forked from lijiext/lammps
Merge pull request #2114 from akohlmey/more-unittest-changes
More updates and corrections for unit tests
This commit is contained in:
Axel Kohlmeyer
GitHub
commit
d173ea4ad9
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@ -15,14 +15,35 @@ if(ENABLE_COVERAGE)
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gen_coverage_xml
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COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
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WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
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COMMENT "Generating XML Coverage Report..."
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COMMENT "Generating XML coverage report..."
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)
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set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html)
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add_custom_target(coverage_html_folder
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COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR})
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add_custom_target(
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gen_coverage_html
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COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
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COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html
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WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
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COMMENT "Generating HTML Coverage Report..."
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COMMENT "Generating HTML coverage report..."
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)
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add_dependencies(gen_coverage_html coverage_html_folder)
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add_custom_target(clean_coverage_html
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${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR}
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COMMENT "Deleting HTML coverage report..."
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)
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add_custom_target(reset_coverage
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${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda
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*/*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda
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*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda
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*/*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda
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WORKIND_DIRECTORY ${CMAKE_BINARY_DIR}
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COMMENT "Deleting coverage data files..."
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)
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add_dependencies(reset_coverage clean_coverage_html)
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endif()
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endif()
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@ -244,22 +244,35 @@ and working.
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of mis-compiled code (or undesired large of precision due to
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reordering of operations).
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------------
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Collect and visualize code coverage metrics
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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You can also collect code coverage metrics while running the tests by
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enabling coverage support during building.
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You can also collect code coverage metrics while running LAMMPS or the
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tests by enabling code coverage support during the CMake configuration:
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.. code-block:: bash
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-D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes
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-D ENABLE_COVERAGE=on # enable coverage measurements (off by default)
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This will also add the following targets to generate coverage reports
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after running the LAMMPS executable or the unit tests:
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This will instrument all object files to write information about which
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lines of code were accessed during execution in files next to the
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corresponding object files. These can be post-processed to visually
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show the degree of coverage and which code paths are accessed and which
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are not taken. When working on unit tests (see above), this can be
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extremely helpful to determine which parts of the code are not executed
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and thus what kind of tests are still missing. The coverage data is
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cumulative, i.e. new data is added with each new run.
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Enabling code coverage will also add the following build targets to
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generate coverage reports after running the LAMMPS executable or the
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unit tests:
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.. code-block:: bash
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make gen_coverage_html # generate coverage report in HTML format
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make gen_coverage_xml # generate coverage report in XML format
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make gen_coverage_html # generate coverage report in HTML format
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make gen_coverage_xml # generate coverage report in XML format
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make clean_coverage_html # delete folder with HTML format coverage report
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make reset_coverage # delete all collected coverage data and HTML output
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These reports require `GCOVR <https://gcovr.com/>`_ to be installed. The easiest way
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to do this to install it via pip:
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@ -267,3 +280,29 @@ to do this to install it via pip:
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.. code-block:: bash
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pip install git+https://github.com/gcovr/gcovr.git
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After post-processing with ``gen_coverage_html`` the results are in
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a folder ``coverage_html`` and can be viewed with a web browser.
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The images below illustrate how the data is presented.
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.. list-table::
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* - .. figure:: JPG/coverage-overview-top.png
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:target: JPG/coverage-overview-top.png
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Top of the overview page
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- .. figure:: JPG/coverage-overview-manybody.png
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:target: JPG/coverage-overview-manybody.png
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Styles with good coverage
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- .. figure:: JPG/coverage-file-top.png
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:target: JPG/coverage-file-top.png
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Top of individual source page
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- .. figure:: JPG/coverage-file-branches.png
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:target: JPG/coverage-file-branches.png
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Source page with branches
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Binary file not shown.
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After Width: | Height: | Size: 153 KiB |
Binary file not shown.
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After Width: | Height: | Size: 110 KiB |
Binary file not shown.
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After Width: | Height: | Size: 302 KiB |
Binary file not shown.
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After Width: | Height: | Size: 238 KiB |
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@ -1035,145 +1035,6 @@ void PairBOP::gneigh()
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/* ---------------------------------------------------------------------- */
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void PairBOP::theta()
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{
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int i,j,ii,jj,kk;
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int itype,jtype,i12;
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int temp_ij,temp_ik,temp_ijk;
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int n,nlocal,nall,ks;
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int nlisti;
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int *ilist;
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int *iilist;
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int **firstneigh;
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double rj2,rk2,rsq,ps;
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double rj1k1,rj2k2;
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double **x = atom->x;
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int *type = atom->type;
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nlocal = atom->nlocal;
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nall = nlocal+atom->nghost;
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ilist = list->ilist;
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firstneigh = list->firstneigh;
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if(update_list!=0)
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memory_theta_grow();
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else
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memory_theta_create();
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for (ii = 0; ii < nall; ii++) {
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if(ii<nlocal)
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i= ilist[ii];
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else
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i=ii;
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itype = map[type[i]]+1;
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iilist=firstneigh[i];
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nlisti=BOP_total[i];
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for(jj=0;jj<nlisti;jj++) {
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temp_ij=BOP_index[i]+jj;
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j=iilist[neigh_index[temp_ij]];
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jtype = map[type[j]]+1;
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if(itype==jtype)
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i12=itype-1;
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else if(itype<jtype)
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i12=itype*bop_types-itype*(itype+1)/2+jtype-1;
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else
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i12=jtype*bop_types-jtype*(jtype+1)/2+itype-1;
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if(i12>=npairs) {
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error->one(FLERR,"Too many atom pairs for pair bop");
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}
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disij[0][temp_ij]=x[j][0]-x[i][0];
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disij[1][temp_ij]=x[j][1]-x[i][1];
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disij[2][temp_ij]=x[j][2]-x[i][2];
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rsq=disij[0][temp_ij]*disij[0][temp_ij]
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+disij[1][temp_ij]*disij[1][temp_ij]
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+disij[2][temp_ij]*disij[2][temp_ij];
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rij[temp_ij]=sqrt(rsq);
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if(rij[temp_ij]<=rcut[i12])
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neigh_flag[temp_ij]=1;
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else
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neigh_flag[temp_ij]=0;
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if(rij[temp_ij]<=rcut3[i12])
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neigh_flag3[temp_ij]=1;
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else
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neigh_flag3[temp_ij]=0;
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ps=rij[temp_ij]*rdr[i12]+1.0;
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ks=(int)ps;
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if(nr-1<ks)
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ks=nr-1;
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ps=ps-ks;
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if(ps>1.0)
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ps=1.0;
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betaS[temp_ij]=((pBetaS3[i12][ks-1]*ps+pBetaS2[i12][ks-1])*ps+pBetaS1[i12][ks-1])*ps+pBetaS[i12][ks-1];
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dBetaS[temp_ij]=(pBetaS6[i12][ks-1]*ps+pBetaS5[i12][ks-1])*ps
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+pBetaS4[i12][ks-1];
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betaP[temp_ij]=((pBetaP3[i12][ks-1]*ps+pBetaP2[i12][ks-1])*ps
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+pBetaP1[i12][ks-1])*ps+pBetaP[i12][ks-1];
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dBetaP[temp_ij]=(pBetaP6[i12][ks-1]*ps+pBetaP5[i12][ks-1])*ps
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+pBetaP4[i12][ks-1];
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repul[temp_ij]=((pRepul3[i12][ks-1]*ps+pRepul2[i12][ks-1])*ps
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+pRepul1[i12][ks-1])*ps+pRepul[i12][ks-1];
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dRepul[temp_ij]=(pRepul6[i12][ks-1]*ps+pRepul5[i12][ks-1])*ps
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+pRepul4[i12][ks-1];
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}
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}
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for (ii = 0; ii < nall; ii++) {
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n=0;
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if(ii<nlocal)
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i= ilist[ii];
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else
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i=ii;
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iilist=firstneigh[i];
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nlisti=BOP_total[i];
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for(jj=0;jj<nlisti;jj++) {
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temp_ij=BOP_index[i]+jj;
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j=iilist[neigh_index[temp_ij]];
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rj2=rij[temp_ij]*rij[temp_ij];
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for(kk=jj+1;kk<nlisti;kk++) {
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if(cos_index[i]+n>=cos_total) {
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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temp_ik=BOP_index[i]+kk;
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temp_ijk=cos_index[i]+n;
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if(temp_ijk>=cos_total) {
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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rk2=rij[temp_ik]*rij[temp_ik];
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rj1k1=rij[temp_ij]*rij[temp_ik];
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rj2k2=rj1k1*rj1k1;
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if(temp_ijk>=cos_total) {
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij]
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*disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1;
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dcAng[temp_ijk][0][0]=(disij[0][temp_ik]*rj1k1-cosAng[temp_ijk]
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*disij[0][temp_ij]*rk2)/(rj2k2);
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dcAng[temp_ijk][1][0]=(disij[1][temp_ik]*rj1k1-cosAng[temp_ijk]
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*disij[1][temp_ij]*rk2)/(rj2k2);
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dcAng[temp_ijk][2][0]=(disij[2][temp_ik]*rj1k1-cosAng[temp_ijk]
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*disij[2][temp_ij]*rk2)/(rj2k2);
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dcAng[temp_ijk][0][1]=(disij[0][temp_ij]*rj1k1-cosAng[temp_ijk]
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*disij[0][temp_ik]*rj2)/(rj2k2);
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dcAng[temp_ijk][1][1]=(disij[1][temp_ij]*rj1k1-cosAng[temp_ijk]
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*disij[1][temp_ik]*rj2)/(rj2k2);
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dcAng[temp_ijk][2][1]=(disij[2][temp_ij]*rj1k1-cosAng[temp_ijk]
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*disij[2][temp_ik]*rj2)/(rj2k2);
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n++;
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairBOP::theta_mod()
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{
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if(update_list!=0)
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memory_theta_grow();
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else
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memory_theta_create();
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}
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/* ---------------------------------------------------------------------- */
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/* The formulation differs slightly to avoid negative square roots
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in the calculation of Sigma^(1/2) of (a) Eq. 6 and (b) Eq. 11 */
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@ -5556,26 +5417,6 @@ void _noopt PairBOP::read_table(char *filename)
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairBOP::cutoff(double rp,double vrcut,int mode,double r)
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{
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double tmp,tmp_beta,tmp_alpha,cut_store;
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if(mode==1) {
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tmp=(rsmall-rbig)*(r-rp)/(vrcut-rp)+rbig;
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cut_store=(erfc(tmp)-erfc(rsmall))/(erfc(rbig)-erfc(rsmall));
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}
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else {
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tmp_beta=log(log(rbig)/log(rsmall))/log(rp/vrcut);
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tmp_alpha=-log(rbig)/pow(rp,tmp_beta);
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cut_store=(exp(-tmp_alpha*pow(r,tmp_beta))-exp(-tmp_alpha*pow(vrcut
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,tmp_beta)))/(exp(-tmp_alpha*pow(rp,tmp_beta))-exp(-tmp_alpha
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*pow(vrcut,tmp_beta)));
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}
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return(cut_store);
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}
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/* ----------------------------------------------------------------------
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memory usage of local atom-based arrays
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------------------------------------------------------------------------- */
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@ -199,14 +199,11 @@ class PairBOP : public Pair {
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void setPrepul();
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void setSign();
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void gneigh();
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void theta();
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void theta_mod();
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double sigmaBo(int, int);
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double PiBo(int, int);
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void memory_theta_create();
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void memory_theta_destroy();
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void memory_theta_grow();
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double cutoff(double, double, int, double);
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void read_table(char *);
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void allocate();
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@ -207,15 +207,12 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
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for (auto& angle_coeff : cfg.angle_coeff) {
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command("angle_coeff " + angle_coeff);
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}
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for (auto& post_command : cfg.post_commands) {
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command(post_command);
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}
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command("run 0 post no");
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}
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// re-generate yaml file with current settings.
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void generate_yaml_file(const char *outfile, const TestConfig &config)
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@ -288,6 +285,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
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}
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writer.emit_block("angle_coeff", block);
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// equilibrium angle
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std::stringstream eqstr;
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eqstr << lmp->force->angle->equilibrium_angle(1);
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for (std::size_t i=1; i < config.angle_coeff.size(); ++i) {
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eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
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}
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writer.emit("equilibrium", eqstr.str());
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// extract
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block.clear();
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std::stringstream outstr;
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@ -445,67 +450,71 @@ TEST(AngleStyle, plain) {
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lmp = init_lammps(argc,argv,test_config,false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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f=lmp->atom->f;
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tag=lmp->atom->tag;
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stats.reset();
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
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// skip over these tests if newton bond is forced to be on
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if (lmp->force->newton_bond == 0) {
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f=lmp->atom->f;
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tag=lmp->atom->tag;
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stats.reset();
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
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}
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if (print_stats)
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std::cerr << "init_forces stats, newton off:" << stats << std::endl;
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angle = lmp->force->angle;
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stress = angle->virial;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
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if (print_stats)
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std::cerr << "init_stress stats, newton off:" << stats << std::endl;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
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if (print_stats)
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std::cerr << "init_energy stats, newton off:" << stats << std::endl;
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if (!verbose) ::testing::internal::CaptureStdout();
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run_lammps(lmp);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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f = lmp->atom->f;
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stress = angle->virial;
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stats.reset();
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
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}
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if (print_stats)
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std::cerr << "run_forces stats, newton off:" << stats << std::endl;
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|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
restart_lammps(lmp, test_config);
|
||||
|
|
@ -588,6 +597,7 @@ TEST(AngleStyle, omp) {
|
|||
::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
|
||||
std::string output = ::testing::internal::GetCapturedStdout();
|
||||
if (verbose) std::cout << output;
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles with /omp suffix\n"
|
||||
|
|
@ -683,72 +693,225 @@ TEST(AngleStyle, omp) {
|
|||
lmp = init_lammps(argc,argv,test_config,false);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
// skip over these tests if newton bond is forced to be on
|
||||
if (lmp->force->newton_bond == 0) {
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with angle style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.angle_style.substr(0,6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with angle style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.angle_style.substr(0,6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
};
|
||||
|
||||
TEST(AngleStyle, single) {
|
||||
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
|
||||
char **argv = (char **)args;
|
||||
int argc = sizeof(args)/sizeof(char *);
|
||||
|
||||
// create a LAMMPS instance with standard settings to detect the number of atom types
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
}
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
||||
// gather some information and skip if unsupported
|
||||
int nangletypes = lmp->atom->nangletypes;
|
||||
int molecular = lmp->atom->molecular;
|
||||
if (molecular != 1) {
|
||||
std::cerr << "Only simple molecular atom styles are supported\n";
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
||||
// utility lambda to improve readability
|
||||
auto command = [&](const std::string & line) {
|
||||
lmp->input->one(line.c_str());
|
||||
};
|
||||
|
||||
// now start over
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
command("clear");
|
||||
command("variable newton_bond delete");
|
||||
command("variable newton_bond index on");
|
||||
|
||||
command("variable input_dir index " + INPUT_FOLDER);
|
||||
|
||||
for (auto& pre_command : test_config.pre_commands) {
|
||||
command(pre_command);
|
||||
}
|
||||
|
||||
command("atom_style molecular");
|
||||
command("units ${units}");
|
||||
command("boundary p p p");
|
||||
command("newton ${newton_pair} ${newton_bond}");
|
||||
command("special_bonds lj/coul "
|
||||
"${bond_factor} ${angle_factor} ${dihedral_factor}");
|
||||
|
||||
command("atom_modify map array");
|
||||
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
|
||||
|
||||
char buf[10];
|
||||
std::string cmd("create_box 1 box");
|
||||
cmd += " angle/types ";
|
||||
snprintf(buf,10,"%d",nangletypes);
|
||||
cmd += buf;
|
||||
cmd += " extra/angle/per/atom 2";
|
||||
cmd += " extra/special/per/atom 2";
|
||||
command(cmd);
|
||||
|
||||
command("pair_style zero 8.0");
|
||||
command("pair_coeff * *");
|
||||
|
||||
command("angle_style " + test_config.angle_style);
|
||||
Angle *angle = lmp->force->angle;
|
||||
|
||||
for (auto& angle_coeff : test_config.angle_coeff) {
|
||||
command("angle_coeff " + angle_coeff);
|
||||
}
|
||||
|
||||
// create (only) three atoms and one angle
|
||||
command("mass * 1.0");
|
||||
command("create_atoms 1 single 5.0 -0.75 0.4 units box");
|
||||
command("create_atoms 1 single 5.5 0.25 -0.1 units box");
|
||||
command("create_atoms 1 single 5.0 0.75 0.4 units box");
|
||||
command("create_bonds single/angle 1 1 2 3");
|
||||
|
||||
for (auto& post_command : test_config.post_commands) {
|
||||
command(post_command);
|
||||
}
|
||||
|
||||
command("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
int idx1 = lmp->atom->map(1);
|
||||
int idx2 = lmp->atom->map(2);
|
||||
int idx3 = lmp->atom->map(3);
|
||||
double epsilon = test_config.epsilon;
|
||||
double eangle[4], esingle[4];
|
||||
|
||||
eangle[0] = angle->energy;
|
||||
esingle[0] = angle->single(1, idx1, idx2, idx3);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
command("displace_atoms all random 0.5 0.5 0.5 23456");
|
||||
command("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
idx1 = lmp->atom->map(1);
|
||||
idx2 = lmp->atom->map(2);
|
||||
idx3 = lmp->atom->map(3);
|
||||
eangle[1] = angle->energy;
|
||||
esingle[1] = angle->single(1, idx1, idx2, idx3);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
command("displace_atoms all random 0.5 0.5 0.5 456963");
|
||||
command("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
idx1 = lmp->atom->map(1);
|
||||
idx2 = lmp->atom->map(2);
|
||||
idx3 = lmp->atom->map(3);
|
||||
eangle[2] = angle->energy;
|
||||
esingle[2] = angle->single(1, idx1, idx2, idx3);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
command("displace_atoms all random 0.5 0.5 0.5 9726532");
|
||||
command("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
idx1 = lmp->atom->map(1);
|
||||
idx2 = lmp->atom->map(2);
|
||||
idx3 = lmp->atom->map(3);
|
||||
eangle[3] = angle->energy;
|
||||
esingle[3] = angle->single(1, idx1, idx2, idx3);
|
||||
|
||||
ErrorStats stats;
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[0], esingle[0], epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "single_energy stats:" << stats << std::endl;
|
||||
|
||||
int i = 0;
|
||||
for (auto &dist : test_config.equilibrium)
|
||||
EXPECT_NEAR(dist,angle->equilibrium_angle(++i),0.00001);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
}
|
||||
|
|
|
|||
|
|
@ -74,7 +74,7 @@ LAMMPS *init_lammps(int argc, char **argv,
|
|||
// check if prerequisite styles are available
|
||||
Info *info = new Info(lmp);
|
||||
int nfail = 0;
|
||||
for (auto prerequisite : cfg.prerequisites) {
|
||||
for (auto& prerequisite : cfg.prerequisites) {
|
||||
std::string style = prerequisite.second;
|
||||
|
||||
// this is a test for bond styles, so if the suffixed
|
||||
|
|
@ -207,11 +207,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
|
|||
for (auto& bond_coeff : cfg.bond_coeff) {
|
||||
command("bond_coeff " + bond_coeff);
|
||||
}
|
||||
|
||||
for (auto& post_command : cfg.post_commands) {
|
||||
command(post_command);
|
||||
}
|
||||
|
||||
command("run 0 post no");
|
||||
}
|
||||
|
||||
|
|
@ -227,7 +225,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
|
|||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto prerequisite : config.prerequisites) {
|
||||
for (auto& prerequisite : config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
}
|
||||
|
|
@ -255,21 +253,21 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
|
|||
|
||||
// prerequisites
|
||||
block.clear();
|
||||
for (auto prerequisite : config.prerequisites) {
|
||||
for (auto& prerequisite : config.prerequisites) {
|
||||
block += prerequisite.first + " " + prerequisite.second + "\n";
|
||||
}
|
||||
writer.emit_block("prerequisites", block);
|
||||
|
||||
// pre_commands
|
||||
block.clear();
|
||||
for (auto command : config.pre_commands) {
|
||||
for (auto& command : config.pre_commands) {
|
||||
block += command + "\n";
|
||||
}
|
||||
writer.emit_block("pre_commands", block);
|
||||
|
||||
// post_commands
|
||||
block.clear();
|
||||
for (auto command : config.post_commands) {
|
||||
for (auto& command : config.post_commands) {
|
||||
block += command + "\n";
|
||||
}
|
||||
writer.emit_block("post_commands", block);
|
||||
|
|
@ -282,15 +280,23 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
|
|||
|
||||
// bond_coeff
|
||||
block.clear();
|
||||
for (auto bond_coeff : config.bond_coeff) {
|
||||
for (auto& bond_coeff : config.bond_coeff) {
|
||||
block += bond_coeff + "\n";
|
||||
}
|
||||
writer.emit_block("bond_coeff", block);
|
||||
|
||||
// equilibrium distance
|
||||
std::stringstream eqstr;
|
||||
eqstr << lmp->force->bond->equilibrium_distance(1);
|
||||
for (std::size_t i=1; i < config.bond_coeff.size(); ++i) {
|
||||
eqstr << " " << lmp->force->bond->equilibrium_distance(i+1);
|
||||
}
|
||||
writer.emit("equilibrium", eqstr.str());
|
||||
|
||||
// extract
|
||||
block.clear();
|
||||
std::stringstream outstr;
|
||||
for (auto data : config.extract) {
|
||||
for (auto& data : config.extract) {
|
||||
outstr << data.first << " " << data.second << std::endl;
|
||||
}
|
||||
writer.emit_block("extract", outstr.str());
|
||||
|
|
@ -357,7 +363,7 @@ TEST(BondStyle, plain) {
|
|||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto prerequisite : test_config.prerequisites) {
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
}
|
||||
|
|
@ -444,67 +450,71 @@ TEST(BondStyle, plain) {
|
|||
lmp = init_lammps(argc,argv,test_config,false);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
// skip over these tests if newton bond is forced to be on
|
||||
if (lmp->force->newton_bond == 0) {
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
bond = lmp->force->bond;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
bond = lmp->force->bond;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
restart_lammps(lmp, test_config);
|
||||
|
|
@ -587,11 +597,12 @@ TEST(BondStyle, omp) {
|
|||
::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
|
||||
std::string output = ::testing::internal::GetCapturedStdout();
|
||||
if (verbose) std::cout << output;
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles with /omp suffix\n"
|
||||
"are not available in this LAMMPS configuration:\n";
|
||||
for (auto prerequisite : test_config.prerequisites) {
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
}
|
||||
|
|
@ -622,7 +633,6 @@ TEST(BondStyle, omp) {
|
|||
|
||||
Bond *bond = lmp->force->bond;
|
||||
double *stress = bond->virial;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
|
|
@ -682,69 +692,73 @@ TEST(BondStyle, omp) {
|
|||
lmp = init_lammps(argc,argv,test_config,false);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
// skip over these tests if newton bond is forced to be on
|
||||
if (lmp->force->newton_bond == 0) {
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
bond = lmp->force->bond;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with bond style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.bond_style.substr(0,6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
bond = lmp->force->bond;
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f = lmp->atom->f;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = bond->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with bond style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.bond_style.substr(0,6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
|
|
@ -760,10 +774,11 @@ TEST(BondStyle, single) {
|
|||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto prerequisite : test_config.prerequisites) {
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
}
|
||||
|
|
@ -786,8 +801,6 @@ TEST(BondStyle, single) {
|
|||
lmp->input->one(line.c_str());
|
||||
};
|
||||
|
||||
Bond *bond = lmp->force->bond;
|
||||
|
||||
// now start over
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
command("clear");
|
||||
|
|
@ -823,9 +836,9 @@ TEST(BondStyle, single) {
|
|||
command("pair_coeff * *");
|
||||
|
||||
command("bond_style " + test_config.bond_style);
|
||||
bond = lmp->force->bond;
|
||||
Bond *bond = lmp->force->bond;
|
||||
|
||||
for (auto bond_coeff : test_config.bond_coeff) {
|
||||
for (auto& bond_coeff : test_config.bond_coeff) {
|
||||
command("bond_coeff " + bond_coeff);
|
||||
}
|
||||
|
||||
|
|
@ -1005,6 +1018,10 @@ TEST(BondStyle, single) {
|
|||
if (print_stats)
|
||||
std::cerr << "single_energy stats:" << stats << std::endl;
|
||||
|
||||
int i = 0;
|
||||
for (auto &dist : test_config.equilibrium)
|
||||
EXPECT_NEAR(dist,bond->equilibrium_distance(++i),0.00001);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
|
|
|||
|
|
@ -1050,7 +1050,7 @@ TEST(PairStyle, single) {
|
|||
// create a LAMMPS instance with standard settings to detect the number of atom types
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
|
|
|
|||
|
|
@ -47,6 +47,7 @@ public:
|
|||
std::vector<std::string> angle_coeff;
|
||||
std::vector<std::string> dihedral_coeff;
|
||||
std::vector<std::string> improper_coeff;
|
||||
std::vector<double> equilibrium;
|
||||
std::vector<std::pair<std::string,int>> extract;
|
||||
int natoms;
|
||||
double init_energy;
|
||||
|
|
|
|||
|
|
@ -50,31 +50,21 @@ TestConfigReader::TestConfigReader(TestConfig & config)
|
|||
|
||||
consumers["bond_style"] = &TestConfigReader::bond_style;
|
||||
consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
|
||||
consumers["init_energy"] = &TestConfigReader::init_energy;
|
||||
consumers["run_energy"] = &TestConfigReader::run_energy;
|
||||
|
||||
consumers["angle_style"] = &TestConfigReader::angle_style;
|
||||
consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
|
||||
consumers["init_energy"] = &TestConfigReader::init_energy;
|
||||
consumers["run_energy"] = &TestConfigReader::run_energy;
|
||||
consumers["equilibrium"] = &TestConfigReader::equilibrium;
|
||||
}
|
||||
|
||||
void TestConfigReader::prerequisites(const yaml_event_t & event) {
|
||||
config.prerequisites.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
std::string key, value;
|
||||
|
||||
while(std::getline(data, line, '\n')) {
|
||||
std::size_t found = line.find_first_of(" \t");
|
||||
std::string key = line.substr(0,found);
|
||||
found = line.find_first_not_of(" \t",found);
|
||||
// skip invalid data
|
||||
if (found == std::string::npos) {
|
||||
std::cerr << "Skipping invalid prerequisite line:\n"
|
||||
<< line << std::endl;
|
||||
continue;
|
||||
}
|
||||
std::string value = line.substr(found,line.find_first_of(" \t",found));
|
||||
while(1) {
|
||||
data >> key >> value;
|
||||
if (data.eof()) break;
|
||||
config.prerequisites.push_back(std::make_pair(key,value));
|
||||
}
|
||||
}
|
||||
|
|
@ -118,12 +108,11 @@ void TestConfigReader::input_file(const yaml_event_t & event) {
|
|||
void TestConfigReader::extract(const yaml_event_t & event) {
|
||||
config.extract.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
||||
while (std::getline(data, line, '\n')) {
|
||||
std::size_t found = line.find_first_of(" \t");
|
||||
std::string name = line.substr(0,found);
|
||||
int value = atoi(line.substr(found).c_str());
|
||||
std::string name;
|
||||
int value;
|
||||
while(1) {
|
||||
data >> name >> value;
|
||||
if (data.eof()) break;
|
||||
config.extract.push_back(make_pair(name, value));
|
||||
}
|
||||
}
|
||||
|
|
@ -220,6 +209,17 @@ void TestConfigReader::angle_coeff(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::equilibrium(const yaml_event_t & event) {
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
config.equilibrium.clear();
|
||||
double value;
|
||||
while (1) {
|
||||
data >> value;
|
||||
if (data.eof()) break;
|
||||
config.equilibrium.push_back(value);
|
||||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::init_vdwl(const yaml_event_t & event) {
|
||||
config.init_vdwl = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -41,6 +41,7 @@ public:
|
|||
void bond_coeff(const yaml_event_t & event);
|
||||
void angle_style(const yaml_event_t & event);
|
||||
void angle_coeff(const yaml_event_t & event);
|
||||
void equilibrium(const yaml_event_t & event);
|
||||
void init_vdwl(const yaml_event_t & event);
|
||||
void init_coul(const yaml_event_t & event);
|
||||
void run_vdwl(const yaml_event_t & event);
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Tue May 19 19:19:41 202
|
||||
date_generated: Thu May 28 22:02:50 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -14,6 +14,7 @@ angle_coeff: ! |
|
|||
2 46.1 111.3 0.0 0.000
|
||||
3 40.0 120.0 35.0 2.410
|
||||
4 33.0 108.5 30.0 2.163
|
||||
equilibrium: 1.92161 1.94255 2.0944 1.89368
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 85.4248638845977
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Tue May 19 19:00:35 202
|
||||
date_generated: Thu May 28 22:02:43 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -14,6 +14,7 @@ angle_coeff: ! |
|
|||
2 45.0 111.0
|
||||
3 50.0 120.0
|
||||
4 100.0 108.5
|
||||
equilibrium: 1.92161 1.93732 2.0944 1.89368
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 41.530817896491
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
epsilon: 1.0e-14
|
||||
date_generated: Thu May 28 22:02:55 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
angle zero
|
||||
|
|
@ -14,6 +14,7 @@ angle_coeff: ! |
|
|||
2 111
|
||||
3 120
|
||||
4 108.5
|
||||
equilibrium: 1.92161 1.93732 2.0944 1.89368
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 0
|
||||
|
|
|
|||
|
|
@ -0,0 +1,90 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Thu May 28 06:23:01 202
|
||||
epsilon: 5e-12
|
||||
prerequisites: ! |
|
||||
pair eam/cd/old
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
change_box all x final 0 10 y final 0 10 z final 0 10
|
||||
input_file: in.metal
|
||||
pair_style: eam/cd/old
|
||||
pair_coeff: ! |
|
||||
* * FeCr.cdeam Fe Cr
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: -77.3566448928927
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01
|
||||
init_forces: ! |2
|
||||
8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01
|
||||
11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02
|
||||
13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01
|
||||
18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00
|
||||
29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01
|
||||
4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01
|
||||
9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02
|
||||
15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00
|
||||
22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02
|
||||
25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01
|
||||
3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01
|
||||
10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01
|
||||
16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01
|
||||
21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00
|
||||
26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00
|
||||
7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01
|
||||
12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01
|
||||
17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01
|
||||
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
|
||||
2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01
|
||||
19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01
|
||||
24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00
|
||||
27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02
|
||||
6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01
|
||||
20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01
|
||||
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
|
||||
5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01
|
||||
28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01
|
||||
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
|
||||
1 3.7750702521380647e-01 -1.2775122604877289e-02 -2.3192012230744505e-01
|
||||
14 4.9905260884493080e-01 -4.3548863736972288e-01 1.3704420563876023e+00
|
||||
23 1.2378195011832249e+00 1.8620934838003551e+00 -3.5755819804861416e-01
|
||||
run_vdwl: -77.5908146669562
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01
|
||||
run_forces: ! |2
|
||||
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
|
||||
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
|
||||
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
|
||||
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
|
||||
29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01
|
||||
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
|
||||
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
|
||||
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
|
||||
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
|
||||
25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01
|
||||
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
|
||||
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
|
||||
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
|
||||
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
|
||||
26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
|
||||
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
|
||||
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
|
||||
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
|
||||
30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
|
||||
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
|
||||
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
|
||||
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
|
||||
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
|
||||
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
|
||||
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
|
||||
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
|
||||
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
|
||||
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
|
||||
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
|
||||
1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01
|
||||
14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00
|
||||
23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01
|
||||
...
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Thu May 28 20:40:34 202
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair polymorphic
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
change_box all x final 0 18 y final 0 18 z final 0 18
|
||||
input_file: in.metal
|
||||
pair_style: polymorphic
|
||||
pair_coeff: ! |
|
||||
* * CuTa_eam.poly Cu Ta
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: -112.540387935517
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00
|
||||
init_forces: ! |2
|
||||
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
|
||||
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
|
||||
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
|
||||
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
|
||||
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
|
||||
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
|
||||
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
|
||||
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
|
||||
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
|
||||
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
|
||||
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
|
||||
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
|
||||
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
|
||||
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
|
||||
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
|
||||
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
|
||||
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
|
||||
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
|
||||
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
|
||||
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
|
||||
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
|
||||
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
|
||||
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
|
||||
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
|
||||
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
|
||||
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
|
||||
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
|
||||
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
|
||||
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
|
||||
1 5.1104047916067052e-01 -2.1939944684027357e-01 8.4576032874873946e-02
|
||||
14 1.6060668602637211e+00 -2.1413705272557282e+00 5.9289753074458167e+00
|
||||
23 1.2947086210718493e+00 5.5113080947221302e+00 -1.4581873447345914e+00
|
||||
run_vdwl: -114.579218859094
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
|
||||
run_forces: ! |2
|
||||
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
|
||||
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
|
||||
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
|
||||
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
|
||||
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
|
||||
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
|
||||
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
|
||||
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
|
||||
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
|
||||
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
|
||||
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
|
||||
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
|
||||
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
|
||||
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
|
||||
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
|
||||
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
|
||||
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
|
||||
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
|
||||
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
|
||||
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
|
||||
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
|
||||
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
|
||||
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
|
||||
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
|
||||
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
|
||||
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
|
||||
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
|
||||
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
|
||||
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
|
||||
1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02
|
||||
14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00
|
||||
23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00
|
||||
...
|
||||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
epsilon: 1.0e-13
|
||||
date_generated: Thu May 28 22:04:42 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
bond class2
|
||||
|
|
@ -15,6 +15,7 @@ bond_coeff: ! |
|
|||
3 1.3 299.67 -501.77 679.81
|
||||
4 1.2 345.00 -691.89 844.60
|
||||
5 0.97 532.50 -1282.90 2004.76
|
||||
equilibrium: 1.42 1.1 1.3 1.2 0.97
|
||||
extract: ! |
|
||||
r0 1
|
||||
natoms: 29
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
date_generated: Thu May 28 22:04:14 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -15,7 +15,8 @@ bond_coeff: ! |
|
|||
3 350.0 1.3
|
||||
4 650.0 1.2
|
||||
5 450.0 1.0
|
||||
extract: !
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
extract: ! |
|
||||
kappa 1
|
||||
r0 1
|
||||
natoms: 29
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
date_generated: Thu May 28 22:04:30 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -16,6 +16,7 @@ bond_coeff: ! |
|
|||
3 morse 7000.0 0.2 1.3
|
||||
4 harmonic 650.0 1.2
|
||||
5 harmonic 450.0 1.0
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 4.63957309438403
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
date_generated: Thu May 28 22:04:25 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -15,6 +15,7 @@ bond_coeff: ! |
|
|||
3 7000.0 0.2 1.3
|
||||
4 7500.0 0.4 1.2
|
||||
5 7000.0 0.3 1.0
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
extract: ! |
|
||||
r0 1
|
||||
natoms: 29
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Mon May 18 18:18:26 202
|
||||
epsilon: 1.0e-14
|
||||
date_generated: Thu May 28 22:03:25 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
bond zero
|
||||
|
|
@ -15,6 +15,7 @@ bond_coeff: ! |
|
|||
3 1.3
|
||||
4 1.2
|
||||
5 1.0
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
extract: ! |
|
||||
r0 1
|
||||
natoms: 29
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:13:46 202
|
||||
epsilon: 1e-7
|
||||
epsilon: 2e-7
|
||||
prerequisites: ! |
|
||||
pair airebo
|
||||
pre_commands: ! |
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 08:47:16 202
|
||||
epsilon: 1.0e-12
|
||||
date_generated: Wed May 27 20:55:13 202
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair bop
|
||||
pre_commands: ! |
|
||||
|
|
@ -13,145 +13,145 @@ post_commands: ! |
|
|||
input_file: in.manybody
|
||||
pair_style: bop
|
||||
pair_coeff: ! |
|
||||
* * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te
|
||||
* * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: 364.079153050312
|
||||
init_coul: -362.149690315186
|
||||
init_vdwl: 339.733829635833
|
||||
init_coul: -368.231322836704
|
||||
init_stress: ! |2-
|
||||
3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00
|
||||
2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00
|
||||
init_forces: ! |2
|
||||
2 -6.7657618631759320e+00 -1.9714098031450331e+00 -1.9574584176744636e+00
|
||||
4 1.0073795610759633e+00 7.5990103200194462e-02 -5.8614142738747335e+00
|
||||
5 -9.6916612925424761e-01 -5.7449962139494515e+00 6.5347260611804403e-01
|
||||
9 -4.7372121746239149e+00 -3.6913333483613084e+00 -4.6722330861953925e+00
|
||||
10 6.5517587473301320e-01 -1.7923448826721364e+00 -3.3434598459917941e+00
|
||||
13 -2.7112085630579242e-03 6.8277139871033308e+00 -2.2967681340898873e+00
|
||||
11 3.8967108732919096e+00 -7.4863880154293847e+00 2.7429474841013213e+00
|
||||
12 -6.0786679901186860e+00 -6.5606904870075722e+00 -7.0097334945819778e+00
|
||||
19 -1.7051822875205003e+00 -2.4963962264706905e+00 -1.0171419383091147e+00
|
||||
21 5.2535601695601941e-01 -1.1442379692370610e+00 -7.5688704498758330e+00
|
||||
8 2.2991025920759403e+00 3.2348220076122085e+00 -4.2554181134301299e+00
|
||||
29 -2.9515619067627727e+00 3.6964468816763860e+00 -6.1091411229897217e+00
|
||||
16 3.4260526614622595e+00 -1.3582336844726486e+00 8.0004094028242871e+00
|
||||
27 2.9076777081348526e+00 -7.2234664630934009e-01 2.5896765519829730e+00
|
||||
17 6.3109121239111241e+00 5.4271391393203663e+00 -5.0896847619900853e+00
|
||||
18 -5.6029679425178438e+00 3.2287653035761439e+00 2.4808240180642303e+00
|
||||
24 5.4793943041977211e-02 -5.3091883236113424e-01 -3.9702491353797651e+00
|
||||
26 -7.6538149065316063e-01 -8.0209393058521639e-01 1.5253821301928547e+00
|
||||
32 -3.1641759637807927e+00 -3.8887179334672979e+00 3.6371024153362974e+00
|
||||
3 7.2828945770122666e-01 5.0746746934603495e+00 -5.2357860370670162e-01
|
||||
1 2.9878128835774347e+00 3.6232079193306399e+00 -3.4190494158568923e+00
|
||||
36 9.4554100886202516e-02 -4.0632108448704152e+00 7.5162502634858575e-02
|
||||
37 -5.4896426605849733e+00 3.3497073647069810e+00 -2.4858333711053930e+00
|
||||
7 -4.5026815551032362e+00 -4.9146963782824402e+00 1.4532565381955123e+00
|
||||
41 -7.9419395483959665e-01 -3.7177238164899422e+00 -4.1004039149083282e-01
|
||||
45 -1.8023567510083716e+00 1.0484554921422611e+00 -4.5031991967635960e+00
|
||||
15 -2.6550018749979118e+00 7.4116035524664472e+00 -4.8785640639793701e+00
|
||||
44 5.0745595651603175e+00 -5.3222158275140954e+00 1.1433849398407878e+00
|
||||
33 5.2740664364980301e+00 -5.9924587745178206e+00 6.9488645221507763e+00
|
||||
6 -9.6846313530244921e-01 4.7063849616364610e+00 1.7080520383161544e+00
|
||||
49 -6.4790387967623753e+00 -5.1067927650861664e+00 -5.8398039126287351e+00
|
||||
53 3.0358696560082143e+00 4.1465981272189882e+00 2.4970205255104476e+00
|
||||
14 -2.2007084555052439e+00 5.5889331094398349e+00 1.1645038686485254e+00
|
||||
23 3.3428784301885011e+00 5.6055975388833144e+00 1.8288572266250294e+00
|
||||
40 6.1487390491364913e+00 -3.1471194692615514e+00 -2.0061243219260261e+00
|
||||
57 6.6864389377393674e-01 -1.4293143155631594e+00 -6.5820341835587970e-01
|
||||
61 -1.4122995154977305e+00 3.3786882898898583e+00 -2.0026259570256739e+00
|
||||
31 2.8235069055251558e+00 1.0029513917910076e+00 8.9676078912529833e-01
|
||||
48 4.1918055806946262e+00 2.0896352886038452e+00 -1.8960857449914978e+00
|
||||
22 -8.8688410254286989e+00 5.9931333032237175e+00 -4.5163300472689407e+00
|
||||
52 5.8245504749275669e+00 -5.6694210051322145e+00 6.3767288732700305e+00
|
||||
30 -2.1733428452088170e+00 4.4305531038524091e+00 -1.6142368233992368e+00
|
||||
56 -1.6711637522303655e+00 5.6437624670000481e+00 -1.7966404860118679e+00
|
||||
60 -2.5613653424537404e+00 -7.4496034384791576e+00 -3.6119241718702568e+00
|
||||
64 6.1865871833238231e+00 6.6770194193023533e+00 7.0072357693189105e+00
|
||||
35 2.7108219798661657e+00 -5.7229975437790408e+00 2.7804868821946576e+00
|
||||
39 4.9976230161028468e-01 1.4057044143573156e+00 1.7075684778185964e+00
|
||||
42 -5.9251395098072077e+00 -3.0589360944757233e+00 -2.1037057648428517e-01
|
||||
43 -3.1937882823257886e-02 -9.3088887425344939e+00 5.5939077706891682e-01
|
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|
||||
41 -3.9392661479233299e-01 -3.6326650788264541e+00 -4.4852960786515211e-02
|
||||
45 -2.0903024652290947e+00 6.5403696832838498e-01 -3.8954629800648335e+00
|
||||
15 -1.8847664851218144e+00 6.6312098846629608e+00 -3.8884149600049422e+00
|
||||
44 5.0531181537102166e+00 -3.4334901733861405e+00 9.3114428555247419e-01
|
||||
33 4.5215187429555277e+00 -5.1886187743287877e+00 5.8085608076614106e+00
|
||||
6 1.8737050995498130e-02 4.4376121957876951e+00 1.8870203152016429e+00
|
||||
49 -5.9485520777752026e+00 -5.5665450586946150e+00 -6.0830757377442710e+00
|
||||
53 3.0848111502772113e+00 3.8405885878548869e+00 2.7427754922007561e+00
|
||||
14 -2.3949790895045791e+00 5.1078232404778783e+00 1.1090928235716313e+00
|
||||
23 3.3946219231880281e+00 5.1554894158129567e+00 1.4001045047031935e+00
|
||||
40 6.1442830836550728e+00 -2.5948798656177550e+00 -2.2293415126040563e+00
|
||||
57 3.5395757614019313e-01 -3.0475765881143806e+00 -5.9029962853607421e-01
|
||||
61 -1.2744632882178495e+00 2.9325120669119698e+00 -1.6224561254464971e+00
|
||||
31 2.9122176189253612e+00 6.8463354598274240e-01 9.6539522572680381e-01
|
||||
48 2.9273899954311946e+00 1.3452816241286942e+00 -1.2628885222097392e+00
|
||||
22 -7.0420904760678154e+00 4.8874483918285243e+00 -4.2523907014654894e+00
|
||||
52 5.4306396741489111e+00 -3.1496371163570522e+00 5.4598735627672799e+00
|
||||
30 -1.7631227690722784e+00 2.4014697413552710e+00 -1.3580540782727011e+00
|
||||
56 -1.4207198828513452e+00 3.0787883554068443e+00 -1.5334043620685021e+00
|
||||
60 -2.7430036755452867e+00 -4.7959755743412966e+00 -3.6589121362809793e+00
|
||||
64 5.2745493408596680e+00 5.2305891172169332e+00 5.6658788951829120e+00
|
||||
35 2.4928765089432634e+00 -5.3448694059941877e+00 2.3887118108529313e+00
|
||||
39 4.7796063099958055e-02 1.0725963032581594e+00 1.7181088217424652e+00
|
||||
42 -5.5692649798368743e+00 -1.6821639303091762e+00 -1.6723324968033218e-01
|
||||
43 -1.4424925399687047e-01 -8.5523666921010619e+00 4.5258384510590621e-01
|
||||
47 2.8527903759034379e+00 2.2528612008427649e+00 6.0359906613190466e+00
|
||||
34 2.9635654591320097e+00 4.5094070096428251e-01 -3.4863299140598214e-01
|
||||
38 -4.4510095261199589e-01 -2.0519825732102226e+00 9.2628347441614856e-01
|
||||
51 -2.2828573674769213e+00 2.7781767264767150e+00 5.5620675245726012e+00
|
||||
46 -2.4348265082156259e-01 -2.4117878531942281e+00 7.4570747320737123e+00
|
||||
55 1.9489480373191797e-02 -3.7664964421140614e+00 -3.5726411020126752e+00
|
||||
59 4.4138648986537783e+00 7.4012459625505356e-01 -2.5604939889732048e+00
|
||||
63 8.3675946045751228e+00 -1.0836984638943927e+00 -3.0411489023050922e+00
|
||||
50 -3.8404253960403993e+00 1.8877511590750304e+00 2.5404296022143984e+00
|
||||
54 3.7304377536521460e-01 1.0130983067357455e+00 2.2264278235622006e-01
|
||||
58 3.5290378879387294e+00 1.0620195995436412e+00 6.3876917379625520e-01
|
||||
62 -2.9013359109981898e+00 4.7074815481252905e+00 -2.3570644684369930e+00
|
||||
25 1.1155416794510971e+00 -1.7075022097207639e+00 4.4944420039447115e+00
|
||||
20 -4.3187029083473529e+00 5.0333583520922209e+00 5.2930036036827008e+00
|
||||
28 -2.0038065158576912e+00 7.4961629598766333e-01 8.7125788243024953e+00
|
||||
...
|
||||
|
|
|
|||
|
|
@ -0,0 +1,157 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 21:24:18 202
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair bop
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
comm_modify cutoff 14.0
|
||||
post_commands: ! |
|
||||
change_box all x final 0 14 y final 0 14 z final 0 14
|
||||
input_file: in.manybody
|
||||
pair_style: bop save
|
||||
pair_coeff: ! |
|
||||
* * GaAs.bop.table Ga Ga Ga Ga As As As As
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: 229.502330049105
|
||||
init_coul: -360.686843310281
|
||||
init_stress: ! |2-
|
||||
9.8370636261617548e+01 1.0009271927427929e+02 9.8087673650799545e+01 -4.9666892788617059e+00 3.2480551415561195e+01 2.9884184142795789e-01
|
||||
init_forces: ! |2
|
||||
2 -1.8263567394371500e+00 -1.4180608690010226e+00 -1.1411979976674089e+00
|
||||
4 5.0719016091806335e-01 -1.8057237340563612e-01 -1.0962975623380717e+00
|
||||
5 -6.7895029755583602e-01 -1.1580184070865132e+00 1.0818217940471213e-01
|
||||
9 -1.8693470551310727e+00 -1.2573015652812067e+00 -1.7447668003980394e+00
|
||||
10 5.7344802761954361e-02 -2.0806591931751330e+00 -2.2262743599885200e+00
|
||||
13 -2.4770517088274593e-01 4.4980575375194309e+00 -1.6377667054880565e+00
|
||||
11 2.5047344239743370e+00 -3.4373732553424845e+00 2.1244778732828440e+00
|
||||
12 -3.8636884971528436e+00 -4.3108978790114660e+00 -3.1418220562973738e+00
|
||||
19 -1.0198800384860394e+00 -2.6761322253962025e+00 -3.3752922644567274e-01
|
||||
21 -3.3298325356360209e-01 -3.8359267846884343e-01 -2.4806772337379965e+00
|
||||
8 6.1798335543716698e-01 1.1820243894248470e+00 -1.7194019919057053e+00
|
||||
29 -1.9945147130630443e+00 2.0803903462660407e+00 -2.2949545520905996e+00
|
||||
16 1.4206310073812822e+00 -2.4085434647313092e-01 4.1430359498826812e+00
|
||||
27 2.0068541740671089e+00 7.4395140739738241e-01 2.3459485096441921e+00
|
||||
17 3.0229948833836806e+00 2.6748936562210877e+00 -2.3005394630036706e+00
|
||||
18 -1.2210285062801753e+00 1.3155928491394759e+00 1.2686961377008017e+00
|
||||
24 8.2638670208218620e-02 7.4144365811842625e-02 2.0666734068897675e-02
|
||||
26 2.7093549436023746e-02 -6.9271060385762451e-01 1.2566811127273807e+00
|
||||
32 -1.1595965681352090e-01 -1.3976800635927192e-01 1.3224245455988184e-01
|
||||
3 8.2873058770991515e-01 9.3748007320394444e-01 -7.7535951065591868e-01
|
||||
1 1.1595965681352090e-01 1.3976800635927192e-01 -1.3224245455988184e-01
|
||||
36 -1.5234174848921145e-01 -2.9408786312426165e+00 -2.1961904356420331e-01
|
||||
37 -1.3486114100020841e+00 1.1087408367864624e+00 -1.3777395790432716e+00
|
||||
7 -1.3847541000785899e+00 -1.6046313040626370e+00 2.5262726038150296e+00
|
||||
41 -3.5708864948996127e-01 -3.5940473779357168e-01 -5.4409457293803098e-01
|
||||
45 -2.1641827357075734e+00 1.3307244288035727e+00 -3.4942166132949914e+00
|
||||
15 -2.2171765787184574e+00 3.6547208095766375e+00 -1.9122298110085372e+00
|
||||
44 3.5025068376725392e+00 -3.4617648386702573e+00 1.6106876842359206e+00
|
||||
33 2.0266642505183672e+00 -2.6151288802501806e+00 2.5974523746415268e+00
|
||||
6 -3.4842674703718884e-01 3.9043095404011803e+00 1.5983721408115077e+00
|
||||
49 -2.7992316142200173e+00 -3.4205797218301242e+00 -3.5748188465203090e+00
|
||||
53 2.7070516292437072e+00 2.9398311720118095e+00 1.6434285984414441e+00
|
||||
14 -1.8177844790510349e+00 4.1434377791796457e+00 8.1493072449443904e-01
|
||||
23 2.5610315795839864e+00 3.8836155348401404e+00 9.9814813230913091e-01
|
||||
40 4.6986931841003567e+00 -1.9976837829184362e+00 -2.3125763095944700e+00
|
||||
57 9.0474073001001146e-02 -1.0601913072984239e+00 -3.2960174902767808e-01
|
||||
61 -1.6988167265427365e+00 1.8269669536015463e+00 -1.3720117275573034e+00
|
||||
31 -1.9511654550951410e-01 3.8023218952608451e-01 4.2356012115267899e-01
|
||||
48 1.5249422172107330e+00 7.5787368686969489e-02 4.4491770840391194e-02
|
||||
22 -5.0430988309384253e+00 3.7020413609545004e+00 -3.8366800609269323e+00
|
||||
52 4.3088244010357961e+00 -4.4356698267659249e+00 3.9254257628894274e+00
|
||||
30 -1.3826582975741704e+00 1.0400985651230477e+00 -1.2260786047796837e+00
|
||||
56 -1.0555049620942776e+00 1.3079942977807582e+00 -1.0745752137552673e+00
|
||||
60 -1.6962505059009771e+00 -4.6137790972044801e+00 -2.1705934346532421e+00
|
||||
64 3.0808261336511231e+00 3.1413604768568071e+00 3.1108884069467564e+00
|
||||
35 1.3959955882157520e+00 -8.4631665492868635e-01 1.6674810145319829e+00
|
||||
39 6.2820048659314787e-01 8.4229042021358932e-02 -1.0525117161665161e+00
|
||||
42 -4.3799230472689930e+00 -1.4432995671646112e+00 2.8942575671754828e-01
|
||||
43 5.8738872271264875e-01 -4.0150410920217450e+00 8.4856684462307697e-01
|
||||
47 1.9530970591294399e+00 1.4187167780538439e+00 1.6133000921150709e+00
|
||||
34 2.7626798587583837e-02 1.9334244652182114e-02 1.7419395950024935e-01
|
||||
38 -2.1970789600406074e-01 -4.6762524302687118e-02 2.2021579972798938e-01
|
||||
51 -1.8186738648918022e+00 2.0272296035989621e+00 4.2937244752484158e+00
|
||||
46 -7.1460784727451476e-01 -1.3596469452119908e+00 4.9033501008237304e+00
|
||||
55 6.7576842217513966e-01 -3.1074132695932213e+00 -3.3864997798374872e+00
|
||||
59 2.9787943807382571e+00 1.6957261296696793e+00 -2.6807679537178868e+00
|
||||
63 3.7475032428567294e+00 -1.2789954722960686e+00 -1.6076519751193632e+00
|
||||
50 -1.3170106211213679e+00 1.1217072289962471e+00 9.7546031986257298e-01
|
||||
54 2.8650966177596177e-01 -7.2293610544508791e-01 1.0058639724555830e-01
|
||||
58 3.1128109616492874e+00 -5.8959484660624151e-01 8.5372265373140332e-01
|
||||
62 -2.1820541673479572e+00 2.4884510598694281e+00 -1.7590338866984598e+00
|
||||
25 2.1421443829733200e-01 -3.0491955555929523e-01 1.3612216311080305e+00
|
||||
20 -3.0135333842372920e+00 3.0475984378967742e+00 2.5905800789514295e+00
|
||||
28 -8.2411065297393349e-01 2.1142309379385305e-01 4.3747123967438419e+00
|
||||
run_vdwl: 225.483123234619
|
||||
run_coul: -358.525864873204
|
||||
run_stress: ! |2-
|
||||
9.2708340634004202e+01 9.4567250047602442e+01 9.3542392878203984e+01 -3.5188898428941879e+00 2.9172111770024983e+01 2.5838714184808751e+00
|
||||
run_forces: ! |2
|
||||
2 -1.7952445271246664e+00 -1.4218851239799628e+00 -1.1587702523913164e+00
|
||||
4 8.3608443721893311e-01 -2.9300301286855118e-01 -1.1300615346589309e+00
|
||||
5 -8.0974284598680624e-01 -1.1743905637767758e+00 2.1194443649806144e-01
|
||||
9 -2.1137406565834995e+00 -1.1189587128414018e+00 -1.8438345474652282e+00
|
||||
10 -4.6803591985296066e-02 -1.9385835289305713e+00 -1.5715631476098573e+00
|
||||
13 3.9516728015980274e-01 3.9884977620308151e+00 -1.3897244200262227e+00
|
||||
11 2.1224282563066663e+00 -2.9696720334420705e+00 1.8102331225775177e+00
|
||||
12 -3.5004456137542599e+00 -3.8012444953626483e+00 -2.6619954059079718e+00
|
||||
19 -1.1827353281628663e+00 -2.7464995051745813e+00 -3.6513716492539117e-01
|
||||
21 -1.3429601822013132e-01 -5.1202911643149118e-01 -2.5076125153203370e+00
|
||||
8 5.2713815910806328e-01 1.1469424140595932e+00 -1.7206517405282333e+00
|
||||
29 -1.8897897534108272e+00 1.9770299404566545e+00 -2.2761449369499362e+00
|
||||
16 1.3574951697085507e+00 -3.5051996831920607e-01 3.5716346025832233e+00
|
||||
27 1.9754081314959220e+00 5.5512144980327649e-01 2.1965106618877410e+00
|
||||
17 2.6289345928448711e+00 2.3763340923405312e+00 -2.0313511348228737e+00
|
||||
18 -1.3798861331946473e+00 1.3762714646580598e+00 1.2919153852528387e+00
|
||||
24 3.3664631526424588e-01 -1.5598462775154304e-01 -1.6158927212020158e-01
|
||||
26 -9.1319903515587442e-02 -4.9365927912993712e-01 1.2865878118928920e+00
|
||||
32 -5.2461464343452280e-02 -6.3445874771083419e-02 6.0047690872422295e-02
|
||||
3 5.5478781578872816e-01 1.0166262832007475e+00 -4.9270600194063685e-01
|
||||
1 5.2461464343452280e-02 6.3445874771083419e-02 -6.0047690872422295e-02
|
||||
36 -4.7957755204510966e-01 -2.6483422747174021e+00 -5.3805190516420609e-01
|
||||
37 -1.2572679750686964e+00 9.6992929966066066e-01 -1.2270961498140143e+00
|
||||
7 -1.1517087766541612e+00 -1.3245607639320900e+00 2.1503751717710062e+00
|
||||
41 -1.4701041079431029e-01 -2.3080938022581338e-01 -3.2673541047210419e-01
|
||||
45 -2.2413643960036964e+00 8.0325775766222773e-01 -3.0500826497180862e+00
|
||||
15 -1.9891876262290782e+00 3.2416687992734254e+00 -1.5262610748773309e+00
|
||||
44 3.3056208366847240e+00 -3.1571749982962367e+00 1.1182639533515728e+00
|
||||
33 1.7888171042420402e+00 -2.2881077231541429e+00 2.2107802977083013e+00
|
||||
6 1.2489390499997166e-01 3.6849603458227351e+00 1.6822337738199962e+00
|
||||
49 -2.9994424951631067e+00 -3.4664174572228661e+00 -3.5674747455451401e+00
|
||||
53 2.8124956399141539e+00 2.9660559514684497e+00 2.0685373458888394e+00
|
||||
14 -1.9138573726925181e+00 3.8523404640765238e+00 7.5928353092630863e-01
|
||||
23 2.5768083422823507e+00 3.8533003897315776e+00 9.5312752430003289e-01
|
||||
40 4.6449644387898941e+00 -1.6920062703763807e+00 -2.1914395923558603e+00
|
||||
57 5.1553323845256911e-02 -1.3671813398210970e+00 -3.8987060991398564e-01
|
||||
61 -1.5348486017580774e+00 1.8011009782375174e+00 -1.2455408136685975e+00
|
||||
31 -1.0066976443270784e-01 4.4203964938993617e-01 4.3880141855445942e-01
|
||||
48 1.4535565137158473e+00 2.5952187241157976e-01 -3.3210475966326744e-02
|
||||
22 -4.4355917278004471e+00 3.3178935668910494e+00 -3.2692290811528362e+00
|
||||
52 3.8934964666261980e+00 -3.6369191438635475e+00 3.3519451907149684e+00
|
||||
30 -1.2621388545199415e+00 8.1319864719143164e-01 -1.1462593883015966e+00
|
||||
56 -9.6853921654063602e-01 9.6676984125909227e-01 -9.6934788270562888e-01
|
||||
60 -1.8398166572824817e+00 -4.3838737927324054e+00 -2.2439588488613342e+00
|
||||
64 3.0311416397213189e+00 3.1186981920332699e+00 3.0736206205182972e+00
|
||||
35 1.3411637976344630e+00 -7.0966057217261513e-01 1.6154129097815140e+00
|
||||
39 5.2435475770006990e-01 9.7036165266308726e-03 -1.0441916236238242e+00
|
||||
42 -4.0727737583055967e+00 -1.6478523453785263e+00 1.4125120578899897e-01
|
||||
43 3.7242001529259333e-01 -3.5616918801080111e+00 6.2600470217084692e-01
|
||||
47 1.8346387590092910e+00 1.2824286835337535e+00 1.6235696472149697e+00
|
||||
34 1.2954727830525320e-01 -6.0200675544908475e-02 1.8457241518256831e-01
|
||||
38 -1.9027904716765798e-01 -4.3608165108422019e-03 1.9502009170946963e-01
|
||||
51 -1.9595456145203474e+00 1.8918550738777526e+00 4.0715722065171711e+00
|
||||
46 -5.5711891827535098e-01 -1.2214898451190077e+00 4.7520809728771933e+00
|
||||
55 2.3521436347037364e-01 -2.7981702783839077e+00 -2.8171838683883714e+00
|
||||
59 2.8374050093362801e+00 1.7351585453119913e+00 -2.4230495267529832e+00
|
||||
63 3.5357973549417805e+00 -1.2721885918023130e+00 -1.5842416063937024e+00
|
||||
50 -1.2415474182280879e+00 9.7988551618719577e-01 8.1053008547612437e-01
|
||||
54 2.7074545892326524e-01 -6.6977778932741894e-01 1.1922242430325722e-01
|
||||
58 3.0454225555369119e+00 -2.4963396862218679e-01 5.8727287281650487e-01
|
||||
62 -1.9550862969301015e+00 2.2314107372332956e+00 -1.5611613409585052e+00
|
||||
25 2.0909936419783498e-01 -2.2212812320858885e-01 1.2631598119352292e+00
|
||||
20 -2.5961589908050140e+00 2.6426591433127462e+00 2.2346853176560528e+00
|
||||
28 -9.1571123990994119e-01 2.8831752088653273e-01 4.0653791576256069e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,156 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Thu May 28 20:26:24 202
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair polymorphic
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8
|
||||
input_file: in.manybody
|
||||
pair_style: polymorphic
|
||||
pair_coeff: ! |
|
||||
* * GaN_sw.poly Ga Ga Ga Ga N N N N
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -110.558587505304
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.6871753140960841e+01 6.7120289611391286e+01 -2.6350807630371186e+01 -3.7494795095495206e+01 -3.5036126410883412e+01 3.0898629782251593e+01
|
||||
init_forces: ! |2
|
||||
1 -1.1876356686746147e+01 8.3228947849512878e+01 8.8917387625898012e+00
|
||||
2 4.7296776233945348e+00 5.9647313236460253e-01 -9.3956721546004529e-01
|
||||
3 -1.6045330981700412e-02 -6.7535865814758687e+00 1.4247262360590556e+00
|
||||
4 2.1732620398553579e+00 8.9577905222859258e+00 8.4192920490925029e+00
|
||||
5 4.1837921590018352e+00 1.1866420133320579e+01 2.1153051759137846e+01
|
||||
9 -2.2384113017649545e+00 4.4536752704903400e+00 1.5096218238548453e+00
|
||||
10 -2.9177426731426925e-01 -1.7303903390080693e+00 -1.3038967110556552e+00
|
||||
11 -3.4983141002625708e+00 9.0652143349687826e+00 3.2178991471040082e+00
|
||||
12 -9.9212036790697744e-01 2.2449356862892449e+00 2.9577096846264554e+00
|
||||
13 -4.9316300937888069e-01 2.4422561908341036e+00 9.1219811758773617e-01
|
||||
17 -1.8734015294806287e+01 3.0718420983330070e+01 1.1107207643605946e+01
|
||||
19 -7.1238170210446949e-01 -2.1714784222861332e+00 3.1521235207803971e-01
|
||||
8 -2.4317481980233051e+00 -2.2822568229610609e+00 3.4571517294012284e+00
|
||||
25 3.4400858498533871e-01 1.5226731357055667e+00 -6.0820587782977578e+00
|
||||
16 -3.1848477377047648e+00 6.6076663459050855e-01 2.5922723422669014e+00
|
||||
27 1.1137706196275878e+00 5.8862855612158246e-02 4.0389979052289343e-01
|
||||
18 1.0758770915143348e+01 -6.6194988940053658e+00 6.8483543911987832e+00
|
||||
20 -6.2434030705621355e+00 -6.7516052940948521e+00 -4.5133702312336572e+00
|
||||
21 5.2237364213406918e+00 2.9030600913792837e+00 5.9048187718238827e+00
|
||||
24 2.2719438779448344e+00 2.5663554163640621e+00 9.8704278040802595e+00
|
||||
26 1.0169145023293402e+00 4.9900797947442760e-01 -2.3444818586904415e-01
|
||||
28 -2.7802655147758819e+00 -7.7736637855039681e-01 -9.3913183626105035e+00
|
||||
29 -3.0027267996067777e+00 -3.0757159365914584e+00 6.7939382681691809e+00
|
||||
32 -4.9670256055705408e-01 4.3000056772385467e+00 -1.4364174845027060e+00
|
||||
33 -1.3596327450926818e+01 1.8414065535303045e+01 2.4334263710095701e+01
|
||||
36 -5.3253768122809786e-01 -6.9422274314231169e-01 -2.2019860155014509e-01
|
||||
7 4.2563687880916135e+00 4.0506626097092981e+00 4.3748195077329406e+00
|
||||
41 1.1585103537587949e+00 5.0503755615975221e+00 -8.5430630696074650e-01
|
||||
15 -4.6848914176164573e+00 4.4556948103194921e-01 -1.0791330113399094e+00
|
||||
44 1.2694984075473326e-04 -2.7635220537281918e-01 2.6187403800177576e+00
|
||||
6 7.8616535471324733e-01 1.5954258588644912e+00 5.1167669165787177e-01
|
||||
49 4.4458115932912792e+00 -2.2959173243188595e+00 2.6540455608229876e+00
|
||||
57 -6.4314667746578003e-01 -2.5995746206906561e-01 2.4684842120937420e-01
|
||||
14 -6.0533578980418379e-01 2.0108343404544127e+00 -2.4054802910511142e-01
|
||||
22 1.2537555380551291e+01 -1.0604620153104181e+01 -3.2880354910376319e+01
|
||||
52 7.7471965556027609e+00 -8.2657558724752001e+00 3.9972347545367497e+00
|
||||
23 5.7702309695920584e-01 2.8877157891265132e-01 5.5544328953631872e-01
|
||||
30 1.0783647586182532e-01 -5.4641509054446882e+00 7.3374486675282335e-01
|
||||
31 -6.4694659578752232e+00 5.7553633669109883e-01 -2.1973848204178221e+00
|
||||
60 -2.6889428139329166e+00 -1.6475993616724236e+00 -7.0243130435758205e-01
|
||||
34 -7.3629953239847454e+00 2.5605883637087925e+00 -5.4898025041264304e+00
|
||||
35 1.3871854674124702e+00 2.7747076128110986e+00 -2.6257448062479676e+00
|
||||
37 6.5898703758578989e+00 6.6508341602498744e-01 -1.6772014855456816e+00
|
||||
39 1.9779086834666131e+00 -4.0384199145682480e+00 -7.8174849523008190e+00
|
||||
42 1.9893929553260841e-02 9.0841234766752554e-01 -1.3315158150186110e+00
|
||||
43 1.1430633351592987e+00 4.0282338029110338e+00 -1.1248415509691769e+00
|
||||
45 -1.9076955138745046e+00 1.3903236004232424e+00 -1.2815693112841717e+00
|
||||
47 -1.8581734433208236e+01 2.0739774918848162e+00 -5.4002387242185748e+00
|
||||
38 1.7035656926068818e+01 -2.8571950398402265e+01 -1.3809923561275051e+01
|
||||
51 -2.8777132956215135e-01 1.0135288187474920e+00 -6.9659813589718800e-01
|
||||
40 2.0605775687918704e+00 -7.7402004101008171e-01 -1.6802151119150648e+00
|
||||
46 -1.5632717229640027e+00 1.6285024746575694e-01 -4.1339579873977828e-01
|
||||
48 -3.4369353064395689e+00 -2.6083655148640315e+00 1.9285780693031578e+00
|
||||
59 1.0065893993811101e+00 1.9522168013291357e+00 -2.7320606701689365e+00
|
||||
50 6.9157952496030912e+00 6.7983669013250916e+00 -8.7391056351942531e+00
|
||||
53 2.4593632121410924e+00 1.5874078756976844e+00 9.7589780141945059e-01
|
||||
54 1.7793110091954848e+01 -9.8334301284218412e+01 -2.4810713563228799e+01
|
||||
55 1.0540520136483824e+00 -9.6004612877438511e-01 -2.0082647736978805e+00
|
||||
56 1.4745164837558393e+00 -5.6319701841044774e+00 -1.0893415324199731e+00
|
||||
58 -1.0698480722375397e-01 -1.4887976576832087e+00 3.2692801165676189e-01
|
||||
61 -1.1049989258046302e+00 -9.8925992286869532e-02 -3.5975803029667830e-01
|
||||
62 8.3847363183302388e+00 -7.9441779730970898e+00 -1.9428697652986431e+00
|
||||
63 -6.4026447196181824e+00 -8.9658730208109318e+00 5.5791283935903966e+00
|
||||
64 -5.7668345333930739e+00 -5.3444816699294773e+00 2.4892095494490190e+00
|
||||
run_vdwl: -144.992990349495
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-3.1701076082952088e+01 -3.7656770030899871e+01 -5.4490422529108301e+01 -1.1611843352902998e+01 -1.9941609984748986e+01 5.8892703036043648e-01
|
||||
run_forces: ! |2
|
||||
1 2.6001753980068312e+00 8.8453956044365452e+00 -9.8797166618993941e+00
|
||||
2 4.7965777681525594e+00 3.1418955328442177e-01 -6.7264903627663886e-01
|
||||
3 1.0165193459026138e+00 -6.9858270050310001e+00 1.8628184449968073e+00
|
||||
4 3.8602538711737191e+00 8.4722642593294442e+00 8.8567452606533053e+00
|
||||
5 1.4325862819782447e+00 9.6460774612528724e+00 1.8484498014247425e+01
|
||||
9 -1.1481583330859353e+00 3.6688819286639918e+00 2.0596448842899480e+00
|
||||
10 -1.5948540569760689e-01 -1.7804814659974553e+00 -1.0111342802770735e+00
|
||||
11 -2.8695789524802331e+00 8.0006124848439448e+00 2.9516495359219297e+00
|
||||
12 -1.3694287291703762e+00 2.6454487190474807e+00 2.8765938514624372e+00
|
||||
13 -5.4843165416037032e-01 2.4178430786947298e+00 1.1398502101802370e+00
|
||||
17 -1.1381825725808325e+01 1.2915502454739507e+01 5.1238681810529574e+00
|
||||
19 -7.5431623569785000e-01 -2.1661936391034660e+00 2.4918735731106073e-01
|
||||
8 -2.2825002748067025e+00 -2.1223012980285478e+00 3.5281401425639487e+00
|
||||
25 1.7333054580403262e-01 1.3337276459680432e+00 -6.1609668099787775e+00
|
||||
16 -3.0802569601088012e+00 9.5925986030005028e-01 2.2666056736776650e+00
|
||||
27 1.2682618334346174e+00 -1.4700543015080925e-01 6.0935929813436018e-01
|
||||
18 9.6111051916319816e+00 -4.7298952633755444e+00 5.5528105778138421e+00
|
||||
20 -5.7550438939721049e+00 -5.8408478677394928e+00 -4.9085613229771701e+00
|
||||
21 5.4549105790401802e+00 2.6630471078722162e+00 6.0325918454019254e+00
|
||||
24 1.9791326592062606e+00 1.5389863050677755e+00 9.4124356044129698e+00
|
||||
26 1.0230811841295624e+00 5.4629680416587312e-01 -2.0268842134531423e-01
|
||||
28 -1.8827867210279361e+00 -8.0983579348143708e-02 -8.0957444624412709e+00
|
||||
29 -2.7782453830324263e+00 -2.5573236098459677e+00 6.7705114865425902e+00
|
||||
32 -7.1101699485116887e-01 2.7906283637156255e+00 -9.1751469515765138e-01
|
||||
33 -6.8060323342038727e+00 1.2668101760691528e+01 1.0975710263736646e+01
|
||||
36 -7.0034117601634915e-01 -7.3481334049701386e-01 -3.2923650090110673e-01
|
||||
7 3.8845315180472229e+00 4.1363004105214696e+00 4.1612397006953481e+00
|
||||
41 9.9038174862740713e-01 5.2034287095562535e+00 -9.2279549656139437e-01
|
||||
15 -4.3970394902375318e+00 2.7529926135490668e-01 -1.0537111051268997e+00
|
||||
44 -4.3138030953488220e-02 -2.1730377457745106e-01 2.5879362252594804e+00
|
||||
6 9.9340453391254468e-01 1.6560100312784802e+00 7.8977347536819120e-01
|
||||
49 4.1632394287441876e+00 -2.6793965025719482e+00 2.3094287627967724e+00
|
||||
57 -6.9229115466318514e-01 -3.3674905932471810e-01 2.6880467900088900e-01
|
||||
14 -6.4833543831883622e-01 1.8793140665316381e+00 -4.1708918178362042e-01
|
||||
22 6.8075019401962757e+00 -6.2213593280347208e+00 -1.8529952635070035e+01
|
||||
52 6.0477513556601279e+00 -6.8466072151236883e+00 2.9952979114061438e+00
|
||||
23 4.6278885706494510e-01 3.8608940279342213e-01 8.5014465678374362e-01
|
||||
30 4.8720777514052538e-01 -5.4014658873264407e+00 3.6862303261910623e-01
|
||||
31 -6.7438316872628379e+00 4.4362126872178842e-01 -1.9853303658062882e+00
|
||||
60 -3.0228065714741517e+00 -1.9614689041002695e+00 -9.8795271024452358e-01
|
||||
34 -7.6430167294980933e+00 3.1186302206809264e+00 -6.4742189675725701e+00
|
||||
35 7.0112612235293548e-01 3.2263957902917295e+00 -1.6627434314520302e+00
|
||||
37 6.9659019279999326e+00 6.6687056140876833e-01 -1.7233441201475324e+00
|
||||
39 1.2282661288072532e+00 -2.8886872299953255e+00 -8.5998645412511383e+00
|
||||
42 -1.7823656100406512e-01 6.3207831041068252e-01 -1.2857226015957983e+00
|
||||
43 7.5310776116899159e-01 4.0022631696456701e+00 -1.4783935084238897e+00
|
||||
45 -1.9253816101880521e+00 1.3252488113122081e+00 -1.2487618876812336e+00
|
||||
47 -1.8506359747177516e+01 6.3237428091566317e-01 -4.1112559217521163e+00
|
||||
38 1.0144657031880191e+01 -1.0180115609902439e+01 -8.1296975662497548e+00
|
||||
51 -7.6976444738773875e-01 7.2408105720737537e-01 -2.0882810980395097e-01
|
||||
40 2.2197909873190063e+00 -7.9705770507637119e-01 -1.6269370534025505e+00
|
||||
46 -1.4334721232398184e+00 1.8708798225467027e-01 -3.4929993475111276e-01
|
||||
48 -3.3460942707282499e+00 -2.1689603476053896e+00 1.6173482627519267e+00
|
||||
59 9.0492207431875471e-01 1.9820913506452942e+00 -2.6150393093642141e+00
|
||||
50 6.3005475103750506e+00 5.0761727277929296e+00 -6.6034546604114785e+00
|
||||
53 2.9350764434089260e+00 1.7618197320303048e+00 1.2296397931736294e+00
|
||||
54 5.5219180293126131e+00 -2.1620842486142536e+01 -4.2059340473074602e+00
|
||||
55 9.4497148035695844e-01 -8.8829453241008549e-01 -1.9741545697816292e+00
|
||||
56 1.3986670274834250e+00 -5.8733780758809022e+00 -7.8406096467097630e-01
|
||||
58 1.9591652237395313e-02 -1.3594894300349787e+00 3.5228908450816110e-01
|
||||
61 -1.0808324746228049e+00 -9.8892831798155223e-02 -4.0399214029008695e-01
|
||||
62 6.7102847473646960e+00 -7.3289558365414296e+00 -2.1817303825752870e+00
|
||||
63 -5.6961477142673687e+00 -7.4946638072487755e+00 3.0071800556862467e+00
|
||||
64 -5.4473739150961515e+00 -5.2320794746151691e+00 2.4517511318822947e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,156 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Thu May 28 20:29:01 202
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair polymorphic
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9
|
||||
input_file: in.manybody
|
||||
pair_style: polymorphic
|
||||
pair_coeff: ! |
|
||||
* * GaN_tersoff.poly Ga Ga Ga Ga N N N N
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -112.241357306965
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
4.3249132419495197e+02 6.1806988005325991e+02 4.8708813529781338e+02 -2.2467788013860402e+02 -1.5225332287691344e+02 1.2236676585794305e+02
|
||||
init_forces: ! |2
|
||||
1 -3.6576527209649853e+01 1.2938151330813227e+02 3.6345316984166146e+01
|
||||
2 3.0977771717520954e+00 1.0739593384813553e+00 -4.6576264507651288e-01
|
||||
3 9.8530602450832117e-01 -5.2416805937742517e+00 2.3321799148388038e+00
|
||||
4 -9.9225324315448091e+00 1.5221288458098677e+01 8.8143676672282432e+00
|
||||
5 3.2314320694378168e+01 1.1087279427646233e+02 1.3420046940012486e+02
|
||||
9 4.4839529210690365e+00 5.4432932554408353e+00 1.0556917325814013e+00
|
||||
10 -1.7521535083648562e-01 -1.0618497917189478e+00 -4.7535767072727675e-01
|
||||
11 -2.2854505757948473e+00 5.1507466341367323e+00 4.5622702229903123e+00
|
||||
12 -2.8113964035294297e+00 4.2388645326806227e+00 2.2147723017377579e+00
|
||||
13 -1.2765060495244165e-01 1.0068988592168191e+00 -1.2365763873232410e-01
|
||||
17 -2.3501002243763395e+01 3.3055061638078982e+01 1.7854192244654975e+01
|
||||
19 -3.8181868116858864e-01 -1.2946600508103308e+00 4.3806378281490377e-01
|
||||
8 -1.2106106126943370e+00 -1.0004811284718682e+00 2.2528835072663225e+00
|
||||
25 1.1442499752518618e+00 1.3049784576661452e+00 -3.9372445813136152e+00
|
||||
16 -1.6680446535103393e+00 3.4347842991462080e-01 1.8159391012790485e+00
|
||||
27 3.8681985124513663e-01 2.1817713130227312e-01 -7.4274211430628095e-02
|
||||
18 8.0626637261147565e+00 -1.0097638287045562e+01 9.2069941284667038e+00
|
||||
20 -1.1961654715441478e+01 -1.4551730941350193e+01 -6.4766250405568355e+00
|
||||
21 4.0081675615990839e+00 2.6895369384044807e+00 4.1167490865191887e+00
|
||||
24 8.6492696284632693e+00 -6.0561557014483157e+01 7.2286862275972936e+01
|
||||
26 1.1494621549537498e+00 -7.2432026533234029e-01 1.0869393856530929e+00
|
||||
28 1.2645066510058989e-01 1.4320131071408668e+00 -6.7340392379246126e+00
|
||||
29 -3.3702155567364684e+00 -3.2549006098999866e+00 4.8884522133575947e+00
|
||||
32 -8.8483084469915610e+01 -1.1200047244916043e+01 9.5784775552006948e+01
|
||||
33 -1.8644046130608288e+01 1.9364538700579399e+01 2.5778779302511367e+01
|
||||
36 -2.8042870420021032e-01 -2.1860793435872525e-01 -7.6864979554238350e-02
|
||||
7 2.5181109971965268e+00 3.2698722922262653e+00 2.8164026735484646e+00
|
||||
41 5.5172958489046664e-01 2.9453718703404639e+00 -7.3110142207332629e-01
|
||||
15 -2.3683646352557584e+01 2.1693607895628791e+01 -1.5164189390961038e+00
|
||||
44 2.6573938517485385e-01 -5.4034160139055132e-01 9.6066687059865619e-01
|
||||
6 1.9715873814008808e-01 7.7695128654241785e-01 6.0931852686477728e-01
|
||||
49 3.3322235015568324e+00 -2.2418812526744318e+00 2.6146135232678560e+00
|
||||
57 -4.0596556673288997e-01 -9.5749284320264763e-02 9.3874613972158169e-02
|
||||
14 -3.2648583794155717e-01 7.4898927303350349e-01 -1.8298065978446745e-01
|
||||
22 3.8037998520385763e+01 -3.5663802423995136e+01 -2.7458250761362578e+01
|
||||
52 3.3239246849248909e+00 -3.5990994242240335e+00 2.8668757850233484e-01
|
||||
23 4.8249073367896089e-01 4.1184614571846628e-01 -4.2839171008370558e-01
|
||||
30 -2.9576701575095754e-01 -3.2760747002556472e+00 5.5196911179426422e-01
|
||||
31 -4.7032916381504091e+00 1.8947124025478370e+00 -2.0884543144298373e+00
|
||||
60 1.3469801683713634e-01 6.2189078552010812e-01 -3.2416745673411806e-01
|
||||
34 -4.9077438486304317e+00 1.6092134233186410e+00 -1.5936338429999157e+00
|
||||
35 2.5233224849597855e+00 3.5549922547808208e+00 -3.9173351808482244e+00
|
||||
37 3.7345607063959041e+00 -4.5675353117101725e-01 -1.3118764437189274e+00
|
||||
39 1.0238170156802811e+01 6.1259246571220871e+01 -6.9566508281160054e+01
|
||||
42 3.1048969454169895e-01 7.0535058868601708e-01 -3.9123279022002549e-01
|
||||
43 2.3421035807655830e+00 9.1704233370645483e-01 -1.7921408586477086e+00
|
||||
45 -1.2462272926486704e+00 6.6243737496148558e-01 -3.9134993283158831e-01
|
||||
47 -1.3714599075673763e+02 1.0122387435383013e+02 -6.1180372654184829e+00
|
||||
38 2.2053662681085775e+01 -3.2675141691136901e+01 -1.9787196459938222e+01
|
||||
51 -1.5107811740662136e-01 -9.5420656021299466e-01 -2.2740038600456280e-01
|
||||
40 7.8343540459539973e-01 -2.0865227827621957e-01 -1.0896699134917764e+00
|
||||
46 7.5199515301374475e-02 -3.7924801419959309e-01 -6.1781121018344654e-01
|
||||
48 -1.8713289346764626e+00 -1.0088751558808138e+00 4.6162952627592091e-01
|
||||
59 1.4812329930198839e-01 5.6950694539734759e-01 -1.1129911705762310e+00
|
||||
50 4.8606176355069817e+00 8.2338518628894164e+00 -9.7207551169384487e+00
|
||||
53 1.5020789095255760e+00 7.4762683643922823e-01 4.5499335434524368e-01
|
||||
54 2.1648470709051230e+02 -3.2495513568950082e+02 -2.6797326382032088e+02
|
||||
55 3.0448492140988748e-01 -5.7103418134695261e-01 -1.2743693125056259e+00
|
||||
56 1.5544822032079768e+00 -4.5781311536801752e+00 -1.2969815929432023e+00
|
||||
58 4.7136839274753717e-01 -6.9091586523089177e-01 5.5335017914685647e-01
|
||||
61 -7.3439574845735711e-01 -2.1675143521702822e-01 -2.2874475272149264e-01
|
||||
62 6.4996283247232540e+00 -7.4637247642767051e+00 -5.0174108531675454e+00
|
||||
63 -5.7071873855477513e+00 -9.3348074441081295e+00 6.5081800066406998e+00
|
||||
64 -4.5601626990206690e+00 -4.5257272492649570e+00 3.5749156843886922e+00
|
||||
run_vdwl: -203.611092321268
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-4.2049484348235183e+01 -5.9189088685535481e+01 -5.0689386485552980e+01 -1.8364326484744367e+01 -1.2822694127765459e+01 1.7363774136149935e+01
|
||||
run_forces: ! |2
|
||||
1 1.7939756373154978e+00 -1.1208319637796436e+01 -4.7866634606556708e+00
|
||||
2 3.7204026301607032e+00 5.0628621597397228e-01 -5.3413782443010405e-01
|
||||
3 1.8471257413913276e+00 -6.2823444167750928e+00 1.3665870486084699e+00
|
||||
4 -3.2320065638233331e+00 6.7270122311417211e+00 8.1723438304257279e+00
|
||||
5 4.6217901401315915e+00 1.0863412036937085e+01 1.1126624417063194e+01
|
||||
9 -5.7081176786978531e+00 5.1677579033206058e+00 4.4647480813472766e+00
|
||||
10 -1.3063455353378964e-01 -1.0836814049526238e+00 -3.2753858483337051e-01
|
||||
11 -2.4246549271165598e+00 5.7101324774375772e+00 4.9315474886301178e+00
|
||||
12 -3.7965311006712561e+00 5.8417042217798363e+00 2.7925668054307655e+00
|
||||
13 -9.3612493581427925e-02 1.1534950866682339e+00 1.0344539998300817e-01
|
||||
17 -1.0130328608941838e+01 1.0319068327042208e+01 5.2364714182394518e+00
|
||||
19 -4.0037881131041847e-01 -1.2527014456384118e+00 3.6823689760325146e-01
|
||||
8 -1.2232870679980579e+00 -1.0004421013562073e+00 2.3099733087226308e+00
|
||||
25 9.6032966256812280e-01 1.1449000944189454e+00 -4.0054320422643075e+00
|
||||
16 -1.6580254677123794e+00 2.1049836131872629e-01 1.5607821069119807e+00
|
||||
27 4.7488975754088597e-01 8.9514263858711571e-02 5.8726290073366536e-02
|
||||
18 7.4601352685103635e+00 -5.5310059308322508e+00 5.3125956730780217e+00
|
||||
20 -7.0926635534301194e+00 -7.2590543601985615e+00 -6.1674919978387237e+00
|
||||
21 4.1908954283746649e+00 3.0491822757804119e+00 4.4518291509682308e+00
|
||||
24 5.7590645389044584e+00 4.3564682716409280e+00 6.4508519865865583e+00
|
||||
26 1.4217364583576858e-01 1.4960650360445182e-01 4.5718190780874096e-01
|
||||
28 1.1349236573774526e+00 2.2761435327220783e+00 -5.9730933464743714e+00
|
||||
29 -2.7867012040747063e+00 -2.4702199788611980e+00 4.7211936268532444e+00
|
||||
32 -1.1532642739483379e+00 2.9149579740167866e+00 -5.8998040394914284e+00
|
||||
33 -8.1720168390170969e+00 1.0536116946211063e+01 7.8839425873690150e+00
|
||||
36 -3.5717324453145044e-01 -2.2255539137938293e-01 -8.3906857577034130e-02
|
||||
7 2.2209848870416780e+00 3.2189941222874436e+00 2.5910209493227510e+00
|
||||
41 4.8936661703074336e-01 3.0547346740064669e+00 -7.3906935937596785e-01
|
||||
15 -2.9409678566978847e+00 6.1085688155501927e-01 2.9475390395049600e-01
|
||||
44 1.9541097803380220e-01 -4.4468176101268314e-01 1.0176986248574860e+00
|
||||
6 3.0987750315356288e-01 8.3678762081949221e-01 7.0235938485577731e-01
|
||||
49 2.9103116184165554e+00 -2.3426722789735948e+00 2.1935227677704248e+00
|
||||
57 -4.1483289858517808e-01 -1.6475409302825694e-01 8.8751421011581177e-02
|
||||
14 -3.6664330256500349e-01 7.5120063095742429e-01 -2.6314287009643650e-01
|
||||
22 7.3478252843488718e+00 -6.1689027765702136e+00 -1.2191865417888138e+01
|
||||
52 2.8234453813943876e+00 -3.2347981236230305e+00 4.6846318946505017e-01
|
||||
23 5.2487632403478568e-01 4.5848786084689036e-01 -2.8426094252701828e-01
|
||||
30 6.9788385652458373e-04 -3.2692120625975409e+00 2.4134335178597510e-01
|
||||
31 -4.7289364647448959e+00 1.6531052258817445e+00 -1.7169707860995391e+00
|
||||
60 -1.6047921602890547e-01 4.3809780266159670e-01 -4.9231335386324615e-01
|
||||
34 -5.4996907115520708e+00 7.5181319813262526e-01 -2.3171213923254221e+00
|
||||
35 4.8106995828675210e+00 7.1169887708264916e+00 -5.6110197589213691e+00
|
||||
37 3.9037369696598163e+00 -3.5890001237788355e-01 -1.1199415586639974e+00
|
||||
39 6.3364725802017006e+00 -5.4176635698201068e+00 -7.3318779334885562e+00
|
||||
42 -3.9528153001845484e-01 1.5597737723367203e-01 5.2784338346775851e-02
|
||||
43 2.2657812576932397e+00 1.9712039200390983e+00 -1.2370089231886103e+00
|
||||
45 -1.2260709579840805e+00 6.1245263557219842e-01 -4.3698060412983547e-01
|
||||
47 -1.0420135908179688e+01 5.7001528094305343e-01 -9.0003704553925488e+00
|
||||
38 9.7334516769680874e+00 -8.8132706217214860e+00 -8.4313924553967841e+00
|
||||
51 -1.5893799847955918e+00 -8.3821253179133404e-01 1.2455496182737864e+00
|
||||
40 9.3358332318778159e-01 -2.4842482840019792e-01 -1.1357782777258685e+00
|
||||
46 5.3072693972158191e-02 -4.1780244594259308e-01 -5.8470587436144816e-01
|
||||
48 -1.7851692820511502e+00 -8.2285670190056948e-01 3.5445348939455101e-01
|
||||
59 1.8342901227573127e-01 3.1930603555127135e-01 -8.5429628645135613e-01
|
||||
50 4.9209401662251961e+00 6.4162503219489153e+00 -6.3625199989179393e+00
|
||||
53 1.7195958602754113e+00 8.6752486866952305e-01 6.2371405899840404e-01
|
||||
54 -3.3730515088927611e+00 -8.2571374860614952e+00 4.5905709087303457e+00
|
||||
55 2.9111712152328195e-01 -6.0568036958349580e-01 -1.2650082903307274e+00
|
||||
56 1.3734924894688838e+00 -4.7988036888201933e+00 -1.0498689187601902e+00
|
||||
58 5.2202454854535030e-01 -2.0969163457055551e-01 1.0326238710272539e+00
|
||||
61 -7.4031928141422254e-01 -2.4982528971416698e-01 -2.7078923661290932e-01
|
||||
62 4.7240540893840048e+00 -6.5824371146058915e+00 -4.5927562090591252e+00
|
||||
63 -4.2130786356549734e+00 -6.8532850187004968e+00 3.8433571293767557e+00
|
||||
64 -4.4865200301162247e+00 -4.4107168742006451e+00 3.9565120242715395e+00
|
||||
...
|
||||
|
|
@ -1,7 +1,7 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 10:27:56 202
|
||||
epsilon: 5e-13
|
||||
epsilon: 1e-12
|
||||
prerequisites: ! |
|
||||
pair tersoff/mod
|
||||
pre_commands: ! |
|
||||
|
|
|
|||
Loading…
Reference in New Issue