10Feb21 version files changed by 10Mar21 patch: LICENSE cmake/CMakeLists.txt cmake/Modules/Documentation.cmake cmake/Modules/GTest.cmake cmake/Modules/OpenCLLoader.cmake cmake/Modules/Packages/GPU.cmake cmake/Modules/Packages/KIM.cmake cmake/Modules/Packages/MESSAGE.cmake cmake/Modules/YAML.cmake doc/Makefile doc/Manual.pdf doc/lammps.1 doc/src/Build_basics.rst doc/src/Build_extras.rst doc/src/Build_link.rst doc/src/Build_manual.rst doc/src/Commands_all.rst doc/src/Commands_fix.rst doc/src/Commands_pair.rst doc/src/Developer_utils.rst doc/src/Howto_cmake.rst doc/src/Install_tarball.rst doc/src/Intro_features.rst doc/src/Packages_details.rst doc/src/Python_atoms.rst doc/src/Python_formats.rst doc/src/Python_head.rst doc/src/Python_module.rst doc/src/Python_neighbor.rst doc/src/Python_objects.rst doc/src/Speed_gpu.rst doc/src/Speed_packages.rst doc/src/Tools.rst doc/src/compute_fep.rst doc/src/compute_temp_chunk.rst doc/src/create_box.rst doc/src/fix_adapt.rst doc/src/fix_adapt_fep.rst doc/src/fix_nh.rst doc/src/fix_nve.rst doc/src/fix_nve_asphere.rst doc/src/fix_wall_body_polygon.rst doc/src/fix_wall_gran.rst doc/src/fix_wall_gran_region.rst doc/src/kim_commands.rst doc/src/package.rst doc/src/pair_adp.rst doc/src/pair_charmm.rst doc/src/pair_eam.rst doc/src/pair_kim.rst doc/src/pair_lj_relres.rst doc/src/pair_mliap.rst doc/src/pair_snap.rst doc/src/pair_style.rst doc/utils/requirements.txt doc/utils/sphinx-config/LAMMPSLexer.py doc/utils/sphinx-config/false_positives.txt examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane examples/USER/fep/C7inEthanol/fep01/in.insertion examples/USER/fep/C7inEthanol/fep01/log.insertion examples/USER/fep/C7inEthanol/fep01/log.lammps examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane examples/USER/fep/C7inEthanol/fep10/in.deletion examples/USER/fep/C7inEthanol/fep10/log.deletion examples/USER/fep/C7inEthanol/fep10/log.lammps examples/USER/fep/CC-CO/README examples/USER/fep/CC-CO/README.md 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examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 examples/mliap/log.snap.Ta06A.ref examples/relres/Data.22DMH.in.real examples/relres/Data.22DMH.in.relres examples/relres/README examples/relres/in.22DMH.real examples/relres/in.22DMH.relres examples/relres/in.22DMH.respa examples/relres/log.05Mar21.22DMH.real.g++.1 examples/relres/log.05Mar21.22DMH.real.g++.4 examples/relres/log.05Mar21.22DMH.relres.g++.1 examples/relres/log.05Mar21.22DMH.relres.g++.4 examples/relres/log.05Mar21.22DMH.respa.g++.1 examples/relres/log.05Mar21.22DMH.respa.g++.4 lib/gpu/Makefile.cuda_mps lib/gpu/Makefile.hip lib/gpu/Makefile.lammps.mac_ocl lib/gpu/Makefile.linux_opencl lib/gpu/Makefile.mac_opencl lib/gpu/Makefile.mac_opencl_mpi lib/gpu/Makefile.oneapi lib/gpu/Makefile.opencl lib/gpu/Nvidia.makefile lib/gpu/Opencl.makefile lib/gpu/README lib/gpu/geryon/hip_device.h lib/gpu/geryon/hip_kernel.h lib/gpu/geryon/hip_texture.h lib/gpu/geryon/nvd_device.h lib/gpu/geryon/nvd_kernel.h lib/gpu/geryon/nvd_texture.h lib/gpu/geryon/ocl_device.h lib/gpu/geryon/ocl_kernel.h lib/gpu/geryon/ocl_macros.h lib/gpu/geryon/ocl_memory.h lib/gpu/geryon/ocl_texture.h lib/gpu/geryon/ocl_timer.h lib/gpu/geryon/ucl_basemat.h lib/gpu/geryon/ucl_d_vec.h lib/gpu/geryon/ucl_get_devices.cpp lib/gpu/geryon/ucl_h_mat.h lib/gpu/geryon/ucl_h_vec.h lib/gpu/geryon/ucl_vector.h lib/gpu/lal_answer.cpp lib/gpu/lal_answer.h lib/gpu/lal_atom.cpp lib/gpu/lal_atom.h lib/gpu/lal_aux_fun1.h lib/gpu/lal_base_atomic.cpp lib/gpu/lal_base_atomic.h lib/gpu/lal_base_charge.cpp lib/gpu/lal_base_charge.h lib/gpu/lal_base_dipole.cpp lib/gpu/lal_base_dipole.h lib/gpu/lal_base_dpd.cpp lib/gpu/lal_base_dpd.h lib/gpu/lal_base_ellipsoid.cpp lib/gpu/lal_base_ellipsoid.h lib/gpu/lal_base_three.cpp lib/gpu/lal_base_three.h lib/gpu/lal_beck.cpp lib/gpu/lal_beck.cu lib/gpu/lal_beck.h lib/gpu/lal_beck_ext.cpp lib/gpu/lal_born.cpp lib/gpu/lal_born.cu lib/gpu/lal_born.h lib/gpu/lal_born_coul_long.cpp lib/gpu/lal_born_coul_long.cu lib/gpu/lal_born_coul_long.h lib/gpu/lal_born_coul_long_cs.cu lib/gpu/lal_born_coul_long_cs_ext.cpp lib/gpu/lal_born_coul_long_ext.cpp lib/gpu/lal_born_coul_wolf.cpp lib/gpu/lal_born_coul_wolf.cu lib/gpu/lal_born_coul_wolf.h lib/gpu/lal_born_coul_wolf_cs.cu lib/gpu/lal_born_coul_wolf_cs_ext.cpp lib/gpu/lal_born_coul_wolf_ext.cpp lib/gpu/lal_born_ext.cpp lib/gpu/lal_buck.cpp lib/gpu/lal_buck.cu lib/gpu/lal_buck.h lib/gpu/lal_buck_coul.cpp lib/gpu/lal_buck_coul.cu lib/gpu/lal_buck_coul.h lib/gpu/lal_buck_coul_ext.cpp lib/gpu/lal_buck_coul_long.cpp lib/gpu/lal_buck_coul_long.cu lib/gpu/lal_buck_coul_long.h lib/gpu/lal_buck_coul_long_ext.cpp lib/gpu/lal_buck_ext.cpp lib/gpu/lal_charmm.cpp lib/gpu/lal_charmm.cu lib/gpu/lal_charmm.h lib/gpu/lal_charmm_ext.cpp lib/gpu/lal_charmm_long.cpp lib/gpu/lal_charmm_long.cu lib/gpu/lal_charmm_long.h lib/gpu/lal_charmm_long_ext.cpp lib/gpu/lal_colloid.cpp lib/gpu/lal_colloid.cu lib/gpu/lal_colloid.h lib/gpu/lal_colloid_ext.cpp lib/gpu/lal_coul.cpp lib/gpu/lal_coul.cu lib/gpu/lal_coul.h lib/gpu/lal_coul_debye.cpp lib/gpu/lal_coul_debye.cu lib/gpu/lal_coul_debye.h lib/gpu/lal_coul_debye_ext.cpp lib/gpu/lal_coul_dsf.cpp lib/gpu/lal_coul_dsf.cu lib/gpu/lal_coul_dsf.h lib/gpu/lal_coul_dsf_ext.cpp lib/gpu/lal_coul_ext.cpp lib/gpu/lal_coul_long.cpp lib/gpu/lal_coul_long.cu lib/gpu/lal_coul_long.h lib/gpu/lal_coul_long_cs.cu lib/gpu/lal_coul_long_cs_ext.cpp lib/gpu/lal_coul_long_ext.cpp lib/gpu/lal_device.cpp lib/gpu/lal_device.cu lib/gpu/lal_device.h lib/gpu/lal_dipole_lj.cpp lib/gpu/lal_dipole_lj.cu lib/gpu/lal_dipole_lj.h lib/gpu/lal_dipole_lj_ext.cpp lib/gpu/lal_dipole_lj_sf.cpp lib/gpu/lal_dipole_lj_sf.cu lib/gpu/lal_dipole_lj_sf.h lib/gpu/lal_dipole_lj_sf_ext.cpp lib/gpu/lal_dipole_long_lj.cpp lib/gpu/lal_dipole_long_lj.cu lib/gpu/lal_dipole_long_lj.h lib/gpu/lal_dipole_long_lj_ext.cpp lib/gpu/lal_dpd.cpp lib/gpu/lal_dpd.cu lib/gpu/lal_dpd.h lib/gpu/lal_dpd_ext.cpp lib/gpu/lal_eam.cpp lib/gpu/lal_eam.cu lib/gpu/lal_eam.h lib/gpu/lal_eam_alloy_ext.cpp lib/gpu/lal_eam_ext.cpp lib/gpu/lal_eam_fs_ext.cpp lib/gpu/lal_ellipsoid_extra.h lib/gpu/lal_ellipsoid_nbor.cu lib/gpu/lal_gauss.cpp lib/gpu/lal_gauss.cu lib/gpu/lal_gauss.h lib/gpu/lal_gauss_ext.cpp lib/gpu/lal_gayberne.cpp lib/gpu/lal_gayberne.cu lib/gpu/lal_gayberne.h lib/gpu/lal_gayberne_lj.cu lib/gpu/lal_lj.cpp lib/gpu/lal_lj.cu lib/gpu/lal_lj.h lib/gpu/lal_lj96.cpp lib/gpu/lal_lj96.cu lib/gpu/lal_lj96.h lib/gpu/lal_lj96_ext.cpp lib/gpu/lal_lj_class2_long.cpp lib/gpu/lal_lj_class2_long.cu lib/gpu/lal_lj_class2_long.h lib/gpu/lal_lj_class2_long_ext.cpp lib/gpu/lal_lj_coul.cpp lib/gpu/lal_lj_coul.cu lib/gpu/lal_lj_coul.h lib/gpu/lal_lj_coul_debye.cpp lib/gpu/lal_lj_coul_debye.cu lib/gpu/lal_lj_coul_debye.h lib/gpu/lal_lj_coul_debye_ext.cpp lib/gpu/lal_lj_coul_ext.cpp lib/gpu/lal_lj_coul_long.cpp lib/gpu/lal_lj_coul_long.cu lib/gpu/lal_lj_coul_long.h lib/gpu/lal_lj_coul_long_ext.cpp lib/gpu/lal_lj_coul_msm.cpp lib/gpu/lal_lj_coul_msm.cu lib/gpu/lal_lj_coul_msm.h lib/gpu/lal_lj_coul_msm_ext.cpp lib/gpu/lal_lj_cubic.cpp lib/gpu/lal_lj_cubic.cu lib/gpu/lal_lj_cubic.h lib/gpu/lal_lj_cubic_ext.cpp lib/gpu/lal_lj_dsf.cpp lib/gpu/lal_lj_dsf.cu lib/gpu/lal_lj_dsf.h lib/gpu/lal_lj_dsf_ext.cpp lib/gpu/lal_lj_expand.cpp lib/gpu/lal_lj_expand.cu lib/gpu/lal_lj_expand.h lib/gpu/lal_lj_expand_coul_long.cpp lib/gpu/lal_lj_expand_coul_long.cu lib/gpu/lal_lj_expand_coul_long.h lib/gpu/lal_lj_expand_coul_long_ext.cpp lib/gpu/lal_lj_expand_ext.cpp lib/gpu/lal_lj_ext.cpp lib/gpu/lal_lj_gromacs.cpp lib/gpu/lal_lj_gromacs.cu lib/gpu/lal_lj_gromacs.h lib/gpu/lal_lj_gromacs_ext.cpp lib/gpu/lal_lj_sdk.cpp lib/gpu/lal_lj_sdk.cu lib/gpu/lal_lj_sdk.h lib/gpu/lal_lj_sdk_ext.cpp lib/gpu/lal_lj_sdk_long.cpp lib/gpu/lal_lj_sdk_long.cu lib/gpu/lal_lj_sdk_long.h lib/gpu/lal_lj_sdk_long_ext.cpp lib/gpu/lal_lj_tip4p_long.cpp lib/gpu/lal_lj_tip4p_long.cu lib/gpu/lal_lj_tip4p_long.h lib/gpu/lal_lj_tip4p_long_ext.cpp lib/gpu/lal_mie.cpp lib/gpu/lal_mie.cu lib/gpu/lal_mie.h lib/gpu/lal_mie_ext.cpp lib/gpu/lal_morse.cpp lib/gpu/lal_morse.cu lib/gpu/lal_morse.h lib/gpu/lal_morse_ext.cpp lib/gpu/lal_neighbor.cpp lib/gpu/lal_neighbor.h lib/gpu/lal_neighbor_cpu.cu lib/gpu/lal_neighbor_gpu.cu lib/gpu/lal_neighbor_shared.cpp lib/gpu/lal_neighbor_shared.h lib/gpu/lal_pppm.cpp lib/gpu/lal_pppm.cu lib/gpu/lal_pppm_ext.cpp lib/gpu/lal_pre_cuda_hip.h lib/gpu/lal_pre_ocl_config.h lib/gpu/lal_precision.h lib/gpu/lal_preprocessor.h lib/gpu/lal_re_squared.cpp lib/gpu/lal_re_squared.cu lib/gpu/lal_re_squared.h lib/gpu/lal_re_squared_lj.cu lib/gpu/lal_soft.cpp lib/gpu/lal_soft.cu lib/gpu/lal_soft.h lib/gpu/lal_soft_ext.cpp lib/gpu/lal_sw.cpp lib/gpu/lal_sw.cu lib/gpu/lal_sw.h lib/gpu/lal_sw_ext.cpp lib/gpu/lal_table.cpp lib/gpu/lal_table.cu lib/gpu/lal_table.h lib/gpu/lal_table_ext.cpp lib/gpu/lal_tersoff.cpp lib/gpu/lal_tersoff.cu lib/gpu/lal_tersoff.h lib/gpu/lal_tersoff_ext.cpp lib/gpu/lal_tersoff_extra.h lib/gpu/lal_tersoff_mod.cpp lib/gpu/lal_tersoff_mod.cu lib/gpu/lal_tersoff_mod.h lib/gpu/lal_tersoff_mod_ext.cpp lib/gpu/lal_tersoff_zbl.cpp lib/gpu/lal_tersoff_zbl.cu lib/gpu/lal_tersoff_zbl.h lib/gpu/lal_tersoff_zbl_ext.cpp lib/gpu/lal_ufm.cpp lib/gpu/lal_ufm.cu lib/gpu/lal_ufm.h lib/gpu/lal_ufm_ext.cpp lib/gpu/lal_vashishta.cpp lib/gpu/lal_vashishta.cu lib/gpu/lal_vashishta.h lib/gpu/lal_vashishta_ext.cpp lib/gpu/lal_yukawa.cpp lib/gpu/lal_yukawa.cu lib/gpu/lal_yukawa.h lib/gpu/lal_yukawa_colloid.cpp lib/gpu/lal_yukawa_colloid.cu lib/gpu/lal_yukawa_colloid.h lib/gpu/lal_yukawa_colloid_ext.cpp lib/gpu/lal_yukawa_ext.cpp lib/gpu/lal_zbl.cpp lib/gpu/lal_zbl.cu lib/gpu/lal_zbl.h lib/gpu/lal_zbl_ext.cpp potentials/Cu.nn.mliap.model potentials/Cu.snap.mliap.descriptor potentials/README potentials/Ta06A.nn.mliap potentials/Ta06A.nn.mliap.model potentials/Ta06A.pytorch.mliap python/lammps/core.py python/lammps/formats.py python/lammps/pylammps.py src/BODY/fix_wall_body_polygon.cpp src/BODY/fix_wall_body_polyhedron.cpp src/BODY/pair_body_rounded_polygon.cpp src/BODY/pair_body_rounded_polyhedron.cpp src/CLASS2/dihedral_class2.cpp src/COLLOID/pair_colloid.cpp src/GPU/Install.sh src/GPU/fix_gpu.cpp src/GPU/fix_gpu.h src/GPU/fix_nh_gpu.cpp src/GPU/fix_nh_gpu.h src/GPU/fix_npt_gpu.cpp src/GPU/fix_npt_gpu.h src/GPU/fix_nve_asphere_gpu.cpp src/GPU/fix_nve_asphere_gpu.h src/GPU/fix_nve_gpu.cpp src/GPU/fix_nve_gpu.h src/GPU/fix_nvt_gpu.cpp src/GPU/fix_nvt_gpu.h src/GPU/gpu_extra.h src/GPU/pair_beck_gpu.cpp src/GPU/pair_born_coul_long_cs_gpu.cpp src/GPU/pair_born_coul_long_gpu.cpp src/GPU/pair_born_coul_wolf_cs_gpu.cpp src/GPU/pair_born_coul_wolf_gpu.cpp src/GPU/pair_born_gpu.cpp src/GPU/pair_buck_coul_cut_gpu.cpp src/GPU/pair_buck_coul_long_gpu.cpp src/GPU/pair_buck_gpu.cpp src/GPU/pair_colloid_gpu.cpp src/GPU/pair_coul_cut_gpu.cpp src/GPU/pair_coul_debye_gpu.cpp src/GPU/pair_coul_dsf_gpu.cpp src/GPU/pair_coul_long_cs_gpu.cpp src/GPU/pair_coul_long_gpu.cpp src/GPU/pair_dpd_gpu.cpp src/GPU/pair_dpd_tstat_gpu.cpp src/GPU/pair_eam_alloy_gpu.cpp src/GPU/pair_eam_fs_gpu.cpp src/GPU/pair_eam_gpu.cpp src/GPU/pair_gauss_gpu.cpp src/GPU/pair_gayberne_gpu.cpp src/GPU/pair_lj96_cut_gpu.cpp src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp src/GPU/pair_lj_charmm_coul_charmm_gpu.h src/GPU/pair_lj_charmm_coul_long_gpu.cpp src/GPU/pair_lj_class2_coul_long_gpu.cpp src/GPU/pair_lj_class2_gpu.cpp src/GPU/pair_lj_cubic_gpu.cpp src/GPU/pair_lj_cut_coul_cut_gpu.cpp src/GPU/pair_lj_cut_coul_debye_gpu.cpp src/GPU/pair_lj_cut_coul_dsf_gpu.cpp src/GPU/pair_lj_cut_coul_long_gpu.cpp src/GPU/pair_lj_cut_coul_msm_gpu.cpp src/GPU/pair_lj_cut_dipole_cut_gpu.cpp src/GPU/pair_lj_cut_dipole_long_gpu.cpp src/GPU/pair_lj_cut_gpu.cpp src/GPU/pair_lj_cut_tip4p_long_gpu.cpp src/GPU/pair_lj_expand_coul_long_gpu.cpp src/GPU/pair_lj_expand_gpu.cpp src/GPU/pair_lj_gromacs_gpu.cpp src/GPU/pair_lj_sdk_coul_long_gpu.cpp src/GPU/pair_lj_sdk_gpu.cpp src/GPU/pair_lj_sf_dipole_sf_gpu.cpp src/GPU/pair_mie_cut_gpu.cpp src/GPU/pair_morse_gpu.cpp src/GPU/pair_resquared_gpu.cpp src/GPU/pair_soft_gpu.cpp src/GPU/pair_sw_gpu.cpp src/GPU/pair_table_gpu.cpp src/GPU/pair_tersoff_gpu.cpp src/GPU/pair_tersoff_mod_gpu.cpp src/GPU/pair_tersoff_zbl_gpu.cpp src/GPU/pair_ufm_gpu.cpp src/GPU/pair_vashishta_gpu.cpp src/GPU/pair_yukawa_colloid_gpu.cpp src/GPU/pair_yukawa_gpu.cpp src/GPU/pair_zbl_gpu.cpp src/GPU/pppm_gpu.cpp src/GRANULAR/fix_pour.cpp src/GRANULAR/fix_pour.h src/KIM/fix_store_kim.cpp src/KIM/fix_store_kim.h src/KIM/kim_command.cpp src/KIM/kim_command.h src/KIM/kim_init.cpp src/KIM/kim_init.h src/KIM/kim_interactions.cpp src/KIM/kim_interactions.h src/KIM/kim_param.cpp src/KIM/kim_param.h src/KIM/kim_property.cpp src/KIM/kim_property.h src/KIM/kim_query.cpp src/KIM/kim_query.h src/KIM/pair_kim.cpp src/KIM/pair_kim.h src/KOKKOS/pair_snap_kokkos.h src/KOKKOS/pair_snap_kokkos_impl.h src/KOKKOS/sna_kokkos.h src/KOKKOS/sna_kokkos_impl.h src/KSPACE/pair_buck_coul_long.cpp src/KSPACE/pair_buck_coul_msm.cpp src/MAKE/OPTIONS/Makefile.g++_openmpi src/MAKE/OPTIONS/Makefile.g++_serial src/MAKE/OPTIONS/Makefile.oneapi src/MC/fix_tfmc.cpp src/MISC/fix_deposit.cpp src/MISC/fix_deposit.h src/MLIAP/README src/MLIAP/README.md src/MLIAP/compute_mliap.cpp src/MLIAP/mliap_data.cpp src/MLIAP/mliap_data.h src/MLIAP/mliap_descriptor_snap.cpp src/MLIAP/mliap_model_linear.cpp src/MLIAP/mliap_model_nn.cpp src/MLIAP/mliap_model_nn.h src/MLIAP/mliap_model_python_couple.pyx src/MLIAP/mliap_model_quadratic.cpp src/MLIAP/pair_mliap.cpp src/MOLECULE/dihedral_helix.cpp src/PYTHON/pair_python.cpp src/SHOCK/fix_append_atoms.cpp src/SHOCK/fix_wall_piston.cpp src/SNAP/pair_snap.cpp src/STUBS/Makefile src/STUBS/Makefile.mingw32-cross src/STUBS/Makefile.mingw64-cross src/STUBS/mpi.c src/STUBS/mpi.cpp src/STUBS/mpi.h src/USER-DRUDE/README src/USER-FEP/README src/USER-FEP/compute_fep.cpp src/USER-FEP/compute_fep.h src/USER-FEP/fix_adapt_fep.cpp src/USER-FEP/pair_coul_cut_soft.cpp src/USER-FEP/pair_coul_long_soft.cpp src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp src/USER-FEP/pair_lj_cut_coul_long_soft.cpp src/USER-FEP/pair_lj_cut_soft.cpp src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp src/USER-FEP/pair_tip4p_long_soft.cpp src/USER-INTEL/fix_intel.cpp src/USER-MISC/dihedral_fourier.cpp src/USER-MISC/dihedral_nharmonic.cpp src/USER-MISC/improper_cossq.cpp src/USER-MISC/improper_fourier.cpp src/USER-OMP/dihedral_class2_omp.cpp src/USER-OMP/dihedral_helix_omp.cpp src/USER-OMP/dihedral_nharmonic_omp.cpp src/USER-OMP/improper_cossq_omp.cpp src/USER-OMP/pair_lj_relres_omp.cpp src/USER-OMP/pair_lj_relres_omp.h src/USER-REACTION/fix_bond_react.cpp src/USER-REACTION/fix_bond_react.h src/atom.cpp src/citeme.cpp src/citeme.h src/compute_chunk_atom.cpp src/compute_global_atom.cpp src/compute_reduce.cpp src/deprecated.cpp src/deprecated.h src/dihedral_zero.cpp src/dump_cfg.cpp src/error.cpp src/fix_addforce.cpp src/fix_ave_chunk.cpp src/fix_ave_chunk.h src/fix_ave_histo_weight.cpp src/fix_nh.cpp src/fix_property_atom.cpp src/image.cpp src/image.h src/imbalance_time.cpp src/improper_zero.cpp src/info.cpp src/kspace.cpp src/lammps.cpp src/library.cpp src/main.cpp src/molecule.cpp src/molecule.h src/pair_buck_coul_cut.cpp src/pair_buck_coul_cut.h src/pair_lj_relres.cpp src/pair_lj_relres.h src/reset_atom_ids.h src/update.cpp src/utils.cpp src/utils.h src/version.h tools/fep/README tools/fep/bar.py tools/fep/fdti.py tools/fep/fep.py tools/fep/nti.py unittest/c-library/test_library_config.cpp unittest/commands/data.fourmol unittest/commands/in.fourmol unittest/commands/test_kim_commands.cpp unittest/commands/test_simple_commands.cpp unittest/force-styles/CMakeLists.txt unittest/force-styles/test_config_reader.cpp unittest/force-styles/test_config_reader.h unittest/force-styles/test_dihedral_style.cpp unittest/force-styles/test_improper_style.cpp unittest/force-styles/tests/atomic-pair-lj_relres.yaml unittest/force-styles/tests/data.fourmol unittest/force-styles/tests/dihedral-charmm.yaml unittest/force-styles/tests/dihedral-charmmfsw.yaml unittest/force-styles/tests/dihedral-class2.yaml unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml unittest/force-styles/tests/dihedral-fourier.yaml unittest/force-styles/tests/dihedral-harmonic.yaml unittest/force-styles/tests/dihedral-helix.yaml unittest/force-styles/tests/dihedral-hybrid.yaml unittest/force-styles/tests/dihedral-multi_harmonic.yaml unittest/force-styles/tests/dihedral-nharmonic.yaml unittest/force-styles/tests/dihedral-opls.yaml unittest/force-styles/tests/dihedral-quadratic.yaml unittest/force-styles/tests/dihedral-zero.yaml unittest/force-styles/tests/improper-class2.yaml unittest/force-styles/tests/improper-cossq.yaml unittest/force-styles/tests/improper-cvff.yaml unittest/force-styles/tests/improper-distance.yaml unittest/force-styles/tests/improper-distharm.yaml unittest/force-styles/tests/improper-fourier.yaml unittest/force-styles/tests/improper-harmonic.yaml unittest/force-styles/tests/improper-hybrid.yaml unittest/force-styles/tests/improper-inversion_harmonic.yaml unittest/force-styles/tests/improper-ring.yaml unittest/force-styles/tests/improper-sqdistharm.yaml unittest/force-styles/tests/improper-umbrella.yaml unittest/force-styles/tests/improper-zero.yaml unittest/force-styles/tests/in.fourmol unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml unittest/force-styles/tests/mol-pair-buck_coul_long.yaml unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml unittest/force-styles/tests/mol-pair-buck_coul_table.yaml unittest/formats/CMakeLists.txt unittest/formats/test_molecule_file.cpp unittest/python/CMakeLists.txt unittest/python/python-formats.py unittest/python/python-open.py unittest/utils/test_utils.cpp