25 25
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair eam, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 16.83 | 16.83 | 16.83 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -113280            0   -106662.09    18703.573 
-     100      801.832    -109957.3            0   -106640.77    51322.821 
-Loop time of 3.92295 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 11.012 ns/day, 2.179 hours/ns, 25.491 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    | 3.3913     | 3.3913     | 3.3913     |   0.0 | 86.45
-Neigh   | 0.48107    | 0.48107    | 0.48107    |   0.0 | 12.26
-Comm    | 0.01729    | 0.01729    | 0.01729    |   0.0 |  0.44
-Output  | 0.00011253 | 0.00011253 | 0.00011253 |   0.0 |  0.00
-Modify  | 0.024349   | 0.024349   | 0.024349   |   0.0 |  0.62
-Other   |            | 0.008847   |            |       |  0.23
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19909 ave 19909 max 19909 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1207784
-Ave neighs/atom = 37.7433
-Neighbor list builds = 13
-Dangerous builds = 0
-Total wall time: 0:00:03

bench/POTENTIALS/log.16Mar18.eam.4

@@ -1,74 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Cu in EAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.000595331 secs
-
-pair_style	eam
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.95
-  ghost atom cutoff = 5.95
-  binsize = 2.975, bins = 25 25 25
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair eam, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -113280            0   -106662.09    18703.573 
-     100      801.832    -109957.3            0   -106640.77    51322.821 
-Loop time of 1.04497 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 41.341 ns/day, 0.581 hours/ns, 95.697 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.88513    | 0.88724    | 0.89191    |   0.3 | 84.91
-Neigh   | 0.12418    | 0.12458    | 0.12511    |   0.1 | 11.92
-Comm    | 0.015654   | 0.020543   | 0.022984   |   2.0 |  1.97
-Output  | 4.8637e-05 | 5.8711e-05 | 8.6546e-05 |   0.0 |  0.01
-Modify  | 0.0085199  | 0.0085896  | 0.0086446  |   0.1 |  0.82
-Other   |            | 0.003959   |            |       |  0.38
-
-Nlocal:    8000 ave 8008 max 7993 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:    9130.25 ave 9138 max 9122 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    301946 ave 302392 max 301360 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
-
-Total # of neighbors = 1207784
-Ave neighs/atom = 37.7433
-Neighbor list builds = 13
-Dangerous builds = 0
-Total wall time: 0:00:01

bench/POTENTIALS/log.16Mar18.eff.1

@@ -1,97 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# eFF benchmark of H plasma
-
-units 		electron
-atom_style	electron
-
-read_data  	data.eff
-  orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style      eff/cut 12
-pair_coeff	* *
-
-neigh_modify    one 6000 page 60000
-
-comm_modify	vel yes
-
-compute         effTemp all temp/eff
-
-thermo          5
-thermo_style    custom step etotal pe ke temp press
-thermo_modify   temp effTemp
-
-fix		1 all nve/eff
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 6000, page size: 60000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 6 6 6
-  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/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 370.9 | 370.9 | 370.9 Mbytes
-Step TotEng PotEng KinEng Temp Press 
-       0    4046.5854    796.63785    3249.9475    42763.133 4.4764483e+12 
-       5    4046.5854    796.95799    3249.6274     42758.92 4.4728546e+12 
-      10    4046.5854    797.71165    3248.8737    42749.004 4.4690821e+12 
-      15    4046.5854     798.8949    3247.6905    42733.435 4.4651331e+12 
-      20    4046.5854    800.50332    3246.0821    42712.271 4.4610102e+12 
-      25    4046.5854    802.53206    3244.0534    42685.577 4.456716e+12 
-      30    4046.5855    804.97579    3241.6097    42653.422 4.4522535e+12 
-      35    4046.5855    807.82873    3238.7567    42615.883 4.4476257e+12 
-      40    4046.5855    811.08467    3235.5008    42573.041 4.4428357e+12 
-      45    4046.5855    814.73696    3231.8485    42524.984 4.437887e+12 
-      50    4046.5855    818.77851     3227.807    42471.806 4.432783e+12 
-      55    4046.5855    823.20183    3223.3837    42413.603 4.4275273e+12 
-      60    4046.5856    827.99901    3218.5866    42350.482 4.4221238e+12 
-      65    4046.5856    833.16176    3213.4238     42282.55 4.4165764e+12 
-      70    4046.5856    838.68137    3207.9042    42209.923 4.4108891e+12 
-      75    4046.5856    844.54877    3202.0369    42132.719 4.4050662e+12 
-      80    4046.5857    850.75454    3195.8311    42051.064 4.399112e+12 
-      85    4046.5857    857.28886    3189.2968    41965.085 4.393031e+12 
-      90    4046.5857    864.14162    3182.4441    41874.916 4.3868277e+12 
-      95    4046.5857    871.30234    3175.2834    41780.695 4.3805068e+12 
-     100    4046.5858    878.76023    3167.8255    41682.563 4.3740731e+12 
-Loop time of 323.031 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 26.747 fs/day, 0.897 hours/fs, 0.310 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 322.78     | 322.78     | 322.78     |   0.0 | 99.92
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.1876     | 0.1876     | 0.1876     |   0.0 |  0.06
-Output  | 0.0027025  | 0.0027025  | 0.0027025  |   0.0 |  0.00
-Modify  | 0.032475   | 0.032475   | 0.032475   |   0.0 |  0.01
-Other   |            | 0.02538    |            |       |  0.01
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    114349 ave 114349 max 114349 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    8.10572e+07 ave 8.10572e+07 max 8.10572e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 81057159
-Ave neighs/atom = 2533.04
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:05:27

bench/POTENTIALS/log.16Mar18.eff.4

@@ -1,97 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# eFF benchmark of H plasma
-
-units 		electron
-atom_style	electron
-
-read_data  	data.eff
-  orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style      eff/cut 12
-pair_coeff	* *
-
-neigh_modify    one 6000 page 60000
-
-comm_modify	vel yes
-
-compute         effTemp all temp/eff
-
-thermo          5
-thermo_style    custom step etotal pe ke temp press
-thermo_modify   temp effTemp
-
-fix		1 all nve/eff
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 6000, page size: 60000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 6 6 6
-  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/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 101.4 | 104.8 | 108.3 Mbytes
-Step TotEng PotEng KinEng Temp Press 
-       0    4046.5854    796.63785    3249.9475    42763.133 4.4764483e+12 
-       5    4046.5854    796.95799    3249.6274     42758.92 4.4728546e+12 
-      10    4046.5854    797.71165    3248.8737    42749.004 4.4690821e+12 
-      15    4046.5854     798.8949    3247.6905    42733.435 4.4651331e+12 
-      20    4046.5854    800.50332    3246.0821    42712.271 4.4610102e+12 
-      25    4046.5854    802.53206    3244.0534    42685.577 4.456716e+12 
-      30    4046.5855    804.97579    3241.6097    42653.422 4.4522535e+12 
-      35    4046.5855    807.82873    3238.7567    42615.883 4.4476257e+12 
-      40    4046.5855    811.08467    3235.5008    42573.041 4.4428357e+12 
-      45    4046.5855    814.73696    3231.8485    42524.984 4.437887e+12 
-      50    4046.5855    818.77851     3227.807    42471.806 4.432783e+12 
-      55    4046.5855    823.20183    3223.3837    42413.603 4.4275273e+12 
-      60    4046.5856    827.99901    3218.5866    42350.482 4.4221238e+12 
-      65    4046.5856    833.16176    3213.4238     42282.55 4.4165764e+12 
-      70    4046.5856    838.68137    3207.9042    42209.923 4.4108891e+12 
-      75    4046.5856    844.54877    3202.0369    42132.719 4.4050662e+12 
-      80    4046.5857    850.75454    3195.8311    42051.064 4.399112e+12 
-      85    4046.5857    857.28886    3189.2968    41965.085 4.393031e+12 
-      90    4046.5857    864.14162    3182.4441    41874.916 4.3868277e+12 
-      95    4046.5857    871.30234    3175.2834    41780.695 4.3805068e+12 
-     100    4046.5858    878.76023    3167.8255    41682.563 4.3740731e+12 
-Loop time of 90.1636 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 95.826 fs/day, 0.250 hours/fs, 1.109 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 83.772     | 86.516     | 89.593     |  29.5 | 95.95
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.51677    | 3.5934     | 6.3368     | 144.6 |  3.99
-Output  | 0.0012872  | 0.0018208  | 0.0024981  |   1.0 |  0.00
-Modify  | 0.017231   | 0.018405   | 0.01983    |   0.8 |  0.02
-Other   |            | 0.03431    |            |       |  0.04
-
-Nlocal:    8000 ave 8112 max 7875 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Nghost:    65589 ave 66004 max 65177 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    2.02643e+07 ave 2.11126e+07 max 1.94058e+07 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 81057159
-Ave neighs/atom = 2533.04
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:31

bench/POTENTIALS/log.16Mar18.eim.1

@@ -1,77 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# EIM benchmark
-# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
-# crystal can be annealed to the correct NaCl type of NaCl polycrystals
-
-units		metal
-atom_style      atomic
-
-read_data       data.eim
-  orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style      eim
-pair_coeff      * * Na Cl ffield.eim Na Cl
-
-neighbor	0.3 bin
-neigh_modify    delay 0 every 1
-
-timestep        0.0005
-thermo_style    custom step pe pxx pyy pzz temp
-
-velocity        all create 1400.0 43454 dist gaussian mom yes
-
-fix             int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
-# anneal in much longer run
-#fix             int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.906
-  ghost atom cutoff = 7.906
-  binsize = 3.953, bins = 19 37 19
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair eim, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes
-Step PotEng Pxx Pyy Pzz Temp 
-       0    -90567.58    -117883.6   -118039.81   -117894.07         1400 
-     100   -91997.012   -4104.7052    -4138.276   -4145.8936    944.10136 
-Loop time of 11.4536 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.377 ns/day, 63.631 hours/ns, 8.731 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 9.8277     | 9.8277     | 9.8277     |   0.0 | 85.80
-Neigh   | 1.484      | 1.484      | 1.484      |   0.0 | 12.96
-Comm    | 0.028584   | 0.028584   | 0.028584   |   0.0 |  0.25
-Output  | 0.00023127 | 0.00023127 | 0.00023127 |   0.0 |  0.00
-Modify  | 0.09791    | 0.09791    | 0.09791    |   0.0 |  0.85
-Other   |            | 0.0152     |            |       |  0.13
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    21505 ave 21505 max 21505 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1583901
-Ave neighs/atom = 49.4969
-Neighbor list builds = 37
-Dangerous builds = 12
-Total wall time: 0:00:11

bench/POTENTIALS/log.16Mar18.eim.4

@@ -1,77 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# EIM benchmark
-# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
-# crystal can be annealed to the correct NaCl type of NaCl polycrystals
-
-units		metal
-atom_style      atomic
-
-read_data       data.eim
-  orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
-  1 by 4 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style      eim
-pair_coeff      * * Na Cl ffield.eim Na Cl
-
-neighbor	0.3 bin
-neigh_modify    delay 0 every 1
-
-timestep        0.0005
-thermo_style    custom step pe pxx pyy pzz temp
-
-velocity        all create 1400.0 43454 dist gaussian mom yes
-
-fix             int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
-# anneal in much longer run
-#fix             int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.906
-  ghost atom cutoff = 7.906
-  binsize = 3.953, bins = 19 37 19
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair eim, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes
-Step PotEng Pxx Pyy Pzz Temp 
-       0    -90567.58    -117883.6   -118039.81   -117894.07         1400 
-     100   -91997.012   -4104.7052    -4138.276   -4145.8936    944.10136 
-Loop time of 3.12061 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 1.384 ns/day, 17.337 hours/ns, 32.045 timesteps/s
-98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.6504     | 2.6583     | 2.6685     |   0.5 | 85.18
-Neigh   | 0.36996    | 0.37847    | 0.39396    |   1.5 | 12.13
-Comm    | 0.037041   | 0.040586   | 0.04504    |   1.4 |  1.30
-Output  | 7.081e-05  | 8.75e-05   | 0.00012994 |   0.0 |  0.00
-Modify  | 0.029286   | 0.035978   | 0.047942   |   3.9 |  1.15
-Other   |            | 0.007206   |            |       |  0.23
-
-Nlocal:    8000 ave 8000 max 8000 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    9460.25 ave 9469 max 9449 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Neighs:    395975 ave 397239 max 394616 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 1583901
-Ave neighs/atom = 49.4969
-Neighbor list builds = 37
-Dangerous builds = 12
-Total wall time: 0:00:03

bench/POTENTIALS/log.16Mar18.fene.1

@@ -1,84 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# FENE beadspring benchmark
-
-units		lj
-atom_style	bond
-special_bonds   fene
-
-read_data	data.fene
-  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  reading bonds ...
-  31680 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of special neighbors
-
-neighbor	0.4 bin
-neigh_modify    delay 5 every 1
-
-bond_style      fene
-bond_coeff	1 30.0 1.5 1.0 1.0
-
-pair_style	lj/cut 1.12
-pair_modify	shift yes
-pair_coeff	1 1 1.0 1.0 1.12
-
-fix		1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297
-
-timestep	0.012
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.52
-  ghost atom cutoff = 1.52
-  binsize = 0.76, bins = 45 45 45
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
-     100    0.9729966    0.4361122    20.507698     22.40326    4.6548819 
-Loop time of 0.66285 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 156415.445 tau/day, 150.864 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.13075    | 0.13075    | 0.13075    |   0.0 | 19.73
-Bond    | 0.046363   | 0.046363   | 0.046363   |   0.0 |  6.99
-Neigh   | 0.3172     | 0.3172     | 0.3172     |   0.0 | 47.85
-Comm    | 0.016553   | 0.016553   | 0.016553   |   0.0 |  2.50
-Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.02
-Modify  | 0.14515    | 0.14515    | 0.14515    |   0.0 | 21.90
-Other   |            | 0.006728   |            |       |  1.02
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    9493 ave 9493 max 9493 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    155873 ave 155873 max 155873 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 155873
-Ave neighs/atom = 4.87103
-Ave special neighs/atom = 1.98
-Neighbor list builds = 20
-Dangerous builds = 20
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.fene.4

@@ -1,84 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# FENE beadspring benchmark
-
-units		lj
-atom_style	bond
-special_bonds   fene
-
-read_data	data.fene
-  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  reading bonds ...
-  31680 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of special neighbors
-
-neighbor	0.4 bin
-neigh_modify    delay 5 every 1
-
-bond_style      fene
-bond_coeff	1 30.0 1.5 1.0 1.0
-
-pair_style	lj/cut 1.12
-pair_modify	shift yes
-pair_coeff	1 1 1.0 1.0 1.12
-
-fix		1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297
-
-timestep	0.012
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.52
-  ghost atom cutoff = 1.52
-  binsize = 0.76, bins = 45 45 45
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
-     100    0.9736748   0.44378481    20.502389     22.40664    4.7809557 
-Loop time of 0.184782 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 561093.346 tau/day, 541.178 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.033747   | 0.034391   | 0.035036   |   0.3 | 18.61
-Bond    | 0.012475   | 0.012579   | 0.012812   |   0.1 |  6.81
-Neigh   | 0.083916   | 0.083953   | 0.084022   |   0.0 | 45.43
-Comm    | 0.012409   | 0.01363    | 0.014534   |   0.7 |  7.38
-Output  | 4.1246e-05 | 5.9545e-05 | 0.00010443 |   0.0 |  0.03
-Modify  | 0.036675   | 0.037876   | 0.038357   |   0.4 | 20.50
-Other   |            | 0.002294   |            |       |  1.24
-
-Nlocal:    8000 ave 8023 max 7978 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost:    4158.75 ave 4175 max 4145 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Neighs:    38940 ave 39184 max 38640 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-
-Total # of neighbors = 155760
-Ave neighs/atom = 4.8675
-Ave special neighs/atom = 1.98
-Neighbor list builds = 20
-Dangerous builds = 20
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.gb.1

@@ -1,103 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Gay-Berne benchmark
-# biaxial ellipsoid mesogens in isotropic phase
-# shape: 2 1.5 1
-# cutoff 4.0 with skin 0.8
-# NPT, T=2.4, P=8.0
-
-units	      lj
-atom_style    ellipsoid
-
-# creation
-#lattice	      sc 0.22
-#region	      box block 0 32 0 32 0 32
-#create_box    1 box
-#create_atoms  1 box
-#set	      group all quat/random 982381
-
-read_data     data.gb
-  orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32768 atoms
-  reading velocities ...
-  32768 velocities
-  32768 ellipsoids
-
-compute	      rot all temp/asphere
-group	      spheroid type 1
-32768 atoms in group spheroid
-variable      dof equal count(spheroid)+3
-compute_modify rot extra ${dof}
-compute_modify rot extra 32771
-
-velocity      all create 2.4 41787 loop geom
-
-pair_style    gayberne 1.0 3.0 1.0 4.0
-pair_coeff    1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
-
-neighbor      0.8 bin
-
-timestep      0.002
-thermo	      20
-
-# equilibration
-#fix	      1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
-#compute_modify 1_temp extra ${dof}
-#run	      100
-#write_restart tmp.restart
-
-fix	      1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
-run	      100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.8
-  ghost atom cutoff = 4.8
-  binsize = 2.4, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gayberne, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 28.91 | 28.91 | 28.91 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0          2.4   0.50438568            0    4.1042758    6.7818168    114909.09 
-      20    2.7357818   0.26045557            0     4.364003    6.8299368    111715.16 
-      40    2.9201296   0.22570735            0     4.605768    7.0767907    109473.23 
-      60    2.9820039   0.19733812            0    4.6702075    7.1507065    108393.77 
-      80    3.0148529   0.15114819            0    4.6732895    7.1699502    107672.24 
-     100    3.0206703   0.10567623            0    4.6365433     7.154345    107184.83 
-Loop time of 43.7894 on 1 procs for 100 steps with 32768 atoms
-
-Performance: 394.616 tau/day, 2.284 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 42.881     | 42.881     | 42.881     |   0.0 | 97.93
-Neigh   | 0.35071    | 0.35071    | 0.35071    |   0.0 |  0.80
-Comm    | 0.065153   | 0.065153   | 0.065153   |   0.0 |  0.15
-Output  | 0.00054383 | 0.00054383 | 0.00054383 |   0.0 |  0.00
-Modify  | 0.47852    | 0.47852    | 0.47852    |   0.0 |  1.09
-Other   |            | 0.01337    |            |       |  0.03
-
-Nlocal:    32768 ave 32768 max 32768 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    25669 ave 25669 max 25669 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.30433e+06 ave 2.30433e+06 max 2.30433e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2304332
-Ave neighs/atom = 70.3226
-Neighbor list builds = 6
-Dangerous builds = 3
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:44

bench/POTENTIALS/log.16Mar18.gb.4

@@ -1,103 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Gay-Berne benchmark
-# biaxial ellipsoid mesogens in isotropic phase
-# shape: 2 1.5 1
-# cutoff 4.0 with skin 0.8
-# NPT, T=2.4, P=8.0
-
-units	      lj
-atom_style    ellipsoid
-
-# creation
-#lattice	      sc 0.22
-#region	      box block 0 32 0 32 0 32
-#create_box    1 box
-#create_atoms  1 box
-#set	      group all quat/random 982381
-
-read_data     data.gb
-  orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  32768 atoms
-  reading velocities ...
-  32768 velocities
-  32768 ellipsoids
-
-compute	      rot all temp/asphere
-group	      spheroid type 1
-32768 atoms in group spheroid
-variable      dof equal count(spheroid)+3
-compute_modify rot extra ${dof}
-compute_modify rot extra 32771
-
-velocity      all create 2.4 41787 loop geom
-
-pair_style    gayberne 1.0 3.0 1.0 4.0
-pair_coeff    1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
-
-neighbor      0.8 bin
-
-timestep      0.002
-thermo	      20
-
-# equilibration
-#fix	      1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
-#compute_modify 1_temp extra ${dof}
-#run	      100
-#write_restart tmp.restart
-
-fix	      1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
-run	      100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.8
-  ghost atom cutoff = 4.8
-  binsize = 2.4, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gayberne, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.78 | 11.78 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0          2.4   0.50438568            0    4.1042758    6.7818168    114909.09 
-      20    2.7357818   0.26045557            0     4.364003    6.8299368    111715.16 
-      40    2.9201296   0.22570735            0     4.605768    7.0767907    109473.23 
-      60    2.9820039   0.19733812            0    4.6702075    7.1507065    108393.77 
-      80    3.0148529   0.15114819            0    4.6732895    7.1699502    107672.24 
-     100    3.0206703   0.10567623            0    4.6365433     7.154345    107184.83 
-Loop time of 11.3124 on 4 procs for 100 steps with 32768 atoms
-
-Performance: 1527.522 tau/day, 8.840 timesteps/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    | 10.778     | 10.849     | 10.934     |   2.0 | 95.90
-Neigh   | 0.088265   | 0.08871    | 0.089238   |   0.1 |  0.78
-Comm    | 0.1384     | 0.22518    | 0.29662    |  14.1 |  1.99
-Output  | 0.00020599 | 0.00024837 | 0.00036836 |   0.0 |  0.00
-Modify  | 0.13828    | 0.13899    | 0.13984    |   0.2 |  1.23
-Other   |            | 0.01053    |            |       |  0.09
-
-Nlocal:    8192 ave 8215 max 8166 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Nghost:    11972.5 ave 11984 max 11959 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:    576083 ave 579616 max 572161 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 2304332
-Ave neighs/atom = 70.3226
-Neighbor list builds = 6
-Dangerous builds = 3
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:11

bench/POTENTIALS/log.16Mar18.granular.1

@@ -1,85 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# granular chute flow
-
-units		lj
-atom_style	sphere
-boundary	p p fs
-newton		off
-comm_modify	vel yes
-
-read_data	data.granular
-  orthogonal box = (0 0 0) to (40 20 37.2886)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style	gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
-pair_coeff	* *
-
-neighbor	0.1 bin
-neigh_modify    delay 5 every 1
-
-timestep	0.0001
-
-group		bottom type 2
-912 atoms in group bottom
-group		active subtract all bottom
-31088 atoms in group active
-neigh_modify	exclude group bottom bottom
-
-fix		1 all gravity 1.0 chute 26.0
-fix		2 bottom freeze
-fix		3 active nve/sphere
-
-compute		1 all erotate/sphere
-thermo_style	custom step atoms ke c_1 vol
-thermo_modify	norm no
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.1
-  ghost atom cutoff = 1.1
-  binsize = 0.55, bins = 73 37 68
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hooke/history, perpetual
-      attributes: half, newton off, size, history
-      pair build: half/size/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 23.36 | 23.36 | 23.36 Mbytes
-Step Atoms KinEng c_1 Volume 
-       0    32000    784139.13    1601.1263    29833.783 
-     100    32000    784292.08    1571.0968    29834.707 
-Loop time of 0.292816 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2950.657 tau/day, 341.511 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    | 0.17449    | 0.17449    | 0.17449    |   0.0 | 59.59
-Neigh   | 0.031927   | 0.031927   | 0.031927   |   0.0 | 10.90
-Comm    | 0.010195   | 0.010195   | 0.010195   |   0.0 |  3.48
-Output  | 0.00019121 | 0.00019121 | 0.00019121 |   0.0 |  0.07
-Modify  | 0.064463   | 0.064463   | 0.064463   |   0.0 | 22.01
-Other   |            | 0.01155    |            |       |  3.94
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    5463 ave 5463 max 5463 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    115133 ave 115133 max 115133 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 115133
-Ave neighs/atom = 3.59791
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.granular.4

@@ -1,85 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# granular chute flow
-
-units		lj
-atom_style	sphere
-boundary	p p fs
-newton		off
-comm_modify	vel yes
-
-read_data	data.granular
-  orthogonal box = (0 0 0) to (40 20 37.2886)
-  2 by 1 by 2 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-
-pair_style	gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
-pair_coeff	* *
-
-neighbor	0.1 bin
-neigh_modify    delay 5 every 1
-
-timestep	0.0001
-
-group		bottom type 2
-912 atoms in group bottom
-group		active subtract all bottom
-31088 atoms in group active
-neigh_modify	exclude group bottom bottom
-
-fix		1 all gravity 1.0 chute 26.0
-fix		2 bottom freeze
-fix		3 active nve/sphere
-
-compute		1 all erotate/sphere
-thermo_style	custom step atoms ke c_1 vol
-thermo_modify	norm no
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.1
-  ghost atom cutoff = 1.1
-  binsize = 0.55, bins = 73 37 68
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hooke/history, perpetual
-      attributes: half, newton off, size, history
-      pair build: half/size/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.42 | 10.42 Mbytes
-Step Atoms KinEng c_1 Volume 
-       0    32000    784139.13    1601.1263    29833.783 
-     100    32000    784292.08    1571.0968    29834.707 
-Loop time of 0.0903978 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 9557.751 tau/day, 1106.221 timesteps/s
-98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.046331   | 0.049088   | 0.052195   |   1.2 | 54.30
-Neigh   | 0.0090401  | 0.0091327  | 0.0091863  |   0.1 | 10.10
-Comm    | 0.0073855  | 0.0080023  | 0.0086699  |   0.6 |  8.85
-Output  | 7.1049e-05 | 0.00010067 | 0.00012088 |   0.0 |  0.11
-Modify  | 0.017226   | 0.017449   | 0.01803    |   0.3 | 19.30
-Other   |            | 0.006625   |            |       |  7.33
-
-Nlocal:    8000 ave 8008 max 7992 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2439 ave 2450 max 2428 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    29500.5 ave 30488 max 28513 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 118002
-Ave neighs/atom = 3.68756
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.lj.1

@@ -1,73 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00183916 secs
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 24 24 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 15.82 | 15.82 | 15.82 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
-     100   0.75745998   -5.7584998            0   -4.6223453   0.20729996 
-Loop time of 1.721 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 25101.720 tau/day, 58.106 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2551     | 1.2551     | 1.2551     |   0.0 | 72.93
-Neigh   | 0.41825    | 0.41825    | 0.41825    |   0.0 | 24.30
-Comm    | 0.015347   | 0.015347   | 0.015347   |   0.0 |  0.89
-Output  | 0.00010729 | 0.00010729 | 0.00010729 |   0.0 |  0.01
-Modify  | 0.023436   | 0.023436   | 0.023436   |   0.0 |  1.36
-Other   |            | 0.008766   |            |       |  0.51
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19669 ave 19669 max 19669 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1203176
-Ave neighs/atom = 37.5992
-Neighbor list builds = 11
-Dangerous builds = 0
-Total wall time: 0:00:01

bench/POTENTIALS/log.16Mar18.lj.4

@@ -1,73 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.000587225 secs
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 24 24 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.88 | 6.88 | 6.88 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
-     100   0.75745998   -5.7584998            0   -4.6223453   0.20729996 
-Loop time of 0.469936 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 91927.316 tau/day, 212.795 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.32713    | 0.32917    | 0.33317    |   0.4 | 70.05
-Neigh   | 0.10836    | 0.10931    | 0.11007    |   0.2 | 23.26
-Comm    | 0.015526   | 0.020355   | 0.022399   |   2.0 |  4.33
-Output  | 4.2439e-05 | 5.8353e-05 | 0.00010061 |   0.0 |  0.01
-Modify  | 0.0071156  | 0.0072448  | 0.007309   |   0.1 |  1.54
-Other   |            | 0.003793   |            |       |  0.81
-
-Nlocal:    8000 ave 8041 max 7958 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    9011 ave 9065 max 8961 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs:    300794 ave 304843 max 297317 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 1203176
-Ave neighs/atom = 37.5992
-Neighbor list builds = 11
-Dangerous builds = 0
-Total wall time: 0:00:00

bench/POTENTIALS/log.16Mar18.meam.1

@@ -1,84 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in MEAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00186539 secs
-
-pair_style	meam
-WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51)
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 5
-  binsize = 2.5, bins = 29 29 29
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09     20259.18 
-      50    885.10702   -139411.51            0   -135750.54    32425.433 
-     100     895.5097    -139454.3            0    -135750.3    31804.187 
-Loop time of 30.6278 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 1.410 ns/day, 17.015 hours/ns, 3.265 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 30.088     | 30.088     | 30.088     |   0.0 | 98.24
-Neigh   | 0.48914    | 0.48914    | 0.48914    |   0.0 |  1.60
-Comm    | 0.015916   | 0.015916   | 0.015916   |   0.0 |  0.05
-Output  | 0.00022554 | 0.00022554 | 0.00022554 |   0.0 |  0.00
-Modify  | 0.025481   | 0.025481   | 0.025481   |   0.0 |  0.08
-Other   |            | 0.009055   |            |       |  0.03
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    13576 ave 13576 max 13576 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    780360 ave 780360 max 780360 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1560720
-Ave neighs/atom = 48.7725
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:00:30

bench/POTENTIALS/log.16Mar18.meam.4

@@ -1,84 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in MEAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.000587463 secs
-
-pair_style	meam
-WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51)
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 5
-  binsize = 2.5, bins = 29 29 29
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09     20259.18 
-      50    885.10702   -139411.51            0   -135750.54    32425.433 
-     100     895.5097    -139454.3            0    -135750.3    31804.187 
-Loop time of 8.21941 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 5.256 ns/day, 4.566 hours/ns, 12.166 timesteps/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    | 8.0277     | 8.0384     | 8.0504     |   0.3 | 97.80
-Neigh   | 0.12555    | 0.12645    | 0.12713    |   0.2 |  1.54
-Comm    | 0.024279   | 0.036776   | 0.048389   |   4.5 |  0.45
-Output  | 9.4414e-05 | 0.00011903 | 0.00018597 |   0.0 |  0.00
-Modify  | 0.01252    | 0.012608   | 0.012795   |   0.1 |  0.15
-Other   |            | 0.005028   |            |       |  0.06
-
-Nlocal:    8000 ave 8045 max 7947 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-Nghost:    6066.75 ave 6120 max 6021 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Neighs:    195090 ave 196403 max 193697 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-FullNghs:  390180 ave 392616 max 387490 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 1560720
-Ave neighs/atom = 48.7725
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:00:08

bench/POTENTIALS/log.16Mar18.meamc.1

@@ -1,83 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in MEAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00184226 secs
-
-pair_style	meam/c
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 5
-  binsize = 2.5, bins = 29 29 29
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam/c, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam/c, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09     20259.18 
-      50    885.10702   -139411.51            0   -135750.54    32425.431 
-     100    895.50973    -139454.3            0    -135750.3    31804.185 
-Loop time of 22.9343 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 1.884 ns/day, 12.741 hours/ns, 4.360 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 22.397     | 22.397     | 22.397     |   0.0 | 97.66
-Neigh   | 0.48781    | 0.48781    | 0.48781    |   0.0 |  2.13
-Comm    | 0.013967   | 0.013967   | 0.013967   |   0.0 |  0.06
-Output  | 0.00022793 | 0.00022793 | 0.00022793 |   0.0 |  0.00
-Modify  | 0.025412   | 0.025412   | 0.025412   |   0.0 |  0.11
-Other   |            | 0.009448   |            |       |  0.04
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    13576 ave 13576 max 13576 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    780360 ave 780360 max 780360 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1560720
-Ave neighs/atom = 48.7725
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:00:23

bench/POTENTIALS/log.16Mar18.meamc.4

@@ -1,83 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# bulk Ni in MEAM
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  Time spent = 0.00058651 secs
-
-pair_style	meam/c
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    delay 5 every 1
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5
-  ghost atom cutoff = 5
-  binsize = 2.5, bins = 29 29 29
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam/c, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam/c, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1600      -142400            0   -135782.09     20259.18 
-      50    885.10702   -139411.51            0   -135750.54    32425.431 
-     100    895.50973    -139454.3            0    -135750.3    31804.185 
-Loop time of 6.45947 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 6.688 ns/day, 3.589 hours/ns, 15.481 timesteps/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    | 6.22       | 6.2385     | 6.265      |   0.7 | 96.58
-Neigh   | 0.12657    | 0.12691    | 0.12721    |   0.1 |  1.96
-Comm    | 0.052339   | 0.07915    | 0.097897   |   5.9 |  1.23
-Output  | 9.7752e-05 | 0.0001151  | 0.00016594 |   0.0 |  0.00
-Modify  | 0.010194   | 0.010291   | 0.010442   |   0.1 |  0.16
-Other   |            | 0.004529   |            |       |  0.07
-
-Nlocal:    8000 ave 8045 max 7947 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-Nghost:    6066.75 ave 6120 max 6021 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Neighs:    195090 ave 196403 max 193697 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-FullNghs:  390180 ave 392616 max 387490 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 1560720
-Ave neighs/atom = 48.7725
-Neighbor list builds = 8
-Dangerous builds = 0
-Total wall time: 0:00:06

bench/POTENTIALS/log.16Mar18.peri.1

@@ -1,217 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Crack growth in notched 3D Peridynamic block
-
-# Mesh spacing
-variable    	h equal 5.00e-4
-# Peridynamic horizon
-variable    	delta equal 3.0*${h}
-variable    	delta equal 3.0*0.0005
-# Height of plate (meters)
-variable    	height equal 31.5*${h}
-variable    	height equal 31.5*0.0005
-# Width of plate (meters)
-variable    	width equal 39.5*${h}
-variable    	width equal 39.5*0.0005
-# Thickness of plate (meters)
-variable    	depth equal 24.5*${h}
-variable    	depth equal 24.5*0.0005
-# Height of notch
-variable	crackheight equal 10*${h}
-variable	crackheight equal 10*0.0005
-# Density of plate
-variable	mydensity equal 2440.0
-# Elastic modulus of material
-variable	myE equal 72.0e9
-# Strain energy release rate at branching
-variable	myG equal 135.0
-# constant, but define it as a variable here
-variable    	pi equal 3.14159265358979323846
-
-units 		si
-boundary        s s s
-atom_style      peri
-atom_modify	map array
-variable 	myskin equal 2.0*${h}
-variable 	myskin equal 2.0*0.0005
-neighbor	${myskin} bin
-neighbor	0.001 bin
-
-lattice         sc $h
-lattice         sc 0.0005
-Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
-variable	myxmin equal 0.0
-variable	myxmax equal ${width}
-variable	myxmax equal 0.01975
-variable	myymin equal 0.0
-variable	myymax equal ${height}
-variable	myymax equal 0.01575
-variable	myzmin equal 0.0
-variable	myzmax equal ${depth}
-variable	myzmax equal 0.01225
-region          plate block 		${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 0 ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 0 0.01225 		units box
-create_box      3 plate
-Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225)
-  1 by 1 by 1 MPI processor grid
-create_atoms    1 region plate
-Created 32000 atoms
-  Time spent = 0.00362897 secs
-
-
-pair_style      peri/pmb
-variable	myk equal (2.0/3.0)*${myE}
-variable	myk equal (2.0/3.0)*72000000000
-
-variable	myc equal ((18.0*${myk})/(${pi}*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(${pi}*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(3.14159265358979*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(3.14159265358979*(0.0015^4)))
-variable	mydelta equal (${delta}+(${delta}/100.0))
-variable	mydelta equal (0.0015+(${delta}/100.0))
-variable	mydelta equal (0.0015+(0.0015/100.0))
-variable	mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015))
-
-variable	tmpvar1 equal ${myymax}-${crackheight}
-variable	tmpvar1 equal 0.01575-${crackheight}
-variable	tmpvar1 equal 0.01575-0.005
-variable	tmpvar2 equal 0.5*${width}
-variable	tmpvar2 equal 0.5*0.01975
-
-region		topleft  block 		0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 0 ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 0 0.01225 		units box
-region		topright block 		${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 0 ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 0 0.01225 		units box
-set 		region topleft  type 2
-  5000 settings made for type
-set 		region topright type 3
-  5000 settings made for type
-pair_coeff      1 1 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      2 2 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      3 3 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      2 3 ${myc}        0.0 ${mys0} 0.0
-pair_coeff      2 3 5.43248872420337e+22        0.0 ${mys0} 0.0
-pair_coeff      2 3 5.43248872420337e+22        0.0 0.00102062072615966 0.0
-pair_coeff      1 2 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      1 3 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-set             group all density ${mydensity}
-set             group all density 2440
-  32000 settings made for density
-variable	myvolume equal ($h)^3
-variable	myvolume equal (0.0005)^3
-set             group all volume ${myvolume}
-set             group all volume 1.25e-10
-  32000 settings made for volume
-
-velocity        all set 0.0 0.0 0.0 sum no units box
-
-fix             F1 all nve
-
-compute         C1 all damage/atom
-
-velocity 	all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box
-velocity 	all ramp vx -10.0 10.0 x 0 ${myxmax} units box
-velocity 	all ramp vx -10.0 10.0 x 0 0.01975 units box
-
-variable	mystep equal 		0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*1.25e-10))
-timestep        ${mystep}
-timestep        2.11931492396226e-08
-thermo		20
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0.002515
-  ghost atom cutoff = 0.002515
-  binsize = 0.0012575, bins = 16 13 10
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) pair peri/pmb, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) fix PERI_NEIGH, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Peridynamic bonds:
-  total # of bonds = 3457032
-  bonds/atom = 108.032
-Per MPI rank memory allocation (min/avg/max) = 133.6 | 133.6 | 133.6 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0 2.0134233e+27            0            0 1.3342785e+09 2.4509971e+14 3.6292128e-06 
-      20 1.7695805e+27 1.6163291e+08            0 1.3343188e+09 2.1541601e+14 3.6292128e-06 
-      40 1.3041477e+27 4.6848143e+08            0 1.332729e+09 1.5875756e+14 3.6292128e-06 
-      60 9.8975313e+26 5.7284448e+08            0 1.2287455e+09 1.2048543e+14 3.6292128e-06 
-      80 9.3888573e+26 4.0928092e+08            0 1.0314725e+09 1.1429321e+14 3.6292128e-06 
-     100 8.3930314e+26 3.8522361e+08            0 9.4142265e+08 1.0217075e+14 3.6292128e-06 
-Loop time of 11.0398 on 1 procs for 100 steps with 32000 atoms
-
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.005     | 11.005     | 11.005     |   0.0 | 99.68
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
-Output  | 0.00057292 | 0.00057292 | 0.00057292 |   0.0 |  0.01
-Modify  | 0.0256     | 0.0256     | 0.0256     |   0.0 |  0.23
-Other   |            | 0.008592   |            |       |  0.08
-
-Nlocal:    32000 ave 32000 max 32000 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:    6.74442e+06 ave 6.74442e+06 max 6.74442e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  1.34888e+07 ave 1.34888e+07 max 1.34888e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13488836
-Ave neighs/atom = 421.526
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:11

bench/POTENTIALS/log.16Mar18.peri.4

@@ -1,217 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Crack growth in notched 3D Peridynamic block
-
-# Mesh spacing
-variable    	h equal 5.00e-4
-# Peridynamic horizon
-variable    	delta equal 3.0*${h}
-variable    	delta equal 3.0*0.0005
-# Height of plate (meters)
-variable    	height equal 31.5*${h}
-variable    	height equal 31.5*0.0005
-# Width of plate (meters)
-variable    	width equal 39.5*${h}
-variable    	width equal 39.5*0.0005
-# Thickness of plate (meters)
-variable    	depth equal 24.5*${h}
-variable    	depth equal 24.5*0.0005
-# Height of notch
-variable	crackheight equal 10*${h}
-variable	crackheight equal 10*0.0005
-# Density of plate
-variable	mydensity equal 2440.0
-# Elastic modulus of material
-variable	myE equal 72.0e9
-# Strain energy release rate at branching
-variable	myG equal 135.0
-# constant, but define it as a variable here
-variable    	pi equal 3.14159265358979323846
-
-units 		si
-boundary        s s s
-atom_style      peri
-atom_modify	map array
-variable 	myskin equal 2.0*${h}
-variable 	myskin equal 2.0*0.0005
-neighbor	${myskin} bin
-neighbor	0.001 bin
-
-lattice         sc $h
-lattice         sc 0.0005
-Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
-variable	myxmin equal 0.0
-variable	myxmax equal ${width}
-variable	myxmax equal 0.01975
-variable	myymin equal 0.0
-variable	myymax equal ${height}
-variable	myymax equal 0.01575
-variable	myzmin equal 0.0
-variable	myzmax equal ${depth}
-variable	myzmax equal 0.01225
-region          plate block 		${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 ${myymin} ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 ${myymax} ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 ${myzmin} ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 0 ${myzmax} 		units box
-region          plate block 		0 0.01975 0 0.01575 0 0.01225 		units box
-create_box      3 plate
-Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225)
-  2 by 2 by 1 MPI processor grid
-create_atoms    1 region plate
-Created 32000 atoms
-  Time spent = 0.0011344 secs
-
-
-pair_style      peri/pmb
-variable	myk equal (2.0/3.0)*${myE}
-variable	myk equal (2.0/3.0)*72000000000
-
-variable	myc equal ((18.0*${myk})/(${pi}*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(${pi}*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(3.14159265358979*(${delta}^4)))
-variable	myc equal ((18.0*48000000000)/(3.14159265358979*(0.0015^4)))
-variable	mydelta equal (${delta}+(${delta}/100.0))
-variable	mydelta equal (0.0015+(${delta}/100.0))
-variable	mydelta equal (0.0015+(0.0015/100.0))
-variable	mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta}))
-variable	mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015))
-
-variable	tmpvar1 equal ${myymax}-${crackheight}
-variable	tmpvar1 equal 0.01575-${crackheight}
-variable	tmpvar1 equal 0.01575-0.005
-variable	tmpvar2 equal 0.5*${width}
-variable	tmpvar2 equal 0.5*0.01975
-
-region		topleft  block 		0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 ${myymax} ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 ${myzmin} ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 0 ${myzmax} 		units box
-region		topleft  block 		0.0 0.009875 0.01075 0.01575 0 0.01225 		units box
-region		topright block 		${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 ${myymax} ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 0 ${myzmax} 		units box
-region		topright block 		0.009875 0.01975 0.01075 0.01575 0 0.01225 		units box
-set 		region topleft  type 2
-  5000 settings made for type
-set 		region topright type 3
-  5000 settings made for type
-pair_coeff      1 1 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 1 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      2 2 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      2 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      3 3 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      3 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      2 3 ${myc}        0.0 ${mys0} 0.0
-pair_coeff      2 3 5.43248872420337e+22        0.0 ${mys0} 0.0
-pair_coeff      2 3 5.43248872420337e+22        0.0 0.00102062072615966 0.0
-pair_coeff      1 2 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 2 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-pair_coeff      1 3 ${myc} ${mydelta} ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 ${mydelta} ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0
-pair_coeff      1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0
-set             group all density ${mydensity}
-set             group all density 2440
-  32000 settings made for density
-variable	myvolume equal ($h)^3
-variable	myvolume equal (0.0005)^3
-set             group all volume ${myvolume}
-set             group all volume 1.25e-10
-  32000 settings made for volume
-
-velocity        all set 0.0 0.0 0.0 sum no units box
-
-fix             F1 all nve
-
-compute         C1 all damage/atom
-
-velocity 	all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box
-velocity 	all ramp vx -10.0 10.0 x 0 ${myxmax} units box
-velocity 	all ramp vx -10.0 10.0 x 0 0.01975 units box
-
-variable	mystep equal 		0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/$h)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*${myvolume}))
-variable	mystep equal 		0.8*sqrt((2.0*2440)/(512*(5.43248872420337e+22/0.0005)*1.25e-10))
-timestep        ${mystep}
-timestep        2.11931492396226e-08
-thermo		20
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0.002515
-  ghost atom cutoff = 0.002515
-  binsize = 0.0012575, bins = 16 13 10
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) pair peri/pmb, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) fix PERI_NEIGH, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Peridynamic bonds:
-  total # of bonds = 3457032
-  bonds/atom = 108.032
-Per MPI rank memory allocation (min/avg/max) = 47.63 | 48.11 | 48.78 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0 2.0134233e+27            0            0 1.3342785e+09 2.4509971e+14 3.6292128e-06 
-      20 1.7695805e+27 1.6163291e+08            0 1.3343188e+09 2.1541601e+14 3.6292128e-06 
-      40 1.3041477e+27 4.6848143e+08            0 1.332729e+09 1.5875756e+14 3.6292128e-06 
-      60 9.8975313e+26 5.7284448e+08            0 1.2287455e+09 1.2048543e+14 3.6292128e-06 
-      80 9.3888573e+26 4.0928092e+08            0 1.0314725e+09 1.1429321e+14 3.6292128e-06 
-     100 8.3930314e+26 3.8522361e+08            0 9.4142265e+08 1.0217075e+14 3.6292128e-06 
-Loop time of 2.8928 on 4 procs for 100 steps with 32000 atoms
-
-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    | 2.7472     | 2.7951     | 2.8585     |   2.9 | 96.62
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.019592   | 0.083156   | 0.13278    |  17.0 |  2.87
-Output  | 0.00022125 | 0.00034326 | 0.00058961 |   0.0 |  0.01
-Modify  | 0.0083542  | 0.0089623  | 0.0095983  |   0.5 |  0.31
-Other   |            | 0.005276   |            |       |  0.18
-
-Nlocal:    8000 ave 8000 max 8000 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    5125 ave 5125 max 5125 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    1.6861e+06 ave 1.77502e+06 max 1.60625e+06 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-FullNghs:  3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 13488836
-Ave neighs/atom = 421.526
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:03

bench/POTENTIALS/log.16Mar18.protein.1

@@ -1,123 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Rhodopsin model
-
-units           real
-neighbor	2.0 bin
-neigh_modify    delay 5 every 1
-
-atom_style      full
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-improper_style  harmonic
-pair_style      lj/charmm/coul/long 8.0 10.0
-pair_modify     mix arithmetic
-kspace_style    pppm 1e-4
-
-read_data       data.protein
-  orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  8 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  2 = max impropers/atom
-  reading bonds ...
-  27723 bonds
-  reading angles ...
-  40467 angles
-  reading dihedrals ...
-  56829 dihedrals
-  reading impropers ...
-  1034 impropers
-  4 = max # of 1-2 neighbors
-  12 = max # of 1-3 neighbors
-  24 = max # of 1-4 neighbors
-  26 = max # of special neighbors
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-  1617 = # of size 2 clusters
-  3633 = # of size 3 clusters
-  747 = # of size 4 clusters
-  4233 = # of frozen angles
-fix             2 all npt temp 300.0 300.0 100.0 		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
-
-thermo_style    multi
-timestep        2.0
-
-run		100
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.248835
-  grid = 25 32 32
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0355478
-  estimated relative force accuracy = 0.000107051
-  using double precision FFTs
-  3d grid and FFT values/proc = 41070 25600
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 10 13 13
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/charmm/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 140 | 140 | 140 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =    -25356.2064 KinEng   =     21444.8313 Temp     =       299.0397 
-PotEng   =    -46801.0377 E_bond   =      2537.9940 E_angle  =     10921.3742 
-E_dihed  =      5211.7865 E_impro  =       213.5116 E_vdwl   =     -2307.8634 
-E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -149.3301 
-Volume   =    307995.0335 
----------------- Step      100 ----- CPU =     23.7567 (sec) ----------------
-TotEng   =    -25290.7386 KinEng   =     21591.9096 Temp     =       301.0906 
-PotEng   =    -46882.6482 E_bond   =      2567.9789 E_angle  =     10781.9556 
-E_dihed  =      5198.7493 E_impro  =       216.7863 E_vdwl   =     -1902.6458 
-E_coul   =    206659.5007 E_long   =   -270404.9733 Press    =         6.7898 
-Volume   =    308133.9933 
-Loop time of 23.7568 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.727 ns/day, 32.995 hours/ns, 4.209 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 17.905     | 17.905     | 17.905     |   0.0 | 75.37
-Bond    | 0.73417    | 0.73417    | 0.73417    |   0.0 |  3.09
-Kspace  | 1.4676     | 1.4676     | 1.4676     |   0.0 |  6.18
-Neigh   | 2.9907     | 2.9907     | 2.9907     |   0.0 | 12.59
-Comm    | 0.037427   | 0.037427   | 0.037427   |   0.0 |  0.16
-Output  | 0.00011754 | 0.00011754 | 0.00011754 |   0.0 |  0.00
-Modify  | 0.60985    | 0.60985    | 0.60985    |   0.0 |  2.57
-Other   |            | 0.01201    |            |       |  0.05
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    47958 ave 47958 max 47958 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 12028098
-Ave neighs/atom = 375.878
-Ave special neighs/atom = 7.43187
-Neighbor list builds = 11
-Dangerous builds = 0
-Total wall time: 0:00:24

bench/POTENTIALS/log.16Mar18.protein.4

@@ -1,123 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# Rhodopsin model
-
-units           real
-neighbor	2.0 bin
-neigh_modify    delay 5 every 1
-
-atom_style      full
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-improper_style  harmonic
-pair_style      lj/charmm/coul/long 8.0 10.0
-pair_modify     mix arithmetic
-kspace_style    pppm 1e-4
-
-read_data       data.protein
-  orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  32000 atoms
-  reading velocities ...
-  32000 velocities
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  8 = max angles/atom
-  scanning dihedrals ...
-  18 = max dihedrals/atom
-  scanning impropers ...
-  2 = max impropers/atom
-  reading bonds ...
-  27723 bonds
-  reading angles ...
-  40467 angles
-  reading dihedrals ...
-  56829 dihedrals
-  reading impropers ...
-  1034 impropers
-  4 = max # of 1-2 neighbors
-  12 = max # of 1-3 neighbors
-  24 = max # of 1-4 neighbors
-  26 = max # of special neighbors
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-  1617 = # of size 2 clusters
-  3633 = # of size 3 clusters
-  747 = # of size 4 clusters
-  4233 = # of frozen angles
-fix             2 all npt temp 300.0 300.0 100.0 		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
-
-thermo_style    multi
-timestep        2.0
-
-run		100
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.248835
-  grid = 25 32 32
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0355478
-  estimated relative force accuracy = 0.000107051
-  using double precision FFTs
-  3d grid and FFT values/proc = 13230 6400
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 10 13 13
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/charmm/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 49.07 | 49.17 | 49.46 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =    -25356.2064 KinEng   =     21444.8313 Temp     =       299.0397 
-PotEng   =    -46801.0377 E_bond   =      2537.9940 E_angle  =     10921.3742 
-E_dihed  =      5211.7865 E_impro  =       213.5116 E_vdwl   =     -2307.8634 
-E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -149.3301 
-Volume   =    307995.0335 
----------------- Step      100 ----- CPU =      6.3997 (sec) ----------------
-TotEng   =    -25290.7386 KinEng   =     21591.9096 Temp     =       301.0906 
-PotEng   =    -46882.6483 E_bond   =      2567.9789 E_angle  =     10781.9556 
-E_dihed  =      5198.7493 E_impro  =       216.7863 E_vdwl   =     -1902.6458 
-E_coul   =    206659.5007 E_long   =   -270404.9733 Press    =         6.7898 
-Volume   =    308133.9933 
-Loop time of 6.39977 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 2.700 ns/day, 8.889 hours/ns, 15.626 timesteps/s
-98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.4434     | 4.5321     | 4.6846     |   4.3 | 70.82
-Bond    | 0.17894    | 0.18568    | 0.19951    |   1.9 |  2.90
-Kspace  | 0.4651     | 0.61064    | 0.69123    |  11.1 |  9.54
-Neigh   | 0.7739     | 0.77394    | 0.774      |   0.0 | 12.09
-Comm    | 0.057676   | 0.069183   | 0.07901    |   3.0 |  1.08
-Output  | 5.6505e-05 | 6.6578e-05 | 9.4414e-05 |   0.0 |  0.00
-Modify  | 0.21444    | 0.21866    | 0.22524    |   0.9 |  3.42
-Other   |            | 0.009451   |            |       |  0.15
-
-Nlocal:    8000 ave 8143 max 7933 min
-Histogram: 1 2 0 0 0 0 0 0 0 1
-Nghost:    22733.5 ave 22769 max 22693 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    3.00702e+06 ave 3.0975e+06 max 2.96492e+06 min
-Histogram: 1 2 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 12028098
-Ave neighs/atom = 375.878
-Ave special neighs/atom = 7.43187
-Neighbor list builds = 11
-Dangerous builds = 0
-Total wall time: 0:00:06

bench/POTENTIALS/log.16Mar18.reax.1

@@ -1,86 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
-
-units		real
-atom_style	charge
-
-read_data	data.reax
-  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  58 atoms
-
-#replicate	7 8 10
-replicate	7 8 5
-  orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
-  1 by 1 by 1 MPI processor grid
-  16240 atoms
-  Time spent = 0.000834942 secs
-
-velocity	all create 300.0 9999
-
-pair_style	reax
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff      * * ffield.reax 1 2 3 4
-
-timestep	0.1
-fix		2 all nve
-
-thermo		10
-thermo_style	custom step temp ke pe pxx pyy pzz etotal
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 12 13 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes
-Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
-       0          300    14521.612   -1616144.2    22296.712   -29858.677    5721.0921   -1601622.5 
-      10    298.98728    14472.591   -1616093.9    21955.847   -24067.096     7389.148   -1601621.3 
-      20    294.76158    14268.045   -1615890.1    19179.258   -10513.494    10789.925     -1601622 
-      30    288.56967    13968.323   -1615591.2    13854.377      5833.02    13949.731   -1601622.9 
-      40    282.06725    13653.571   -1615278.2    6259.9845     19406.33    14947.939   -1601624.6 
-      50    274.84112    13303.787   -1614931.9   -2009.6832    26964.336    13346.855   -1601628.2 
-      60    266.20153    12885.585   -1614519.7   -8441.1641    28485.532    10195.429   -1601634.1 
-      70    259.17085    12545.262   -1614184.2   -11426.993    24941.516    6572.2953   -1601638.9 
-      80    259.73004     12572.33   -1614216.7   -10867.598    16928.461    3033.9021   -1601644.3 
-      90     269.2352    13032.431     -1614679   -7962.3129    4931.5317   -280.22164   -1601646.6 
-     100    280.67181    13586.024   -1615234.3   -3606.1519   -8769.8482   -2527.5887   -1601648.3 
-Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms
-
-Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 358.07     | 358.07     | 358.07     |   0.0 | 99.99
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.01623    | 0.01623    | 0.01623    |   0.0 |  0.00
-Output  | 0.0013328  | 0.0013328  | 0.0013328  |   0.0 |  0.00
-Modify  | 0.012679   | 0.012679   | 0.012679   |   0.0 |  0.00
-Other   |            | 0.006895   |            |       |  0.00
-
-Nlocal:    16240 ave 16240 max 16240 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    32428 ave 32428 max 32428 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 6699752
-Ave neighs/atom = 412.546
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:06:02

bench/POTENTIALS/log.16Mar18.reax.4

@@ -1,86 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
-
-units		real
-atom_style	charge
-
-read_data	data.reax
-  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  58 atoms
-
-#replicate	7 8 10
-replicate	7 8 5
-  orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
-  2 by 2 by 1 MPI processor grid
-  16240 atoms
-  Time spent = 0.000491619 secs
-
-velocity	all create 300.0 9999
-
-pair_style	reax
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff      * * ffield.reax 1 2 3 4
-
-timestep	0.1
-fix		2 all nve
-
-thermo		10
-thermo_style	custom step temp ke pe pxx pyy pzz etotal
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 12 13 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 35.58 | 35.68 | 35.77 Mbytes
-Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
-       0          300    14521.612   -1616144.1    22296.712   -29858.677    5721.0922   -1601622.5 
-      10    298.98728    14472.591   -1616093.8    21955.847   -24067.094     7389.149   -1601621.3 
-      20    294.76158    14268.044     -1615890    19179.258   -10513.494    10789.925     -1601622 
-      30    288.56967    13968.323   -1615591.2     13854.38    5833.0219    13949.731   -1601622.9 
-      40    282.06725    13653.571   -1615278.2     6259.981    19406.327    14947.938   -1601624.7 
-      50    274.84112    13303.787   -1614931.9   -2009.6844    26964.334    13346.855   -1601628.1 
-      60    266.20153    12885.585   -1614519.8   -8441.1628    28485.533    10195.428   -1601634.2 
-      70    259.17085    12545.262   -1614184.2   -11426.992    24941.517     6572.295     -1601639 
-      80    259.73004     12572.33   -1614216.8   -10867.596    16928.464    3033.9024   -1601644.5 
-      90     269.2352    13032.431     -1614679   -7962.3097    4931.5336   -280.21988   -1601646.5 
-     100    280.67181    13586.024   -1615234.3   -3606.1482   -8769.8463   -2527.5874   -1601648.3 
-Loop time of 97.054 on 4 procs for 100 steps with 16240 atoms
-
-Performance: 0.009 ns/day, 2695.944 hours/ns, 1.030 timesteps/s
-99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 94.83      | 95.764     | 96.883     |   9.2 | 98.67
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.16123    | 1.2801     | 2.2132     |  79.9 |  1.32
-Output  | 0.00056076 | 0.00066662 | 0.00095987 |   0.0 |  0.00
-Modify  | 0.0048354  | 0.0049006  | 0.0049515  |   0.1 |  0.01
-Other   |            | 0.004639   |            |       |  0.00
-
-Nlocal:    4060 ave 4080 max 4040 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    14972 ave 14992 max 14952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 7253988
-Ave neighs/atom = 446.674
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:01:38

bench/POTENTIALS/log.16Mar18.reaxc.1

@@ -1,93 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
-
-units		real
-atom_style	charge
-
-read_data	data.reax
-  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  58 atoms
-
-replicate	7 8 10
-  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
-  1 by 1 by 1 MPI processor grid
-  32480 atoms
-  Time spent = 0.00162625 secs
-
-velocity	all create 300.0 9999
-
-pair_style	reax/c NULL
-pair_coeff      * * ffield.reax C H O N
-
-timestep	0.1
-fix		1 all nve
-fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
-
-thermo		10
-thermo_style	custom step temp ke pe pxx pyy pzz etotal
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 12 13 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reax/c, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: half/ghost/bin/3d/newtoff
-      bin: standard
-  (2) fix qeq/reax, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 1727 | 1727 | 1727 Mbytes
-Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
-       0          300    29044.119   -3232140.8    22804.879   -29365.593    6302.5637   -3203096.6 
-      10    299.37479     28983.59   -3232075.2    21746.778    -23987.41    7610.2967   -3203091.6 
-      20     295.5855    28616.735   -3231710.1    18178.568   -10871.882    10603.247   -3203093.3 
-      30    289.48845    28026.457   -3231123.2    12146.362    4985.5572    13364.455   -3203096.8 
-      40    282.66404     27365.76   -3230467.5    4284.2794    18132.771    14133.719   -3203101.7 
-      50    274.97005    26620.876   -3229730.4     -3719.11    25519.692    12551.708   -3203109.5 
-      60    266.11301    25763.393   -3228883.8   -9271.4049    27307.216    9753.2509   -3203120.4 
-      70     259.3263    25106.346   -3228237.2   -11150.726    24238.382    6578.5306   -3203130.8 
-      80    260.33956    25204.444   -3228344.2   -9576.6006     16737.65    3454.5747   -3203139.7 
-      90    269.90199    26130.219   -3229275.5    -5906.376    5246.1572    467.31789   -3203145.3 
-     100    280.76717    27182.117   -3230330.6   -1363.8281   -8133.2509   -1689.7711   -3203148.5 
-Loop time of 437.886 on 1 procs for 100 steps with 32480 atoms
-
-Performance: 0.002 ns/day, 12163.512 hours/ns, 0.228 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 350.29     | 350.29     | 350.29     |   0.0 | 80.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.026264   | 0.026264   | 0.026264   |   0.0 |  0.01
-Output  | 0.0024614  | 0.0024614  | 0.0024614  |   0.0 |  0.00
-Modify  | 87.55      | 87.55      | 87.55      |   0.0 | 19.99
-Other   |            | 0.01296    |            |       |  0.00
-
-Nlocal:    32480 ave 32480 max 32480 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    45128 ave 45128 max 45128 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 12778082
-Ave neighs/atom = 393.414
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:07:24

bench/POTENTIALS/log.16Mar18.reaxc.4

@@ -1,93 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
-
-units		real
-atom_style	charge
-
-read_data	data.reax
-  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  58 atoms
-
-replicate	7 8 10
-  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
-  1 by 2 by 2 MPI processor grid
-  32480 atoms
-  Time spent = 0.000803709 secs
-
-velocity	all create 300.0 9999
-
-pair_style	reax/c NULL
-pair_coeff      * * ffield.reax C H O N
-
-timestep	0.1
-fix		1 all nve
-fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
-
-thermo		10
-thermo_style	custom step temp ke pe pxx pyy pzz etotal
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 12 13 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reax/c, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: half/ghost/bin/3d/newtoff
-      bin: standard
-  (2) fix qeq/reax, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 647 | 647 | 647 Mbytes
-Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
-       0          300    29044.119   -3232140.8    22804.879   -29365.593    6302.5638   -3203096.6 
-      10    299.37479     28983.59   -3232075.2    21746.773   -23987.409    7610.2911   -3203091.6 
-      20    295.58552    28616.737   -3231710.1    18178.576   -10871.874    10603.421   -3203093.3 
-      30    289.48843    28026.455   -3231123.3    12146.158    4985.3436    13364.461   -3203096.8 
-      40    282.66409    27365.764   -3230467.5    4284.5077    18133.151    14133.949   -3203101.7 
-      50    274.97008    26620.879   -3229730.3    -3718.536    25520.328    12552.195   -3203109.5 
-      60    266.11301    25763.393   -3228883.7   -9271.0381    27307.591    9753.5339   -3203120.4 
-      70    259.32631    25106.348   -3228237.1   -11150.314    24238.962    6578.8636   -3203130.8 
-      80    260.33966    25204.453   -3228344.1   -9575.5709    16738.467    3455.2525   -3203139.7 
-      90    269.90213    26130.231   -3229275.5   -5906.0456    5246.2122    467.43473   -3203145.2 
-     100    280.76727    27182.127   -3230330.6   -1363.1733   -8132.8726   -1689.3275   -3203148.4 
-Loop time of 128.275 on 4 procs for 100 steps with 32480 atoms
-
-Performance: 0.007 ns/day, 3563.196 hours/ns, 0.780 timesteps/s
-99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 92.314     | 97.932     | 103.53     |  44.1 | 76.34
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.039458   | 5.6409     | 11.263     | 184.0 |  4.40
-Output  | 0.00086117 | 0.0010868  | 0.0016167  |   0.9 |  0.00
-Modify  | 24.687     | 24.688     | 24.69      |   0.0 | 19.25
-Other   |            | 0.01323    |            |       |  0.01
-
-Nlocal:    8120 ave 8120 max 8120 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    21992 ave 21992 max 21992 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13930976
-Ave neighs/atom = 428.909
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:02:10

bench/POTENTIALS/log.16Mar18.rebo.1

@@ -1,87 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# REBO polyethelene benchmark
-
-units		    metal
-atom_style	    atomic
-
-read_data	    data.rebo
-  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  60 atoms
-
-replicate	    17 16 2
-  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
-  1 by 1 by 1 MPI processor grid
-  32640 atoms
-  Time spent = 0.00151849 secs
-
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
-
-pair_style	    rebo
-pair_coeff	    * * CH.airebo C H
-
-velocity	    all create 300.0 761341
-
-fix		    1 all nve
-timestep	    0.0005
-
-thermo		    10
-run		    100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.5
-  ghost atom cutoff = 6.5
-  binsize = 3.25, bins = 22 21 16
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300   -138442.48            0    -137176.8    2464.5258 
-      10    179.38052   -137930.92            0   -137174.12     15656.95 
-      20    206.87725   -138046.63            0   -137173.83   -24042.005 
-      30    150.80048   -137807.07            0   -137170.86   -16524.069 
-      40    173.25027      -137902            0   -137171.07   -5716.7297 
-      50    151.80552   -137812.01            0   -137171.55    3481.1096 
-      60    199.08762   -138013.46            0   -137173.53    17882.906 
-      70     217.8592   -138093.51            0   -137174.38   -12269.648 
-      80    202.37612   -138029.05            0   -137175.24   -7622.1573 
-      90      194.905   -137996.68            0    -137174.4   -32267.297 
-     100    185.17966   -137954.16            0    -137172.9   -6902.1493 
-Loop time of 5.17257 on 1 procs for 100 steps with 32640 atoms
-
-Performance: 0.835 ns/day, 28.737 hours/ns, 19.333 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.3427     | 3.3427     | 3.3427     |   0.0 | 64.62
-Neigh   | 1.7764     | 1.7764     | 1.7764     |   0.0 | 34.34
-Comm    | 0.017914   | 0.017914   | 0.017914   |   0.0 |  0.35
-Output  | 0.0011199  | 0.0011199  | 0.0011199  |   0.0 |  0.02
-Modify  | 0.024357   | 0.024357   | 0.024357   |   0.0 |  0.47
-Other   |            | 0.01004    |            |       |  0.19
-
-Nlocal:    32640 ave 32640 max 32640 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    26460 ave 26460 max 26460 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4902132
-Ave neighs/atom = 150.188
-Neighbor list builds = 9
-Dangerous builds = 0
-Total wall time: 0:00:05

bench/POTENTIALS/log.16Mar18.rebo.4

@@ -1,87 +0,0 @@
-LAMMPS (16 Mar 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# REBO polyethelene benchmark
-
-units		    metal
-atom_style	    atomic
-
-read_data	    data.rebo
-  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
-  1 by 1 by 4 MPI processor grid
-  reading atoms ...
-  60 atoms
-
-replicate	    17 16 2
-  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
-  2 by 2 by 1 MPI processor grid
-  32640 atoms
-  Time spent = 0.000838995 secs
-
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
-
-pair_style	    rebo
-pair_coeff	    * * CH.airebo C H
-
-velocity	    all create 300.0 761341
-
-fix		    1 all nve
-timestep	    0.0005
-
-thermo		    10
-run		    100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.5
-  ghost atom cutoff = 6.5
-  binsize = 3.25, bins = 22 21 16
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          300   -138442.48            0    -137176.8    2464.5258 
-      10    179.38052   -137930.92            0   -137174.12     15656.95 
-      20    206.87725   -138046.63            0   -137173.83   -24042.005 
-      30    150.80048   -137807.07            0   -137170.86   -16524.069 
-      40    173.25027      -137902            0   -137171.07   -5716.7297 
-      50    151.80552   -137812.01            0   -137171.55    3481.1096 
-      60    199.08762   -138013.46            0   -137173.53    17882.906 
-      70     217.8592   -138093.51            0   -137174.38   -12269.648 
-      80    202.37612   -138029.05            0   -137175.24   -7622.1573 
-      90      194.905   -137996.68            0    -137174.4   -32267.297 
-     100    185.17966   -137954.16            0    -137172.9   -6902.1493 
-Loop time of 1.52214 on 4 procs for 100 steps with 32640 atoms
-
-Performance: 2.838 ns/day, 8.456 hours/ns, 65.697 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.88531    | 0.90632    | 0.92546    |   1.6 | 59.54
-Neigh   | 0.53954    | 0.54258    | 0.54621    |   0.3 | 35.65
-Comm    | 0.035654   | 0.058364   | 0.079543   |   7.0 |  3.83
-Output  | 0.00048494 | 0.00065351 | 0.0011017  |   0.0 |  0.04
-Modify  | 0.0090034  | 0.0090633  | 0.0091114  |   0.0 |  0.60
-Other   |            | 0.005168   |            |       |  0.34
-
-Nlocal:    8160 ave 8163 max 8157 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost:    11605.8 ave 11615 max 11593 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 4902132
-Ave neighs/atom = 150.188
-Neighbor list builds = 9
-Dangerous builds = 0
-Total wall time: 0:00:01