diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2ba939c824..efdbfa2840 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -7,6 +7,10 @@ cmake_minimum_required(VERSION 3.10) if(POLICY CMP0074) cmake_policy(SET CMP0074 NEW) endif() +# set policy to silence warnings about ignoring ${CMAKE_REQUIRED_LIBRARIES} but use it +if(POLICY CMP0075) + cmake_policy(SET CMP0075 NEW) +endif() # set policy to silence warnings about missing executable permissions in # pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW if(POLICY CMP0109) @@ -385,9 +389,9 @@ pkg_depends(EXTRA-MOLECULE MOLECULE) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) -find_package(OpenMP QUIET) -if(OpenMP_FOUND) - check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) +find_package(OpenMP COMPONENTS CXX QUIET) +if(OpenMP_CXX_FOUND) + check_omp_h_include() if(HAVE_OMP_H_INCLUDE) set(BUILD_OMP_DEFAULT ON) endif() @@ -396,8 +400,8 @@ endif() option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT}) if(BUILD_OMP) - find_package(OpenMP REQUIRED) - check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + find_package(OpenMP COMPONENTS CXX REQUIRED) + check_omp_h_include() if(NOT HAVE_OMP_H_INCLUDE) message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") endif() diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 9b75209e16..561f2168e2 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -24,6 +24,21 @@ function(validate_option name values) endif() endfunction(validate_option) +# helper function to check for usable omp.h header +function(check_omp_h_include) + find_package(OpenMP COMPONENTS CXX QUIET) + if(OpenMP_CXX_FOUND) + set(CMAKE_REQUIRED_FLAGS ${OpenMP_CXX_FLAGS}) + set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS}) + set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS}) + set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES}) + check_include_file_cxx(omp.h _have_omp_h) + else() + set(_have_omp_h FALSE) + endif() + set(HAVE_OMP_H_INCLUDE ${_have_omp_h} PARENT_SCOPE) +endfunction() + # helper function for getting the most recently modified file or folder from a glob pattern function(get_newest_file path variable) file(GLOB _dirs ${path}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 2117397494..6ac6cf651d 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -15,8 +15,9 @@ if(Kokkos_ENABLE_OPENMP) if(NOT BUILD_OMP) message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") else() - if(LAMMPS_OMP_COMPAT_LEVEL LESS 4) - message(FATAL_ERROR "Compiler must support OpenMP 4.0 or later with Kokkos_ENABLE_OPENMP") + # NVHPC does not seem to provide a detectable OpenMP version, but is far beyond version 3.1 + if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC")) + message(FATAL_ERROR "Compiler must support OpenMP 3.1 or later with Kokkos_ENABLE_OPENMP") endif() endif() endif() diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index f1964f3e0f..fce451d803 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -28,10 +28,3 @@ set(MPI_CXX "clang++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "clang" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_CXX "clang++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/gcc.cmake b/cmake/presets/gcc.cmake index cb626ea019..42cd30d149 100644 --- a/cmake/presets/gcc.cmake +++ b/cmake/presets/gcc.cmake @@ -19,11 +19,3 @@ set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Og -g -std=f2003" CACHE STRING "" FORCE) set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE) set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) - -set(OpenMP_C "gcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_CXX "g++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/nvhpc.cmake b/cmake/presets/nvhpc.cmake new file mode 100644 index 0000000000..cfacce17ad --- /dev/null +++ b/cmake/presets/nvhpc.cmake @@ -0,0 +1,9 @@ +# preset that will enable Nvidia HPC SDK compilers with support for MPI and OpenMP (on Linux boxes) + +set(CMAKE_CXX_COMPILER "nvc++" CACHE STRING "" FORCE) +set(CMAKE_C_COMPILER "nvc" CACHE STRING "" FORCE) +set(CMAKE_Fortran_COMPILER "nvfortran" CACHE STRING "" FORCE) +set(MPI_CXX "nvc++" CACHE STRING "" FORCE) +set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +unset(HAVE_OMP_H_INCLUDE CACHE) + diff --git a/cmake/presets/pedantic.cmake b/cmake/presets/pedantic.cmake index 11c74dbaa4..9bc0d036dd 100644 --- a/cmake/presets/pedantic.cmake +++ b/cmake/presets/pedantic.cmake @@ -1,4 +1,4 @@ -# preset that will restore gcc/g++ with support for MPI and OpenMP (on Linux boxes) +# preset that will set gcc/g++ with extra warnings enabled and support for MPI and OpenMP (on Linux boxes) set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE) @@ -17,10 +17,3 @@ set(MPI_Fortran "gfortran" CACHE STRING "" FORCE) set(MPI_Fortran_COMPILER "mpifort" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "gcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_CXX "g++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/pgi.cmake b/cmake/presets/pgi.cmake index 2b7fee7efa..4d499a2429 100644 --- a/cmake/presets/pgi.cmake +++ b/cmake/presets/pgi.cmake @@ -7,10 +7,3 @@ set(MPI_CXX "pgc++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "pgcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-mp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_CXX "pgc++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-mp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index e800df613a..90858ef9a9 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -295,6 +295,7 @@ OPT. * :doc:`vashishta (gko) ` * :doc:`vashishta/table (o) ` * :doc:`wf/cut ` + * :doc:`ylz ` * :doc:`yukawa (gko) ` * :doc:`yukawa/colloid (go) ` * :doc:`zbl (gko) ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 4e42ce92ba..2a3f5fc391 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -200,6 +200,7 @@ particle models including ellipsoids, 2d lines, and 3d triangles. * :doc:`Howto spherical ` * :doc:`pair_style gayberne ` * :doc:`pair_style resquared ` +* :doc:`pair_style ylz ` * `doc/PDF/pair_gayberne_extra.pdf `_ * `doc/PDF/pair_resquared_extra.pdf `_ * examples/ASPHERE diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index a9b97b05c0..2249eb3c58 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -374,6 +374,7 @@ accelerated styles exist. * :doc:`vashishta ` - Vashishta 2-body and 3-body potential * :doc:`vashishta/table ` - * :doc:`wf/cut ` - Wang-Frenkel Potential for short-ranged interactions +* :doc:`ylz ` - Yuan-Li-Zhang Potential for anisotropic interactions * :doc:`yukawa ` - Yukawa potential * :doc:`yukawa/colloid ` - screened Yukawa potential for finite-size particles * :doc:`zbl ` - Ziegler-Biersack-Littmark potential diff --git a/doc/src/pair_ylz.rst b/doc/src/pair_ylz.rst new file mode 100644 index 0000000000..cb59385579 --- /dev/null +++ b/doc/src/pair_ylz.rst @@ -0,0 +1,177 @@ +.. index:: pair_style ylz + +pair_style ylz command +=========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style ylz cutoff + + +* cutoff = global cutoff for interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style ylz 2.6 + pair_coeff * * 1.0 1.0 4 3 0.0 2.6 + + +Description +""""""""""" + +.. versionadded:: TBD + +The *ylz* (Yuan-Li-Zhang) style computes an anisotropic interaction +between pairs of coarse-grained particles considering the relative +particle orientations. This potential was originally developed as a +particle-based solvent-free model for biological membranes +:ref:`(Yuan2010a) `. Unlike :doc:`pair_style gayberne +`, whose orientation dependence is strictly derived from +the closest distance between two ellipsoidal rigid bodies, the +orientation-dependence of this pair style is mathematically defined such +that the particles can self-assemble into one-particle-thick fluid +membranes. The potential of this pair style is described by: + +.. math:: + + U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} {u}_R(r)+\left [ 1-\phi (\mathbf{\hat{r}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<{r}_{min} \\ {u}_A(r)\phi (\mathbf{\hat{r}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ {r}_{min}`, nanoparticle +endocytosis :ref:`(Huang) `, modeling of red blood cell membranes +:ref:`(Fu) `, :ref:`(Appshaw) `, and modeling of cell +elasticity :ref:`(Becton) `. + +Use of this pair style requires the NVE, NVT, or NPT fixes with the +*asphere* extension (e.g. :doc:`fix nve/asphere `) in +order to integrate particle rotation. Additionally, :doc:`atom_style +ellipsoid ` should be used since it defines the rotational +state of each particle. + +The following coefficients must be defined for each pair of atoms types +via the :doc:`pair_coeff ` command as in the examples above, +or in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands, or by +mixing as described below: + +* :math:`\epsilon` = well depth (energy units) +* :math:`\sigma` = minimum effective particle radii (distance units) +* :math:`\zeta` = tune parameter for the slope of the attractive branch +* :math:`\mu` = parameter related to bending rigidity +* :math:`\beta` = parameter related to the spontaneous curvature +* cutoff (distance units) + +The last coefficient is optional. If not specified, the global +cutoff specified in the pair_style command is used. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +The :doc:`pair_modify ` table option is not relevant for +this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +The *ylz* style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +This pair style requires that atoms store torque and a quaternion to +represent their orientation, as defined by the :doc:`atom_style +`. It also requires they store a per-atom :doc:`shape +`. The particles cannot store a per-particle diameter. To avoid +being mistakenly considered as point particles, the shape parameters ought +to be non-spherical, like [1 0.99 0.99]. Unlike the :doc:`resquared +` pair style for which the shape directly determines the +mathematical expressions of the potential, the shape parameters for this +pair style is only involved in the computation of the moment of inertia +and thus only influences the rotational dynamics of individual +particles. + +This pair style requires that **all** atoms are ellipsoids as defined by +the :doc:`atom_style ellipsoid ` command. + + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`fix nve/asphere +:doc:`, `compute temp/asphere `, +:doc::doc:`pair_style resquared `, :doc:`pair_style +:doc:gayberne ` + +Default +""""""" + +none + +---------- + +.. _Yuan: + +**(Yuan2010a)** Yuan, Huang, Li, Lykotrafitis, Zhang, Phys. Rev. E, 82, 011905(2010). + +**(Yuan2010b)** Yuan, Huang, Zhang, Soft. Matter, 6, 4571(2010). + +.. _Huang: + +**(Huang)** Huang, Zhang, Yuan, Gao, Zhang, Nano Lett. 13, 4546(2013). + +.. _Fu: + +**(Fu)** Fu, Peng, Yuan, Kfoury, Young, Comput. Phys. Commun, 210, 193-203(2017). + +.. _Appshaw: + +**(Appshaw)** Appshaw, Seddon, Hanna, Soft. Matter,18, 1747(2022). + +.. _Becton: + +**(Becton)** Becton, Averett, Wang, Biomech. Model. Mechanobiology, 18, 425-433(2019). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 2b6354d6fe..61c1d45ba7 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -123,6 +123,7 @@ Antonelli api Apoorva Appl +Appshaw apptainer Apu arallel @@ -181,6 +182,7 @@ Avalos avalue aveforce Avendano +Averett avi AVX awpmd @@ -237,6 +239,7 @@ bcolor bdiam bdw Beckman +Becton Belak Bellott bem @@ -270,6 +273,7 @@ bilayers binsize binstyle binutils +Biomech biomolecular biomolecule Biomolecules @@ -924,6 +928,7 @@ Emmrich emol eN endian +endocytosis energetics energyCorr eng @@ -1155,6 +1160,7 @@ ftm ftol fuer fugacity +Fu Fumi func funcs @@ -1306,6 +1312,7 @@ Hamaker Hamel Hammerschmidt Hanley +Hanna haptic Haque Hara @@ -1657,6 +1664,7 @@ kepler keV Keyes keyfile +Kfoury Khersonskii Khrapak Khvostov @@ -1912,6 +1920,7 @@ lwsock lx ly Lybrand +Lykotrafitis lyon Lysogorskiy Lyulin @@ -2022,6 +2031,7 @@ MEAM meamf meanDist mech +Mechanobiology Mecke mediumaquamarine mediumblue @@ -3143,6 +3153,7 @@ seagreen Secor sectoring sed +Seddon segmental Seifert Seleson @@ -3899,6 +3910,7 @@ yhi yi ylat ylo +ylz ymax ymin yml diff --git a/examples/ASPHERE/README b/examples/ASPHERE/README index 1aa9552bec..c44f7b0934 100644 --- a/examples/ASPHERE/README +++ b/examples/ASPHERE/README @@ -29,8 +29,10 @@ stochastic rotation dynamics solvent, using the fix srd command. box = 2d rigid box particles in SRDs, self-diffusion and viscosity dimer = 2d rigid dimers in SRDs, self-diffusion and viscosity ellipsoid = 2d ellipsoids in SRDs, self-diffusion and viscosity +flat_membrane = 2d flat membrane in NVE, self-diffusion and viscosity line = 2d line-faceted rigid particles, NEMD shearing for viscosity, implicit and in SRDs poly = 2d poly-disperse spheroids in SRDs, self-diffusion and viscosity star = 2d rigid star particles in SRDs, self-diffusion and viscosity tri = 3d triangle-faceted rigid particles in SRDs, NEMD shearing for viscosity +vesicle = 3d vesicle in NVE, self-diffusionand viscosity diff --git a/examples/ASPHERE/flat_membrane/in.flat_membrane b/examples/ASPHERE/flat_membrane/in.flat_membrane new file mode 100644 index 0000000000..c49961eac3 --- /dev/null +++ b/examples/ASPHERE/flat_membrane/in.flat_membrane @@ -0,0 +1,55 @@ +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d2 equal sqrt(3.0)*${r0} +variable d3 equal 3.0*${r0} +variable ro equal 2./${d1}/${d2}/${d3} + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 & + a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane + +group membrane region membrane + +set type 1 mass 1.0 + +set type 1 shape 1 0.99 0.99 + +set group all quat 0 -1 0 90 + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 + + +fix 2 all nve/asphere +run 3000 + + diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 new file mode 100644 index 0000000000..750aa5328c --- /dev/null +++ b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 @@ -0,0 +1,159 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d1 equal 0.97 +variable d2 equal sqrt(3.0)*${r0} +variable d2 equal sqrt(3.0)*0.97 +variable d3 equal 3.0*${r0} +variable d3 equal 3.0*0.97 +variable ro equal 2./${d1}/${d2}/${d3} +variable ro equal 2./0.97/${d2}/${d3} +variable ro equal 2./0.97/1.68008928334181/${d3} +variable ro equal 2./0.97/1.68008928334181/2.91 + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 2.91 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +Lattice spacing in x,y,z = 0.97 1.6800893 2.91 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +Created orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + 1 by 1 by 1 MPI processor grid +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane +Created 1920 atoms + using lattice units in orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + create_atoms CPU = 0.001 seconds + +group membrane region membrane +1920 atoms in group membrane + +set type 1 mass 1.0 +Setting atom values ... + 1920 settings made for mass + +set type 1 shape 1 1 1 +Setting atom values ... + 1920 settings made for shape + +set group all quat 0 -1 0 90 +Setting atom values ... + 1920 settings made for quat + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom +velocity all create 0.23 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.23 ${T} ${LD} 48279 +fix 1 all langevin 0.23 0.23 ${LD} 48279 +fix 1 all langevin 0.23 0.23 1 48279 + + +fix 2 all nve/asphere +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 22 23 65 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes + Step Temp Press Pxx Pyy + 0 0.23 -0.0073508785 -0.012283389 -0.012234574 + 200 0.20903886 -0.0010605951 -0.0011885957 -0.00198842 + 400 0.21898026 -0.00069250685 -0.0013217981 -0.00073225707 + 600 0.22689361 -0.00057919328 -0.00076880503 -0.0010242283 + 800 0.22983221 -0.00032145682 -0.00051928834 -0.00059337525 + 1000 0.23819392 -0.00027969126 -0.00088082301 -5.2666567e-05 + 1200 0.22053795 -0.00029571329 -0.0004446455 -0.00035529929 + 1400 0.22285021 -0.0002690371 -0.00068896571 -3.6258442e-05 + 1600 0.22687044 2.8599875e-05 -0.00032651798 0.0004056081 + 1800 0.23356905 -2.28742e-05 -0.00027073251 0.00025081131 + 2000 0.22499821 8.8230586e-06 -7.5750159e-05 0.0001988705 + 2200 0.23162995 -9.026855e-05 -0.00025832535 5.4904927e-05 + 2400 0.22920223 0.00016700455 3.5283125e-05 0.00034955857 + 2600 0.2260299 5.3095557e-05 0.00025691786 0.00013353467 + 2800 0.2296401 0.00043234854 0.00058344966 0.00063645193 + 3000 0.22564577 2.6423111e-05 8.9918406e-05 0.00022146229 +Loop time of 6.76659 on 1 procs for 3000 steps with 1920 atoms + +Performance: 383058.431 tau/day, 443.355 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.7968 | 5.7968 | 5.7968 | 0.0 | 85.67 +Neigh | 0.086077 | 0.086077 | 0.086077 | 0.0 | 1.27 +Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.51 +Output | 0.00038014 | 0.00038014 | 0.00038014 | 0.0 | 0.01 +Modify | 0.8268 | 0.8268 | 0.8268 | 0.0 | 12.22 +Other | | 0.02181 | | | 0.32 + +Nlocal: 1920 ave 1920 max 1920 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 772 ave 772 max 772 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 46804 ave 46804 max 46804 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 46804 +Ave neighs/atom = 24.377083 +Neighbor list builds = 99 +Dangerous builds = 0 + + +Total wall time: 0:00:06 diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 new file mode 100644 index 0000000000..7bbe99b58b --- /dev/null +++ b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 @@ -0,0 +1,159 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d1 equal 0.97 +variable d2 equal sqrt(3.0)*${r0} +variable d2 equal sqrt(3.0)*0.97 +variable d3 equal 3.0*${r0} +variable d3 equal 3.0*0.97 +variable ro equal 2./${d1}/${d2}/${d3} +variable ro equal 2./0.97/${d2}/${d3} +variable ro equal 2./0.97/1.68008928334181/${d3} +variable ro equal 2./0.97/1.68008928334181/2.91 + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 2.91 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +Lattice spacing in x,y,z = 0.97 1.6800893 2.91 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +Created orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + 1 by 1 by 4 MPI processor grid +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane +Created 1920 atoms + using lattice units in orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + create_atoms CPU = 0.001 seconds + +group membrane region membrane +1920 atoms in group membrane + +set type 1 mass 1.0 +Setting atom values ... + 1920 settings made for mass + +set type 1 shape 1 1 1 +Setting atom values ... + 1920 settings made for shape + +set group all quat 0 -1 0 90 +Setting atom values ... + 1920 settings made for quat + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom +velocity all create 0.23 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.23 ${T} ${LD} 48279 +fix 1 all langevin 0.23 0.23 ${LD} 48279 +fix 1 all langevin 0.23 0.23 1 48279 + + +fix 2 all nve/asphere +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 22 23 65 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.794 | 5.472 Mbytes + Step Temp Press Pxx Pyy + 0 0.23 -0.0073508785 -0.012283389 -0.012234574 + 200 0.20647718 -0.0012368074 -0.0021167303 -0.0015343502 + 400 0.21648371 -0.00085695085 -0.0015627331 -0.0011177093 + 600 0.22929515 -0.00050218657 -0.0008332 -0.00062622609 + 800 0.22062664 -0.00049172378 -0.000611884 -0.00075089294 + 1000 0.22422425 -0.00039405068 -0.00037600355 -0.00070786572 + 1200 0.2298767 -0.00025939082 -0.00021616578 -0.00053125505 + 1400 0.2335927 5.8028332e-05 0.00017530192 -3.1675138e-05 + 1600 0.22884878 -0.0001733902 -0.0008056431 0.00014276754 + 1800 0.22813498 0.00019873459 0.00051040124 5.8860949e-05 + 2000 0.2273166 -3.3595127e-05 0.0001705632 -0.00026498213 + 2200 0.2251643 -2.4517311e-05 -4.0618888e-05 1.066658e-05 + 2400 0.22460629 -4.5661259e-05 -0.00019144039 -1.6649099e-05 + 2600 0.23085675 0.00014029405 0.00017983536 0.00017895001 + 2800 0.22364591 4.2999164e-05 -0.00011000466 0.00024363243 + 3000 0.23421357 0.00023505702 0.00020752013 0.00053567111 +Loop time of 4.68577 on 4 procs for 3000 steps with 1920 atoms + +Performance: 553164.568 tau/day, 640.237 timesteps/s +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00015072 | 1.6029 | 3.8573 | 131.7 | 34.21 +Neigh | 0.00055747 | 0.025423 | 0.065858 | 17.0 | 0.54 +Comm | 0.0052259 | 0.48173 | 1.624 | 96.5 | 10.28 +Output | 0.0003894 | 0.023428 | 0.047223 | 15.0 | 0.50 +Modify | 0.00037337 | 0.2141 | 0.44595 | 46.3 | 4.57 +Other | | 2.338 | | | 49.90 + +Nlocal: 480 ave 1011 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 860 ave 1771 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 11697.8 ave 30095 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 46791 +Ave neighs/atom = 24.370313 +Neighbor list builds = 99 +Dangerous builds = 0 + + +Total wall time: 0:00:04 diff --git a/examples/ASPHERE/vesicle/in.vesicle b/examples/ASPHERE/vesicle/in.vesicle new file mode 100644 index 0000000000..ae8e2e3d75 --- /dev/null +++ b/examples/ASPHERE/vesicle/in.vesicle @@ -0,0 +1,33 @@ +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 2 all nve/asphere + +run 3000 + diff --git a/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 new file mode 100644 index 0000000000..f974a524e6 --- /dev/null +++ b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 +Reading data file ... + orthogonal box = (-35 -35 -35) to (35 35 35) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2938 atoms + 2938 ellipsoids + read_data CPU = 0.010 seconds + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom +velocity all create 0.2 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.2 ${T} ${LD} 48279 +fix 1 all langevin 0.2 0.2 ${LD} 48279 +fix 1 all langevin 0.2 0.2 1 48279 +fix 2 all nve/asphere + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 39 39 39 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.091 | 5.091 | 5.091 Mbytes + Step Temp Press Pxx Pyy + 0 0.2 -0.0054891414 -0.0052713616 -0.0053641136 + 200 0.12816247 -0.0051288861 -0.0048542514 -0.0049847561 + 400 0.1377632 -0.0048071582 -0.0045651263 -0.0048444087 + 600 0.14983781 -0.0045305725 -0.0043305994 -0.0046127777 + 800 0.16205271 -0.0041176346 -0.0040534483 -0.0041351779 + 1000 0.17462122 -0.0037000069 -0.0034938539 -0.0037915494 + 1200 0.18335448 -0.0032674318 -0.0032790248 -0.0031967931 + 1400 0.19195613 -0.0029332101 -0.0030823703 -0.0028287799 + 1600 0.19261762 -0.0025263447 -0.0025152249 -0.0026205398 + 1800 0.19758674 -0.0021087725 -0.001981333 -0.002309048 + 2000 0.19748896 -0.0017662369 -0.0019316344 -0.0016696035 + 2200 0.20196986 -0.0013363214 -0.0015581191 -0.0013384961 + 2400 0.20109248 -0.0009190831 -0.0010331417 -0.0010664316 + 2600 0.20228664 -0.00053590675 -0.00071808747 -0.00050218533 + 2800 0.20512955 -0.00030845899 -0.00016244901 -0.00047877516 + 3000 0.19855941 -7.9520073e-05 -0.00014969215 -5.4724226e-06 +Loop time of 9.6866 on 1 procs for 3000 steps with 2938 atoms + +Performance: 26758.610 tau/day, 309.706 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.3097 | 8.3097 | 8.3097 | 0.0 | 85.79 +Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.40 +Comm | 0.0021766 | 0.0021766 | 0.0021766 | 0.0 | 0.02 +Output | 0.00048628 | 0.00048628 | 0.00048628 | 0.0 | 0.01 +Modify | 1.3043 | 1.3043 | 1.3043 | 0.0 | 13.47 +Other | | 0.0309 | | | 0.32 + +Nlocal: 2938 ave 2938 max 2938 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 73242 ave 73242 max 73242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 73242 +Ave neighs/atom = 24.929204 +Neighbor list builds = 26 +Dangerous builds = 0 + +Total wall time: 0:00:09 diff --git a/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 new file mode 100644 index 0000000000..0340219494 --- /dev/null +++ b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 +Reading data file ... + orthogonal box = (-35 -35 -35) to (35 35 35) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2938 atoms + 2938 ellipsoids + read_data CPU = 0.137 seconds + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom +velocity all create 0.2 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.2 ${T} ${LD} 48279 +fix 1 all langevin 0.2 0.2 ${LD} 48279 +fix 1 all langevin 0.2 0.2 1 48279 +fix 2 all nve/asphere + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 39 39 39 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.9 | 4.902 Mbytes + Step Temp Press Pxx Pyy + 0 0.2 -0.0054891414 -0.0052713616 -0.0053641136 + 200 0.12893798 -0.0051492794 -0.0048734875 -0.0049624005 + 400 0.13798694 -0.004875313 -0.0047071897 -0.0049305051 + 600 0.14725193 -0.0046349542 -0.004719983 -0.0045791451 + 800 0.16146954 -0.0042232199 -0.0040789193 -0.0043672895 + 1000 0.17268468 -0.0037146703 -0.0036270393 -0.0039169034 + 1200 0.18266242 -0.0032749755 -0.0032971704 -0.0033323855 + 1400 0.18500165 -0.0028179031 -0.0030659821 -0.0027519633 + 1600 0.19513132 -0.0023407512 -0.0025109801 -0.0023416835 + 1800 0.19645259 -0.0019995412 -0.0019064341 -0.0021757747 + 2000 0.19658104 -0.0015897919 -0.0015850523 -0.0016828478 + 2200 0.1989936 -0.0011794062 -0.0011779716 -0.0012070706 + 2400 0.20011525 -0.0009147432 -0.00094040885 -0.001073922 + 2600 0.2013975 -0.00059253676 -0.00051920304 -0.00075138934 + 2800 0.19715513 -0.00020995605 -0.00024386426 -0.0005475745 + 3000 0.1976782 -0.0001308553 5.693004e-05 -0.00034478469 +Loop time of 8.46954 on 4 procs for 3000 steps with 2938 atoms + +Performance: 30603.800 tau/day, 354.211 timesteps/s +77.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1751 | 2.4162 | 2.6707 | 13.2 | 28.53 +Neigh | 0.0090503 | 0.0098389 | 0.010503 | 0.6 | 0.12 +Comm | 3.5807 | 4.1526 | 4.9283 | 24.3 | 49.03 +Output | 0.00032165 | 0.0029648 | 0.010842 | 8.4 | 0.04 +Modify | 0.34554 | 0.37442 | 0.39198 | 2.8 | 4.42 +Other | | 1.514 | | | 17.87 + +Nlocal: 734.5 ave 739 max 730 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 420.25 ave 424 max 415 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 18304.5 ave 19839 max 16636 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 73218 +Ave neighs/atom = 24.921035 +Neighbor list builds = 25 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/ASPHERE/vesicle/read_data.vesicle1026 b/examples/ASPHERE/vesicle/read_data.vesicle1026 new file mode 100644 index 0000000000..fd19a28dc9 --- /dev/null +++ b/examples/ASPHERE/vesicle/read_data.vesicle1026 @@ -0,0 +1,5894 @@ +vesicle with diameter = 30.000000 + 2938 atoms + 2938 ellipsoids + +2 atom types + + -35.000000 35.000000 xlo xhi + -35.000000 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/pair_wf_cut.h +/pair_ylz.cpp +/pair_ylz.h /pair_momb.cpp /pair_momb.h /pppm.cpp diff --git a/src/ASPHERE/pair_ylz.cpp b/src/ASPHERE/pair_ylz.cpp new file mode 100644 index 0000000000..7504bb9d8e --- /dev/null +++ b/src/ASPHERE/pair_ylz.cpp @@ -0,0 +1,509 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mehdi Baghaee (SUSTech) +------------------------------------------------------------------------- */ + +#include "pair_ylz.h" + +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include + +using namespace LAMMPS_NS; +using MathConst::MY_4PI; +using MathConst::MY_PI2; +using MathConst::MY_TWOBYSIXTH; + +static const char cite_pair_ylz[] = + "pair ylz command:\n\n" + "@Article{Yuan10,\n" + " author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang},\n" + " title = {One-particle-thick, solvent-free, coarse-grained model for biological and " + "biomimetic fluid membranes},\n" + " journal = {Phys. Rev. E},\n" + " year = 2010,\n" + " volume = 82,\n" + " pages = {011905}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairYLZ::PairYLZ(LAMMPS *lmp) : + Pair(lmp), epsilon(nullptr), sigma(nullptr), cut(nullptr), zeta(nullptr), mu(nullptr), + beta(nullptr) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_ylz); + + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairYLZ::~PairYLZ() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(cut); + memory->destroy(zeta); + memory->destroy(mu); + memory->destroy(beta); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairYLZ::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double evdwl, one_eng, rsq, factor_lj; + double fforce[3], ttor[3], rtor[3], r12[3]; + double a1[3][3], a2[3][3]; + int *ilist, *jlist, *numneigh, **firstneigh; + double *iquat, *jquat; + + evdwl = 0.0; + ev_init(eflag, vflag); + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **x = atom->x; + double **f = atom->f; + double **tor = atom->torque; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + + iquat = bonus[ellipsoid[i]].quat; + MathExtra::quat_to_mat_trans(iquat, a1); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + // r12 = center to center vector + + r12[0] = x[j][0] - x[i][0]; + r12[1] = x[j][1] - x[i][1]; + r12[2] = x[j][2] - x[i][2]; + rsq = MathExtra::dot3(r12, r12); + jtype = type[j]; + + // compute if less than cutoff + + if (rsq < cutsq[itype][jtype]) { + + jquat = bonus[ellipsoid[j]].quat; + MathExtra::quat_to_mat_trans(jquat, a2); + one_eng = ylz_analytic(i, j, a1, a2, r12, rsq, fforce, ttor, rtor); + + fforce[0] *= factor_lj; + fforce[1] *= factor_lj; + fforce[2] *= factor_lj; + ttor[0] *= factor_lj; + ttor[1] *= factor_lj; + ttor[2] *= factor_lj; + + f[i][0] += fforce[0]; + f[i][1] += fforce[1]; + f[i][2] += fforce[2]; + tor[i][0] += ttor[0]; + tor[i][1] += ttor[1]; + tor[i][2] += ttor[2]; + + if (newton_pair || j < nlocal) { + rtor[0] *= factor_lj; + rtor[1] *= factor_lj; + rtor[2] *= factor_lj; + f[j][0] -= fforce[0]; + f[j][1] -= fforce[1]; + f[j][2] -= fforce[2]; + tor[j][0] += rtor[0]; + tor[j][1] += rtor[1]; + tor[j][2] += rtor[2]; + } + + if (eflag) evdwl = factor_lj * one_eng; + + if (evflag) + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fforce[0], fforce[1], fforce[2], + -r12[0], -r12[1], -r12[2]); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairYLZ::allocate() +{ + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(epsilon, np1, np1, "pair:epsilon"); + memory->create(sigma, np1, np1, "pair:sigma"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(zeta, np1, np1, "pair:zeta"); + memory->create(mu, np1, np1, "pair:mu"); + memory->create(beta, np1, np1, "pair:beta"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairYLZ::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairYLZ::coeff(int narg, char **arg) +{ + if (narg < 8 || narg > 8) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + double zeta_one = utils::numeric(FLERR, arg[4], false, lmp); + double mu_one = utils::numeric(FLERR, arg[5], false, lmp); + double beta_one = utils::numeric(FLERR, arg[6], false, lmp); + double cut_one = utils::numeric(FLERR, arg[7], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + zeta[i][j] = zeta_one; + mu[i][j] = mu_one; + beta[i][j] = beta_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairYLZ::init_style() +{ + avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + if (!avec) error->all(FLERR, "Pair style ylz requires atom style ellipsoid"); + + neighbor->request(this, instance_me); + + // check that all atoms are ellipsoids + + int flag_all, flag = 0; + const int *ellipsoid = atom->ellipsoid; + const int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; ++i) + if (ellipsoid[i] < 0) flag = 1; + MPI_Allreduce(&flag, &flag_all, 1, MPI_INT, MPI_MAX, world); + if (flag_all) error->all(FLERR, "All atoms must be ellipsoids for pair style ylz"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairYLZ::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], sigma[i][i], sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i], sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + } + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + zeta[j][i] = zeta[i][j]; + mu[j][i] = mu[i][j]; + beta[j][i] = beta[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairYLZ::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&zeta[i][j], sizeof(double), 1, fp); + fwrite(&mu[i][j], sizeof(double), 1, fp); + fwrite(&beta[i][j], sizeof(double), 1, fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairYLZ::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (comm->me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (comm->me == 0) { + utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &sigma[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &zeta[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &mu[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error); + } + + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&zeta[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&mu[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairYLZ::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairYLZ::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairYLZ::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %g %g %g\n", i, epsilon[i][i], sigma[i][i], cut[i][i], zeta[i][i], + mu[i][i], beta[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairYLZ::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, epsilon[i][i], sigma[i][i], cut[i][j], + zeta[i][j], mu[i][j], beta[i][j]); +} + +/* ---------------------------------------------------------------------- + compute analytic energy, force (fforce), and torque (ttor & rtor) + based on rotation matrices a + if newton is off, rtor is not calculated for ghost atoms +------------------------------------------------------------------------- */ + +double PairYLZ::ylz_analytic(const int i, const int j, double a1[3][3], double a2[3][3], + double *r12, const double rsq, double *fforce, double *ttor, + double *rtor) + +{ + int *type = atom->type; + int newton_pair = force->newton_pair; + int nlocal = atom->nlocal; + + double r12hat[3]; + MathExtra::normalize3(r12, r12hat); + double r = sqrt(rsq); + + double ni1[3], nj1[3], dphi_drhat[3], dUdrhat[3], dUdni1[3], dUdnj1[3]; + double dphi_dni1[3], dphi_dnj1[3]; + double t, t1, t2, t4, cos_t, U, uR, uA, dUdr, dUdphi; + const double energy_well = epsilon[type[i]][type[j]]; + const double rmin = MY_TWOBYSIXTH * sigma[type[i]][type[j]]; + const double rcut = cut[type[i]][type[j]]; + const double zt = zeta[type[i]][type[j]]; + const double muu = mu[type[i]][type[j]]; + const double sint = beta[type[i]][type[j]]; + + ni1[0] = a1[0][0]; + ni1[1] = a1[0][1]; + ni1[2] = a1[0][2]; + + nj1[0] = a2[0][0]; + nj1[1] = a2[0][1]; + nj1[2] = a2[0][2]; + + const double ninj = MathExtra::dot3(ni1, nj1); + const double ni1rhat = MathExtra::dot3(ni1, r12hat); + const double nj1rhat = MathExtra::dot3(nj1, r12hat); + + const double a = ninj + (sint - ni1rhat) * (sint + nj1rhat) - 2.0 * sint * sint; + const double phi = 1.0 + (a - 1.0) * muu; + + dphi_drhat[0] = muu * ((sint - ni1rhat) * nj1[0] - ni1[0] * (sint + nj1rhat)); + dphi_drhat[1] = muu * ((sint - ni1rhat) * nj1[1] - ni1[1] * (sint + nj1rhat)); + dphi_drhat[2] = muu * ((sint - ni1rhat) * nj1[2] - ni1[2] * (sint + nj1rhat)); + + dphi_dni1[0] = muu * (nj1[0] - r12hat[0] * (sint + nj1rhat)); + dphi_dni1[1] = muu * (nj1[1] - r12hat[1] * (sint + nj1rhat)); + dphi_dni1[2] = muu * (nj1[2] - r12hat[2] * (sint + nj1rhat)); + + dphi_dnj1[0] = muu * (ni1[0] + r12hat[0] * (sint - ni1rhat)); + dphi_dnj1[1] = muu * (ni1[1] + r12hat[1] * (sint - ni1rhat)); + dphi_dnj1[2] = muu * (ni1[2] + r12hat[2] * (sint - ni1rhat)); + + if (r < rmin) { + t = rmin / r; + t2 = t * t; + t4 = t2 * t2; + uR = (t4 - 2.0 * t2) * energy_well; + U = uR + (1.0 - phi) * energy_well; + dUdr = 4.0 * (t2 - t4) / r * energy_well; + dUdphi = -energy_well; + } else { + t = MY_PI2 * (r - rmin) / (rcut - rmin); + cos_t = cos(t); + t1 = cos_t; + + for (int k = 1; k <= 2 * zt - 2; k++) t1 *= cos_t; // get cos()^(2zt-1) + + uA = -energy_well * t1 * cos_t; + U = uA * phi; + dUdr = MY_4PI / (rcut - rmin) * (t1) *sin(t) * phi * energy_well; + dUdphi = uA; + } + + dUdrhat[0] = dUdphi * dphi_drhat[0]; + dUdrhat[1] = dUdphi * dphi_drhat[1]; + dUdrhat[2] = dUdphi * dphi_drhat[2]; + + double dUdrhatrhat = MathExtra::dot3(dUdrhat, r12hat); + + fforce[0] = dUdr * r12hat[0] + (dUdrhat[0] - dUdrhatrhat * r12hat[0]) / r; + fforce[1] = dUdr * r12hat[1] + (dUdrhat[1] - dUdrhatrhat * r12hat[1]) / r; + fforce[2] = dUdr * r12hat[2] + (dUdrhat[2] - dUdrhatrhat * r12hat[2]) / r; + + // torque i + + dUdni1[0] = dUdphi * dphi_dni1[0]; + dUdni1[1] = dUdphi * dphi_dni1[1]; + dUdni1[2] = dUdphi * dphi_dni1[2]; + + MathExtra::cross3(dUdni1, ni1, ttor); //minus sign is replace by swapping ni1 and dUdni1 + + if (newton_pair || j < nlocal) { + + dUdnj1[0] = dUdphi * dphi_dnj1[0]; + dUdnj1[1] = dUdphi * dphi_dnj1[1]; + dUdnj1[2] = dUdphi * dphi_dnj1[2]; + + MathExtra::cross3(dUdnj1, nj1, rtor); //minus sign is replace by swapping ni1 and dUdni1 + } + return U; +} diff --git a/src/ASPHERE/pair_ylz.h b/src/ASPHERE/pair_ylz.h new file mode 100644 index 0000000000..976a4d2465 --- /dev/null +++ b/src/ASPHERE/pair_ylz.h @@ -0,0 +1,56 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(ylz,PairYLZ); +// clang-format on + +#else + +#ifndef LMP_PAIR_YLZ_H +#define LMP_PAIR_YLZ_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairYLZ : public Pair { + public: + PairYLZ(LAMMPS *lmp); + virtual ~PairYLZ(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + protected: + double cut_global; + double **epsilon, **sigma, **cut, **zeta, **mu, **beta; + + class AtomVecEllipsoid *avec; + + void allocate(); + double ylz_analytic(const int i, const int j, double a1[3][3], double a2[3][3], double *r12, + const double rsq, double *fforce, double *ttor, double *rtor); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/math_const.h b/src/math_const.h index 0f6cd5648e..2c5c65f98f 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -30,7 +30,8 @@ namespace MathConst { static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) - static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) + static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2^(1/3) + static constexpr double MY_TWOBYSIXTH = 1.12246204830937298142; // 2^(1/6) // static constexpr double DEG2RAD = MY_PI / 180.0; // degree to radians static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree } // namespace MathConst diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 878492d6c7..b5bd92f2c7 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -49,7 +49,7 @@ else() target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER} YAML_DECLARE_STATIC) endif() target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR}) -target_link_libraries(style_tests PUBLIC gmock Yaml::Yaml lammps) +target_link_libraries(style_tests PUBLIC GTest::GMock Yaml::Yaml lammps) # propagate sanitizer options to test tools if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none"))) @@ -62,7 +62,7 @@ endif() # unit test for error stats class add_executable(test_error_stats test_error_stats.cpp) target_include_directories(test_error_stats PRIVATE ${CMAKE_CURRENT_SOURCE_DIR} ${LAMMPS_SOURCE_DIR}) -target_link_libraries(test_error_stats PRIVATE gtest_main) +target_link_libraries(test_error_stats PRIVATE GTest::GMockMain) add_test(NAME ErrorStats COMMAND test_error_stats) # pair style tester