diff --git a/.github/workflows/check-cpp23.yml b/.github/workflows/check-cpp23.yml new file mode 100644 index 0000000000..2cd53f2208 --- /dev/null +++ b/.github/workflows/check-cpp23.yml @@ -0,0 +1,92 @@ +# GitHub action to build LAMMPS on Linux with gcc and C++23 +name: "Check for C++23 Compatibility" + +on: + push: + branches: + - develop + pull_request: + branches: + - develop + + workflow_dispatch: + +jobs: + build: + name: Build with C++23 support enabled + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + env: + CCACHE_DIR: ${{ github.workspace }}/.ccache + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + with: + fetch-depth: 2 + + - name: Install extra packages + run: | + sudo apt-get update + sudo apt-get install -y ccache \ + libeigen3-dev \ + libcurl4-openssl-dev \ + mold \ + mpi-default-bin \ + mpi-default-dev \ + ninja-build \ + python3-dev + + - name: Create Build Environment + run: mkdir build + + - name: Set up ccache + uses: actions/cache@v4 + with: + path: ${{ env.CCACHE_DIR }} + key: linux-cpp23-ccache-${{ github.sha }} + restore-keys: linux-cpp23-ccache- + + - name: Building LAMMPS via CMake + shell: bash + run: | + ccache -z + python3 -m venv linuxenv + source linuxenv/bin/activate + python3 -m pip install numpy + python3 -m pip install pyyaml + cmake -S cmake -B build \ + -C cmake/presets/most.cmake \ + -C cmake/presets/kokkos-openmp.cmake \ + -D CMAKE_CXX_STANDARD=23 \ + -D CMAKE_CXX_COMPILER=g++ \ + -D CMAKE_C_COMPILER=gcc \ + -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ + -D CMAKE_C_COMPILER_LAUNCHER=ccache \ + -D CMAKE_BUILD_TYPE=Debug \ + -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \ + -D DOWNLOAD_POTENTIALS=off \ + -D BUILD_MPI=on \ + -D BUILD_SHARED_LIBS=on \ + -D BUILD_TOOLS=off \ + -D ENABLE_TESTING=off \ + -D MLIAP_ENABLE_ACE=on \ + -D MLIAP_ENABLE_PYTHON=off \ + -D PKG_AWPMD=on \ + -D PKG_GPU=on \ + -D GPU_API=opencl \ + -D PKG_KOKKOS=on \ + -D PKG_LATBOLTZ=on \ + -D PKG_MDI=on \ + -D PKG_MANIFOLD=on \ + -D PKG_ML-PACE=on \ + -D PKG_ML-RANN=off \ + -D PKG_MOLFILE=on \ + -D PKG_RHEO=on \ + -D PKG_PTM=on \ + -D PKG_PYTHON=on \ + -D PKG_QTB=on \ + -D PKG_SMTBQ=on \ + -G Ninja + cmake --build build + ccache -s diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1bd387b5b9..0c235fa0ba 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -165,6 +165,7 @@ if(MSVC) add_compile_options(/wd4267) add_compile_options(/wd4250) add_compile_options(/EHsc) + add_compile_options(/utf-8) endif() add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 127ca97801..55445bfc33 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -178,6 +178,7 @@ OPT. * :doc:`python/move ` * :doc:`qbmsst ` * :doc:`qeq/comb (o) ` + * :doc:`qeq/ctip ` * :doc:`qeq/dynamic ` * :doc:`qeq/fire ` * :doc:`qeq/point ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index dfed8f7485..a55c9568e3 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -59,6 +59,7 @@ OPT. * :doc:`comb (o) ` * :doc:`comb3 ` * :doc:`cosine/squared ` + * :doc:`coul/ctip ` * :doc:`coul/cut (gko) ` * :doc:`coul/cut/dielectric ` * :doc:`coul/cut/global (o) ` diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst index 2e905b97be..8686a0dec2 100644 --- a/doc/src/compute_rheo_property_atom.rst +++ b/doc/src/compute_rheo_property_atom.rst @@ -81,7 +81,7 @@ includes *xx*, *xy*, *yx*, and *yy*. In 3D, this includes *xx*, *xy*, *xz*, Many properties require their respective fixes, listed below in related commands, be defined. For instance, the *viscosity* attribute is the viscosity of a particle calculated by -:doc:`fix rheo/viscous `. The meaning of less obvious +:doc:`fix rheo/viscosity `. The meaning of less obvious properties is described below. The *phase* property indicates whether the particle is in a fluid state, diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 4919c226fd..ee52be224e 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -357,6 +357,7 @@ accelerated styles exist. * :doc:`python/move ` - move particles using a Python function during a simulation run * :doc:`qbmsst ` - quantum bath multi-scale shock technique time integrator * :doc:`qeq/comb ` - charge equilibration for COMB potential +* :doc:`qeq/ctip ` - charge equilibration for CTIP potential * :doc:`qeq/dynamic ` - charge equilibration via dynamic method * :doc:`qeq/fire ` - charge equilibration via FIRE minimizer * :doc:`qeq/point ` - charge equilibration via point method diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst index fd9830cc48..5fdd3ae772 100644 --- a/doc/src/fix_nonaffine_displacement.rst +++ b/doc/src/fix_nonaffine_displacement.rst @@ -102,7 +102,6 @@ zeroed. The *update* reference style implies the reference state will be updated *nstep* timesteps. The *offset* reference will update the reference state *nstep* timesteps before a multiple of *nevery* timesteps. - ---------- Restart, fix_modify, output, run start/stop, minimize info @@ -129,6 +128,12 @@ This compute is part of the EXTRA-FIX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +As this fix depends on a run including specific reference timesteps, it +currently does not update peratom values if used in conjunction with the +:doc:`rerun command ` since it cannot ensure the necessary reference +timesteps are included. + + Related commands """""""""""""""" diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst index 3b4bb5c723..7986929745 100644 --- a/doc/src/fix_pour.rst +++ b/doc/src/fix_pour.rst @@ -155,6 +155,22 @@ many timesteps until the desired # of particles has been inserted. the :doc:`compute_modify dynamic/dof yes ` command for the temperature compute you are using. +.. admonition:: Implementation Notes + :class: Hint + + The exact insertion procedure depends on many factors (e.g. the range of + diameters inserted or whether molecules are being inserted). However, in + the simplest scenario of monodisperse atoms, the procedure works as + follows. First, the number of timesteps between two insertion events is + calculated as the time for a particle to fall through the insertion region, + accounting for gravity and any region motion. Next, the target number of + particles inserted per event (assuming no failed insertions due to overlaps) + is calculated as the product of the volume fraction and the volume of the + insertion region divided by the volume of a particle (or area in 2D). + Events are repeated until all N particles have been inserted, where + the final event is likely interrupted upon reaching N. Estimates of this + process are printed to the log/screen at the start of a run. + ---------- All other keywords are optional with defaults as shown below. diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst index f353e9a998..fd317666d0 100644 --- a/doc/src/fix_qeq.rst +++ b/doc/src/fix_qeq.rst @@ -1,6 +1,7 @@ .. index:: fix qeq/point .. index:: fix qeq/shielded .. index:: fix qeq/slater +.. index:: fix qeq/ctip .. index:: fix qeq/dynamic .. index:: fix qeq/fire @@ -13,6 +14,9 @@ fix qeq/shielded command fix qeq/slater command ====================== +fix qeq/ctip command +==================== + fix qeq/dynamic command ======================= @@ -27,18 +31,20 @@ Syntax fix ID group-ID style Nevery cutoff tolerance maxiter qfile keyword ... * ID, group-ID are documented in :doc:`fix ` command -* style = *qeq/point* or *qeq/shielded* or *qeq/slater* or *qeq/dynamic* or *qeq/fire* +* style = *qeq/point* or *qeq/shielded* or *qeq/slater* or *qeq/ctip* or *qeq/dynamic* or *qeq/fire* * Nevery = perform charge equilibration every this many steps * cutoff = global cutoff for charge-charge interactions (distance unit) * tolerance = precision to which charges will be equilibrated * maxiter = maximum iterations to perform charge equilibration -* qfile = a filename with QEq parameters or *coul/streitz* or *reaxff* +* qfile = a filename with QEq parameters or *coul/streitz* or *coul/ctip* or *reaxff* * zero or more keyword/value pairs may be appended -* keyword = *alpha* or *qdamp* or *qstep* or *warn* +* keyword = *alpha* or *cdamp* or *maxrepeat* or *qdamp* or *qstep* or *warn* .. parsed-literal:: *alpha* value = Slater type orbital exponent (qeq/slater only) + *cdamp* value = damping parameter for Coulomb interactions (qeq/ctip only) + *maxrepeat* value = number of equilibration cycles allowed to ensure no atoms cross charge bounds (qeq/ctip only) *qdamp* value = damping factor for damped dynamics charge solver (qeq/dynamic and qeq/fire only) *qstep* value = time step size for damped dynamics charge solver (qeq/dynamic and qeq/fire only) *warn* value = do (=yes) or do not (=no) print a warning when the maximum number of iterations is reached @@ -51,6 +57,7 @@ Examples fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1 fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2 fix 1 all qeq/slater 5 10 1.0e-6 100 params alpha 0.2 + fix 1 all qeq/ctip 1 12 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq fix 1 all qeq/fire 1 10 1.0e-3 100 my_qeq qdamp 0.2 qstep 0.1 @@ -103,7 +110,7 @@ equalizes the derivative of energy with respect to charge of all the atoms) by adjusting the partial charge on individual atoms based on interactions with their neighbors within *cutoff*\ . It requires a few parameters in the appropriate units for each atom type which are read -from a file specified by *qfile*\ . The file has the following format +from a file specified by *qfile*\ . The file has the following format: .. parsed-literal:: @@ -112,20 +119,32 @@ from a file specified by *qfile*\ . The file has the following format ... Ntype chi eta gamma zeta qcore +except for fix style *qeq/ctip* where the format is: + +.. parsed-literal:: + + 1 chi eta gamma zeta qcore qmin qmax omega + 2 chi eta gamma zeta qcore qmin qmax omega + ... + Ntype chi eta gamma zeta qcore qmin qmax omega + There have to be parameters given for every atom type. Wildcard entries are possible using the same type range syntax as for "coeff" commands (i.e., n\*m, n\*, \*m, \*). Later entries will overwrite previous ones. -Empty lines or any text following the pound sign (#) are ignored. -Each line starts with the atom type followed by five parameters. -Only a subset of the parameters is used by each QEq style as described -below, thus the others can be set to 0.0 if desired, but all five -entries per line are required. +Empty lines or any text following the pound sign (#) are ignored. Each +line starts with the atom type followed by eight parameters. Only a +subset of the parameters is used by each QEq style as described below, +thus the others can be set to 0.0 if desired, but all eight entries per +line are required. * *chi* = electronegativity in energy units * *eta* = self-Coulomb potential in energy units * *gamma* = shielded Coulomb constant defined by :ref:`ReaxFF force field ` in distance units * *zeta* = Slater type orbital exponent defined by the :ref:`Streitz-Mintmire ` potential in reverse distance units * *qcore* = charge of the nucleus defined by the :ref:`Streitz-Mintmire potential ` potential in charge units +* *qmin* = lower bound on the allowed charge defined by the :ref:`CTIP ` potential in charge units +* *qmax* = upper bound on the allowed charge defined by the :ref:`CTIP ` potential in charge units +* *omega* = penalty parameter used to enforce charge bounds defined by the :ref:`CTIP ` potential in energy units The fix qeq styles will print a warning if the charges are not equilibrated within *tolerance* by *maxiter* steps, unless the @@ -171,6 +190,22 @@ on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. Keyword *alpha* can be used to change the Slater type orbital exponent. +.. versionadded:: TBD + +The *qeq/ctip* style describes partial charges on atoms in the same way +as style *qeq/shielded* but also enables the definition of charge +bounds. Only the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* +parameters from the *qfile* file are used. When using the string +*coul/ctip* as filename, these parameters are extracted directly from an +active *coul/ctip* pair style. This style solves partial charges on +atoms via the matrix inversion method. Keyword *cdamp* can be used to +change the damping parameter used to calculate Coulomb interactions. +Keyword *maxrepeat* can be used to adjust the number of equilibration +cycles allowed to ensure no atoms have crossed the charge bounds. A +value of 10 is usually a good choice. A tolerance between 1.0e-6 and +1.0e-8 is usually a good choice but should be checked in conjunction +with the timestep for adequate energy conservation during dynamic runs. + The *qeq/dynamic* style describes partial charges on atoms as point charges that interact through 1/r, but the extended Lagrangian method is used to solve partial charges on atoms. Only the *chi* and *eta* @@ -186,7 +221,7 @@ minimization algorithm to solve for equilibrium charges. Keyword *qdamp* can be used to change the damping factor, while keyword *qstep* can be used to change the time step size. -Note that *qeq/point*, *qeq/shielded*, and *qeq/slater* describe +Note that *qeq/point*, *qeq/shielded*, *qeq/slater*, and *qeq/ctip* describe different charge models, whereas the matrix inversion method and the extended Lagrangian method (\ *qeq/dynamic* and *qeq/fire*\ ) are different solvers. @@ -266,6 +301,11 @@ Chemistry, 95, 3358-3363 (1991). **(Streitz-Mintmire)** F. H. Streitz, J. W. Mintmire, Physical Review B, 50, 16, 11996 (1994) +.. _CTIP1: + +**(CTIP)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson, +in preparation + .. _vanDuin: **(ReaxFF)** A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index 2977662238..eb88ef0536 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -16,8 +16,7 @@ Syntax * kstyle = *quintic* or *RK0* or *RK1* or *RK2* * zmin = minimal number of neighbors for reproducing kernels * zero or more keyword/value pairs may be appended to args -* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or - *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound* +* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound* .. parsed-literal:: diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index e8f09515b0..17e9358754 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -4,6 +4,7 @@ .. index:: pair_style coul/cut/omp .. index:: pair_style coul/cut/global .. index:: pair_style coul/cut/global/omp +.. index:: pair_style coul/ctip .. index:: pair_style coul/debye .. index:: pair_style coul/debye/gpu .. index:: pair_style coul/debye/kk @@ -38,6 +39,9 @@ pair_style coul/cut/global command Accelerator Variants: *coul/cut/omp* +pair_style coul/ctip command +============================ + pair_style coul/debye command ============================= @@ -79,7 +83,6 @@ pair_style tip4p/long command Accelerator Variants: *tip4p/long/omp* - Syntax """""" @@ -87,6 +90,7 @@ Syntax pair_style coul/cut cutoff pair_style coul/cut/global cutoff + pair_style coul/ctip alpha cutoff pair_style coul/debye kappa cutoff pair_style coul/dsf alpha cutoff pair_style coul/exclude cutoff @@ -116,6 +120,9 @@ Examples pair_coeff * * pair_coeff 2 2 3.5 + pair_style coul/ctip 0.30 12.0 + pair_coeff * * NiO.ctip Ni O + pair_style coul/debye 1.4 3.0 pair_coeff * * pair_coeff 2 2 3.5 @@ -173,6 +180,33 @@ coulomb styles in :doc:`hybrid pair styles `. ---------- +.. versionadded:: TBD + +Style *coul/ctip* computes the Coulomb interactions as described in +:ref:`Plummer `. It uses the the damped shifted model as in +style *coul/dsf* but is further extended to the second derivative of the +potential and incorporates empirical charge shielding meant to +approximate the more expensive Coulomb integrals used in style +*coul/streitz*. More details can be found in the referenced paper. Like +the style *coul/streitz*, style *coul/ctip* is a variable charge +potential and must be hybridized with a short-range potential via the +:doc:`pair_style hybrid/overlay ` command. Charge +equilibration must be performed with the :doc:`fix qeq/ctip ` +command. For example: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 + pair_coeff * * eam/fs NiO.eam.fs Ni O + pair_coeff * * coul/ctip NiO.ctip Ni O + fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 + +See the examples/ctip directory for an example input script using the +CTIP potential. An Ni-O CTIP and EAM/FS parameterization are included +for use with the example. + +---------- + Style *coul/debye* adds an additional exp() damping factor to the Coulombic term, given by @@ -399,16 +433,18 @@ Restrictions """""""""""" The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are -part of the KSPACE package. The *coul/cut/global*, *coul/exclude* styles are -part of the EXTRA-PAIR package. The *tip4p/cut* style is part of the MOLECULE -package. A pair style is only enabled if LAMMPS was built with its -corresponding package. See the :doc:`Build package ` -doc page for more info. +part of the KSPACE package. The *coul/cut/global*, *coul/exclude*, and +*coul/ctip* styles are part of the EXTRA-PAIR package. The *tip4p/cut* +style is part of the MOLECULE package. A pair style is only enabled if +LAMMPS was built with its corresponding package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`pair_style, hybrid/overlay `, :doc:`kspace_style ` +:doc:`pair_coeff `, +:doc:`pair_style hybrid/overlay `, +:doc:`kspace_style ` Default """"""" @@ -432,6 +468,11 @@ Phys, 110, 8254 (1999). **(Streitz)** F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003 (1994). +.. _Plummer1: + +**(Plummer)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson, +in preparation + .. _Jorgensen3: **(Jorgensen)** Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 51350c86a4..fc2ed2b9a9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -151,6 +151,7 @@ accelerated styles exist. * :doc:`comb ` - charge-optimized many-body (COMB) potential * :doc:`comb3 ` - charge-optimized many-body (COMB3) potential * :doc:`cosine/squared ` - Cooke-Kremer-Deserno membrane model potential +* :doc:`coul/ctip ` - Charge Transfer Interatomic (Coulomb) Potential * :doc:`coul/cut ` - cutoff Coulomb potential * :doc:`coul/cut/dielectric ` - * :doc:`coul/cut/global ` - cutoff Coulomb potential diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 70d6b4e323..2754e4bb1c 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -639,6 +639,7 @@ cstyle csvr ctest ctilde +ctip ctrl ctrn ctypes @@ -3664,6 +3665,7 @@ Tanmoy Tartakovsky taskset taubi +Tavenner taylor tb tchain diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.1 b/examples/granregion/log.16Mar23.granregion.box.g++.1 deleted file mode 100644 index b7bdeda1d4..0000000000 --- a/examples/granregion/log.16Mar23.granregion.box.g++.1 +++ /dev/null @@ -1,484 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 1 by 1 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic/dof yes - -compute 2 all temp/sphere -compute_modify 2 dynamic/dof yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic/dof yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65, bins = 31 31 31 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hooke, perpetual - attributes: half, newton on, size - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes - Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 100 30 0.803783 0.803783 0.39507978 0.0029137134 - 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 - 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 - 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 - 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 - 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 - 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 - 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 - 1000 64 0.496299 0.496299 0.26801572 0.0061169128 - 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 - 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 - 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 - 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 - 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 - 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 - 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 - 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 - 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 - 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 - 2200 100 0.059093045 0.059093045 0.037435193 0.00096610799 - 2300 100 0.03422338 0.03422338 0.025491304 0.00069886052 - 2400 100 0.020558284 0.020558284 0.016163009 0.0017260663 - 2500 100 0.015339709 0.015339709 0.012329236 0.00041308031 - 2600 100 0.012891354 0.012891354 0.009766054 0.00030356722 - 2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051 - 2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767 - 2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388 - 3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599 - 3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771 - 3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014 - 3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317 - 3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05 - 3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522 - 3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05 - 3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05 - 3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05 - 3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05 - 4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06 - 4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05 - 4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06 - 4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06 - 4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05 - 4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05 - 4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05 - 4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05 - 4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05 - 4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05 - 5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05 -Loop time of 0.073938 on 1 procs for 5000 steps with 100 atoms - -Performance: 29213677.752 tau/day, 67624.254 timesteps/s, 6.762 Matom-step/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0084547 | 0.0084547 | 0.0084547 | 0.0 | 11.43 -Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 15.42 -Comm | 0.00077205 | 0.00077205 | 0.00077205 | 0.0 | 1.04 -Output | 0.00042663 | 0.00042663 | 0.00042663 | 0.0 | 0.58 -Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 67.21 -Other | | 0.003194 | | | 4.32 - -Nlocal: 100 ave 100 max 100 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: 164 ave 164 max 164 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 164 -Ave neighs/atom = 1.64 -Neighbor list builds = 281 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101) -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05 - 5100 100 0.54537023 0.54537023 0.30042175 0.0087427352 - 5200 100 0.57210852 0.57210852 0.3192468 0.0098134067 - 5300 100 0.7168108 0.7168108 0.38577893 0.011004584 - 5400 100 0.78895524 0.78895524 0.41889428 0.013555713 - 5500 100 0.87797874 0.87797874 0.45689223 0.01565356 - 5600 100 0.95424379 0.95424379 0.48830429 0.014707858 - 5700 100 1.0046012 1.0046012 0.51054927 0.01469179 - 5800 100 1.0371453 1.0371453 0.5262568 0.015576788 - 5900 100 1.0545743 1.0545743 0.5361173 0.01589889 - 6000 100 1.0932949 1.0932949 0.55402214 0.017484573 - 6100 100 1.1148364 1.1148364 0.56241126 0.01721788 - 6200 100 1.1315267 1.1315267 0.57050887 0.017961246 - 6300 100 1.1506124 1.1506124 0.58009471 0.017159062 - 6400 100 1.1663328 1.1663328 0.5876586 0.017935311 - 6500 100 1.1821086 1.1821086 0.59595161 0.018005316 - 6600 100 1.2039397 1.2039397 0.60567523 0.021604661 - 6700 100 1.2269912 1.2269912 0.61770225 0.018907995 - 6800 100 1.2447034 1.2447034 0.62576519 0.020537655 - 6900 100 1.2625323 1.2625323 0.63486698 0.02010613 - 7000 100 1.2617127 1.2617127 0.63318163 0.019670429 - 7100 100 1.260715 1.260715 0.63311254 0.01981063 - 7200 100 1.2790404 1.2790404 0.64079 0.020218912 - 7300 100 1.2760228 1.2760228 0.6395331 0.021749952 - 7400 100 1.2799657 1.2799657 0.64139078 0.020472917 - 7500 100 1.2846472 1.2846472 0.64343076 0.020610029 - 7600 100 1.2883963 1.2883963 0.6449186 0.020748906 - 7700 100 1.2926891 1.2926891 0.64684538 0.020599574 - 7800 100 1.3033565 1.3033565 0.65126214 0.021822145 - 7900 100 1.3025797 1.3025797 0.65069472 0.02121384 - 8000 100 1.3052551 1.3052551 0.65209898 0.021398725 - 8100 100 1.3069868 1.3069868 0.65304899 0.021246465 - 8200 100 1.3091964 1.3091964 0.65438143 0.021222398 - 8300 100 1.3101277 1.3101277 0.65518554 0.021329556 - 8400 100 1.3117162 1.3117162 0.65551056 0.021468306 - 8500 100 1.3143892 1.3143892 0.65683087 0.021610874 - 8600 100 1.3164123 1.3164123 0.65789423 0.021564818 - 8700 100 1.3186854 1.3186854 0.65914031 0.021745193 - 8800 100 1.3216944 1.3216944 0.66041385 0.022178553 - 8900 100 1.3207558 1.3207558 0.65988071 0.021810027 - 9000 100 1.3213131 1.3213131 0.66020938 0.021890893 - 9100 100 1.3224905 1.3224905 0.66088289 0.021824994 - 9200 100 1.3240681 1.3240681 0.66183168 0.021784616 - 9300 100 1.3254174 1.3254174 0.66279883 0.021664485 - 9400 100 1.3326916 1.3326916 0.66633358 0.021979709 - 9500 100 1.3405062 1.3405062 0.66975745 0.022238702 - 9600 100 1.3363695 1.3363695 0.66742377 0.022104646 - 9700 100 1.3363391 1.3363391 0.6673032 0.022066628 - 9800 100 1.334875 1.334875 0.6665532 0.021902669 - 9900 100 1.3339805 1.3339805 0.66614358 0.022018971 - 10000 100 1.3337897 1.3337897 0.66609803 0.022184385 -Loop time of 0.213875 on 1 procs for 5000 steps with 100 atoms - -Performance: 10099379.673 tau/day, 23378.194 timesteps/s, 2.338 Matom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.031863 | 0.031863 | 0.031863 | 0.0 | 14.90 -Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 12.55 -Comm | 0.0011059 | 0.0011059 | 0.0011059 | 0.0 | 0.52 -Output | 0.00072907 | 0.00072907 | 0.00072907 | 0.0 | 0.34 -Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 69.54 -Other | | 0.004595 | | | 2.15 - -Nlocal: 100 ave 100 max 100 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: 186 ave 186 max 186 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 186 -Ave neighs/atom = 1.86 -Neighbor list builds = 626 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 10000 100 1.3337897 1.3337897 0.66609803 0.022303323 - 10100 100 0.29960521 0.29960521 0.17535846 0.0099382421 - 10200 100 0.15737069 0.15737069 0.1024212 0.0045555648 - 10300 100 0.087501771 0.087501771 0.070895975 0.00093482858 - 10400 100 0.069967301 0.069967301 0.059253397 0.0008760803 - 10500 100 0.056137153 0.056137153 0.047810947 0.0009202993 - 10600 100 0.046835352 0.046835352 0.039400006 0.0011343063 - 10700 100 0.035422167 0.035422167 0.030746587 0.00081816474 - 10800 100 0.029180739 0.029180739 0.02627693 0.00039292712 - 10900 100 0.025094915 0.025094915 0.023244435 0.00044742245 - 11000 100 0.018014893 0.018014893 0.016862375 0.00017018411 - 11100 100 0.014549072 0.014549072 0.014551468 0.00020988549 - 11200 100 0.012586232 0.012586232 0.012569333 0.00019035396 - 11300 100 0.01003586 0.01003586 0.010253286 0.0004598214 - 11400 100 0.0067515743 0.0067515743 0.0069569741 0.00040592883 - 11500 100 0.0057834612 0.0057834612 0.0060790719 0.00013993531 - 11600 100 0.005496335 0.005496335 0.0056855922 0.00013419698 - 11700 100 0.0051524178 0.0051524178 0.0053354591 7.4388594e-05 - 11800 100 0.004911096 0.004911096 0.0051415984 0.00010665621 - 11900 100 0.004687138 0.004687138 0.0049520306 6.7492552e-05 - 12000 100 0.0041516495 0.0041516495 0.0044351666 4.3841199e-05 - 12100 100 0.0033948026 0.0033948026 0.0036851466 4.2010682e-05 - 12200 100 0.0029584231 0.0029584231 0.0031151054 5.1583068e-05 - 12300 100 0.0028401114 0.0028401114 0.0030094644 4.5499489e-05 - 12400 100 0.002650861 0.002650861 0.0027699066 0.00015370263 - 12500 100 0.0026018053 0.0026018053 0.0027178583 3.219734e-05 - 12600 100 0.0025788693 0.0025788693 0.0026939358 3.6615314e-05 - 12700 100 0.0024798907 0.0024798907 0.0026181033 3.0688648e-05 - 12800 100 0.0023930719 0.0023930719 0.0025491721 7.5200629e-05 - 12900 100 0.0022100795 0.0022100795 0.0024231125 2.3210159e-05 - 13000 100 0.0021267492 0.0021267492 0.0023312893 2.463758e-05 - 13100 100 0.0020732193 0.0020732193 0.0022673707 2.5656089e-05 - 13200 100 0.0020010659 0.0020010659 0.0021834293 2.4913608e-05 - 13300 100 0.0019645929 0.0019645929 0.0021311636 6.8209063e-05 - 13400 100 0.0019236711 0.0019236711 0.0020928899 2.3805429e-05 - 13500 100 0.001857137 0.001857137 0.0020387354 3.1316165e-05 - 13600 100 0.0018399111 0.0018399111 0.0020204586 2.27689e-05 - 13700 100 0.0016240252 0.0016240252 0.0017492695 0.00023180963 - 13800 100 0.0015856393 0.0015856393 0.0017164012 4.2480373e-05 - 13900 100 0.0014770352 0.0014770352 0.001571278 2.3192512e-05 - 14000 100 0.0013712974 0.0013712974 0.0014839763 4.7410142e-05 - 14100 100 0.0012396318 0.0012396318 0.0013778109 1.3867692e-05 - 14200 100 0.0011502319 0.0011502319 0.0012780584 0.00018410725 - 14300 100 0.0011020896 0.0011020896 0.0012348357 7.8122446e-05 - 14400 100 0.0010486644 0.0010486644 0.0011483239 0.00015074963 - 14500 100 0.00094167471 0.00094167471 0.0010033809 1.9550083e-05 - 14600 100 0.00080775791 0.00080775791 0.00087434944 4.6043659e-05 - 14700 100 0.00076176039 0.00076176039 0.00083462461 8.1916038e-05 - 14800 100 0.00073637901 0.00073637901 0.00081306941 9.1126903e-06 - 14900 100 0.00072682383 0.00072682383 0.00079396231 8.9944449e-06 - 15000 100 0.00070207518 0.00070207518 0.00077168127 2.2155171e-05 -Loop time of 0.0756704 on 1 procs for 5000 steps with 100 atoms - -Performance: 28544845.995 tau/day, 66076.032 timesteps/s, 6.608 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 10.50 -Neigh | 0.0043035 | 0.0043035 | 0.0043035 | 0.0 | 5.69 -Comm | 0.00064796 | 0.00064796 | 0.00064796 | 0.0 | 0.86 -Output | 0.00044137 | 0.00044137 | 0.00044137 | 0.0 | 0.58 -Modify | 0.059329 | 0.059329 | 0.059329 | 0.0 | 78.40 -Other | | 0.003 | | | 3.97 - -Nlocal: 100 ave 100 max 100 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: 165 ave 165 max 165 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 165 -Ave neighs/atom = 1.65 -Neighbor list builds = 101 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 15000 100 0.00070207518 0.00070207518 0.00077168127 2.0192237e-05 - 15100 100 1.1160127 1.1160127 0.69939857 0.01822663 - 15200 100 1.2546016 1.2546016 0.78819474 0.017013321 - 15300 100 1.1930613 1.1930613 0.77429911 0.015607175 - 15400 100 1.3791371 1.3791371 0.87875984 0.018478669 - 15500 100 1.6063158 1.6063158 0.98587325 0.027330546 - 15600 100 1.7719925 1.7719925 1.0773314 0.025651867 - 15700 100 1.8053439 1.8053439 1.0934572 0.033790716 - 15800 100 1.959016 1.959016 1.1465659 0.033715025 - 15900 100 2.1365654 2.1365654 1.2217718 0.03009529 - 16000 100 2.2883378 2.2883378 1.2768504 0.030582689 - 16100 100 2.4384012 2.4384012 1.3513708 0.031435936 - 16200 100 2.3571308 2.3571308 1.29989 0.034824253 - 16300 100 2.4671092 2.4671092 1.3516798 0.032364282 - 16400 100 2.4411936 2.4411936 1.3385743 0.031890134 - 16500 100 2.4930545 2.4930545 1.3635435 0.032601452 - 16600 100 2.5771906 2.5771906 1.4113993 0.034547128 - 16700 100 2.723199 2.723199 1.4769168 0.036582811 - 16800 100 2.8616886 2.8616886 1.5379462 0.036224198 - 16900 100 2.9517942 2.9517942 1.5872824 0.038757052 - 17000 100 3.0150335 3.0150335 1.6337001 0.044031411 - 17100 100 3.2211536 3.2211536 1.7374532 0.041483093 - 17200 100 3.2509982 3.2509982 1.7512835 0.042718835 - 17300 100 3.262348 3.262348 1.7648674 0.049291835 - 17400 100 3.4050702 3.4050702 1.8352043 0.04435958 - 17500 100 3.5236051 3.5236051 1.9003369 0.045640904 - 17600 100 3.4005287 3.4005287 1.8404347 0.044832295 - 17700 100 3.3190992 3.3190992 1.8154147 0.046365998 - 17800 100 3.2981138 3.2981138 1.811389 0.04607132 - 17900 100 3.2839466 3.2839466 1.7863773 0.045628167 - 18000 100 3.1519747 3.1519747 1.7382103 0.041739193 - 18100 100 3.1205305 3.1205305 1.7101547 0.043511342 - 18200 100 3.2014874 3.2014874 1.746745 0.04452173 - 18300 100 3.2739622 3.2739622 1.7796276 0.041345823 - 18400 100 3.3157359 3.3157359 1.8158932 0.047414 - 18500 100 3.5592096 3.5592096 1.9307695 0.046458132 - 18600 100 3.6594352 3.6594352 1.9851626 0.046396953 - 18700 100 3.6392917 3.6392917 1.9701361 0.047272883 - 18800 100 3.8490892 3.8490892 2.0832481 0.052344106 - 18900 100 3.8465732 3.8465732 2.0790411 0.054203126 - 19000 100 4.010008 4.010008 2.1620722 0.054242542 - 19100 100 4.0417392 4.0417392 2.168506 0.066484948 - 19200 100 3.8791541 3.8791541 2.0791914 0.060788142 - 19300 100 4.1023603 4.1023603 2.1944127 0.056461298 - 19400 100 4.1294375 4.1294375 2.2009649 0.061099665 - 19500 100 3.9274112 3.9274112 2.0877398 0.066068401 - 19600 100 4.066229 4.066229 2.1678487 0.055961003 - 19700 100 3.9829257 3.9829257 2.1184329 0.061961838 - 19800 100 4.0303258 4.0303258 2.14544 0.053667616 - 19900 100 3.9385166 3.9385166 2.1074364 0.060804382 - 20000 100 3.8534401 3.8534401 2.0796496 0.057588336 -Loop time of 0.167801 on 1 procs for 5000 steps with 100 atoms - -Performance: 12872385.064 tau/day, 29797.188 timesteps/s, 2.980 Matom-step/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.013849 | 0.013849 | 0.013849 | 0.0 | 8.25 -Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 22.71 -Comm | 0.0011352 | 0.0011352 | 0.0011352 | 0.0 | 0.68 -Output | 0.00073125 | 0.00073125 | 0.00073125 | 0.0 | 0.44 -Modify | 0.10927 | 0.10927 | 0.10927 | 0.0 | 65.12 -Other | | 0.004703 | | | 2.80 - -Nlocal: 100 ave 100 max 100 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: 157 ave 157 max 157 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 157 -Ave neighs/atom = 1.57 -Neighbor list builds = 914 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 20000 100 3.8534401 3.8534401 2.0796496 0.057176513 - 20100 100 1.2993548 1.2993548 0.81360425 0.016153186 - 20200 100 1.0761427 1.0761427 0.68479926 0.014383682 - 20300 100 0.95889127 0.95889127 0.61193887 0.01314653 - 20400 100 0.89684043 0.89684043 0.57475851 0.011106613 - 20500 100 0.85901565 0.85901565 0.54372093 0.015717834 - 20600 100 0.98438384 0.98438384 0.6079212 0.013965815 - 20700 100 1.1061789 1.1061789 0.66511277 0.013698526 - 20800 100 1.0615292 1.0615292 0.6269413 0.014496973 - 20900 100 0.92980037 0.92980037 0.54727184 0.014568574 - 21000 100 0.71248123 0.71248123 0.41945517 0.01199152 - 21100 100 0.34785801 0.34785801 0.21699877 0.0062324631 - 21200 100 0.2452514 0.2452514 0.15265503 0.0041094159 - 21300 100 0.22937209 0.22937209 0.13988978 0.0034016589 - 21400 100 0.17765021 0.17765021 0.11334596 0.0024169343 - 21500 100 0.11484505 0.11484505 0.078119393 0.0020987046 - 21600 100 0.077564645 0.077564645 0.056175123 0.002107237 - 21700 100 0.049571519 0.049571519 0.039920177 0.00099127481 - 21800 100 0.0403125 0.0403125 0.032827882 0.00074671903 - 21900 100 0.02735168 0.02735168 0.023877339 0.0018186225 - 22000 100 0.02218474 0.02218474 0.01893178 0.00061438633 - 22100 100 0.021701103 0.021701103 0.0179008 0.00068071664 - 22200 100 0.01777321 0.01777321 0.014521817 0.00045296506 - 22300 100 0.016056338 0.016056338 0.01280709 0.00038192299 - 22400 100 0.013344054 0.013344054 0.010788852 0.0002617289 - 22500 100 0.011625836 0.011625836 0.0094362641 0.00045947089 - 22600 100 0.0068875777 0.0068875777 0.0058858647 0.00028566999 - 22700 100 0.0054081662 0.0054081662 0.0049545239 0.00029291503 - 22800 100 0.0045080107 0.0045080107 0.0042362636 0.00015217816 - 22900 100 0.0038090552 0.0038090552 0.0036905284 0.00049430003 - 23000 100 0.003551951 0.003551951 0.0033639677 0.00022478393 - 23100 100 0.0033854012 0.0033854012 0.00317485 0.00015179604 - 23200 100 0.0032951003 0.0032951003 0.0029760374 0.00015363208 - 23300 100 0.0022995179 0.0022995179 0.0023224311 0.00018791799 - 23400 100 0.0020834178 0.0020834178 0.0021434342 0.00020683744 - 23500 100 0.0019221303 0.0019221303 0.0020227484 0.00018960984 - 23600 100 0.0018393381 0.0018393381 0.0019560681 0.00021375486 - 23700 100 0.0019027035 0.0019027035 0.0020047598 0.00010932204 - 23800 100 0.0023612063 0.0023612063 0.0021895633 6.7671176e-05 - 23900 100 0.0019570853 0.0019570853 0.0018847178 5.6761457e-05 - 24000 100 0.0013011744 0.0013011744 0.0013899106 3.8847148e-05 - 24100 100 0.001281115 0.001281115 0.0013737259 3.7559904e-05 - 24200 100 0.0012136262 0.0012136262 0.0013002937 6.8727546e-05 - 24300 100 0.0011789934 0.0011789934 0.0012399341 3.7633632e-05 - 24400 100 0.0011601514 0.0011601514 0.0012186534 4.0077907e-05 - 24500 100 0.0010660295 0.0010660295 0.0011419405 0.00015757237 - 24600 100 0.00098862453 0.00098862453 0.0010869455 4.5714503e-05 - 24700 100 0.00087647136 0.00087647136 0.00091405278 3.3129869e-05 - 24800 100 0.00063913046 0.00063913046 0.00072298864 3.5424308e-05 - 24900 100 0.00062195456 0.00062195456 0.00070527087 2.6201396e-05 - 25000 100 0.00057599538 0.00057599538 0.00065623226 2.0096103e-05 -Loop time of 0.0771328 on 1 procs for 5000 steps with 100 atoms - -Performance: 28003659.560 tau/day, 64823.286 timesteps/s, 6.482 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0090635 | 0.0090635 | 0.0090635 | 0.0 | 11.75 -Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 15.59 -Comm | 0.0008345 | 0.0008345 | 0.0008345 | 0.0 | 1.08 -Output | 0.00038777 | 0.00038777 | 0.00038777 | 0.0 | 0.50 -Modify | 0.051619 | 0.051619 | 0.051619 | 0.0 | 66.92 -Other | | 0.0032 | | | 4.15 - -Nlocal: 100 ave 100 max 100 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: 158 ave 158 max 158 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 158 -Ave neighs/atom = 1.58 -Neighbor list builds = 310 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.4 b/examples/granregion/log.16Mar23.granregion.box.g++.4 deleted file mode 100644 index 0874981da4..0000000000 --- a/examples/granregion/log.16Mar23.granregion.box.g++.4 +++ /dev/null @@ -1,484 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 2 by 2 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic/dof yes - -compute 2 all temp/sphere -compute_modify 2 dynamic/dof yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic/dof yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65, bins = 31 31 31 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hooke, perpetual - attributes: half, newton on, size - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes - Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 100 30 0.803783 0.803783 0.39507978 0.0029137134 - 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 - 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 - 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 - 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 - 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 - 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 - 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 - 1000 64 0.496299 0.496299 0.26801572 0.0061169128 - 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 - 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 - 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 - 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 - 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 - 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 - 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 - 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 - 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 - 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 - 2200 100 0.059093046 0.059093046 0.037435194 0.00096610935 - 2300 100 0.034223376 0.034223376 0.025491303 0.00069886041 - 2400 100 0.020558283 0.020558283 0.016163008 0.0017260646 - 2500 100 0.015339698 0.015339698 0.012329233 0.00041312351 - 2600 100 0.012891357 0.012891357 0.0097660566 0.00030356702 - 2700 100 0.0092631621 0.0092631621 0.0073576327 0.00077729311 - 2800 100 0.0073866488 0.0073866488 0.0060126175 0.00018677664 - 2900 100 0.0081122362 0.0081122362 0.0062557089 0.00013749542 - 3000 100 0.0042333757 0.0042333757 0.0035407672 0.00016515787 - 3100 100 0.0035433278 0.0035433278 0.0029683167 0.00033693479 - 3200 100 0.0030692964 0.0030692964 0.0026495167 0.00043739373 - 3300 100 0.0033703684 0.0033703684 0.0026931948 0.00014857157 - 3400 100 0.0018405709 0.0018405709 0.0016990035 6.0202278e-05 - 3500 100 0.0014788087 0.0014788087 0.0013889916 0.00016730937 - 3600 100 0.0015932961 0.0015932961 0.0013807898 0.0001418157 - 3700 100 0.00096238915 0.00096238915 0.00097931829 6.7974535e-05 - 3800 100 0.00093087985 0.00093087985 0.00087659377 0.0001504142 - 3900 100 0.0015825065 0.0015825065 0.0011708936 1.9583518e-05 - 4000 100 0.00062295367 0.00062295367 0.00067129665 3.9455653e-05 - 4100 100 0.00061259406 0.00061259406 0.00065710963 1.8540759e-05 - 4200 100 0.00059619666 0.00059619666 0.00064365219 7.3779336e-06 - 4300 100 0.00051191641 0.00051191641 0.00057870947 6.3349656e-06 - 4400 100 0.00050668587 0.00050668587 0.00057057233 6.2702376e-06 - 4500 100 0.00049474942 0.00049474942 0.00055151343 1.5746831e-05 - 4600 100 0.00049309932 0.00049309932 0.00054086323 6.1021041e-06 - 4700 100 0.00049263883 0.00049263883 0.00052677244 6.0964056e-06 - 4800 100 0.00041885021 0.00041885021 0.00047389202 9.5350789e-05 - 4900 100 0.00035596444 0.00035596444 0.00042522549 5.8036712e-05 - 5000 100 0.00032946897 0.00032946897 0.00040320773 6.5350005e-06 -Loop time of 0.0763179 on 4 procs for 5000 steps with 100 atoms - -Performance: 28302682.620 tau/day, 65515.469 timesteps/s, 6.552 Matom-step/s -96.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010572 | 0.0039588 | 0.0074661 | 4.6 | 5.19 -Neigh | 0.0025868 | 0.0049885 | 0.0075283 | 3.4 | 6.54 -Comm | 0.011862 | 0.014631 | 0.018383 | 2.0 | 19.17 -Output | 0.0009702 | 0.0012326 | 0.0014234 | 0.5 | 1.62 -Modify | 0.0019843 | 0.018558 | 0.036592 | 12.2 | 24.32 -Other | | 0.03295 | | | 43.17 - -Nlocal: 25 ave 54 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 4.5 ave 10 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 40.5 ave 94 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 162 -Ave neighs/atom = 1.62 -Neighbor list builds = 281 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101) -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 5000 100 0.00032946897 0.00032946897 0.00040320773 6.050219e-06 - 5100 100 0.54371575 0.54371575 0.29836301 0.008148168 - 5200 100 0.60281896 0.60281896 0.33161676 0.0083772071 - 5300 100 0.70823011 0.70823011 0.38289657 0.0099694209 - 5400 100 0.78467127 0.78467127 0.4133495 0.010119104 - 5500 100 0.85741178 0.85741178 0.44761254 0.013013239 - 5600 100 0.93241573 0.93241573 0.47879351 0.017769592 - 5700 100 1.019104 1.019104 0.51644461 0.015312937 - 5800 100 1.0550014 1.0550014 0.53450507 0.017227797 - 5900 100 1.0910946 1.0910946 0.55272891 0.017469625 - 6000 100 1.1275288 1.1275288 0.56906788 0.018958103 - 6100 100 1.1545017 1.1545017 0.58324166 0.019220208 - 6200 100 1.1815817 1.1815817 0.59552677 0.019397271 - 6300 100 1.1963931 1.1963931 0.60251664 0.018382058 - 6400 100 1.2084652 1.2084652 0.60776713 0.020027986 - 6500 100 1.2217215 1.2217215 0.61406339 0.021750945 - 6600 100 1.2364016 1.2364016 0.62124174 0.021701243 - 6700 100 1.2739954 1.2739954 0.63930766 0.02025277 - 6800 100 1.3032733 1.3032733 0.65268105 0.021684843 - 6900 100 1.3226653 1.3226653 0.66168772 0.021187963 - 7000 100 1.3464995 1.3464995 0.67431153 0.022066117 - 7100 100 1.3250485 1.3250485 0.66342366 0.02109487 - 7200 100 1.3384316 1.3384316 0.67035095 0.021554113 - 7300 100 1.3280234 1.3280234 0.66553439 0.020829435 - 7400 100 1.3218971 1.3218971 0.66186263 0.020882591 - 7500 100 1.3293858 1.3293858 0.66506462 0.020897778 - 7600 100 1.3386019 1.3386019 0.66909392 0.020754479 - 7700 100 1.3465327 1.3465327 0.67316081 0.021231547 - 7800 100 1.3510586 1.3510586 0.67531764 0.021053475 - 7900 100 1.3508987 1.3508987 0.67535907 0.020769633 - 8000 100 1.3575635 1.3575635 0.67875993 0.022020776 - 8100 100 1.3655144 1.3655144 0.68258066 0.021016999 - 8200 100 1.375187 1.375187 0.68732222 0.021385146 - 8300 100 1.3799568 1.3799568 0.69000134 0.02114428 - 8400 100 1.3755871 1.3755871 0.68757909 0.022395102 - 8500 100 1.3708345 1.3708345 0.68509834 0.021603853 - 8600 100 1.3689806 1.3689806 0.68388935 0.022127839 - 8700 100 1.3697516 1.3697516 0.68411868 0.02165119 - 8800 100 1.3700522 1.3700522 0.68423671 0.021554001 - 8900 100 1.3705045 1.3705045 0.68451935 0.021470392 - 9000 100 1.3715107 1.3715107 0.68506443 0.021789844 - 9100 100 1.3707806 1.3707806 0.68467539 0.021451331 - 9200 100 1.371112 1.371112 0.68485975 0.021479203 - 9300 100 1.3716851 1.3716851 0.68516034 0.021515076 - 9400 100 1.3719031 1.3719031 0.68529221 0.021502802 - 9500 100 1.3726759 1.3726759 0.68544012 0.021585119 - 9600 100 1.3746583 1.3746583 0.68636924 0.02206073 - 9700 100 1.3761662 1.3761662 0.68716579 0.021533719 - 9800 100 1.3760157 1.3760157 0.687092 0.02163129 - 9900 100 1.3762626 1.3762626 0.68726404 0.021707045 - 10000 100 1.376303 1.376303 0.68735031 0.022306557 -Loop time of 0.128472 on 4 procs for 5000 steps with 100 atoms - -Performance: 16812995.511 tau/day, 38918.971 timesteps/s, 3.892 Matom-step/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0012241 | 0.0085024 | 0.016023 | 7.8 | 6.62 -Neigh | 0.0051137 | 0.0079745 | 0.011012 | 3.2 | 6.21 -Comm | 0.0050448 | 0.009504 | 0.015048 | 4.6 | 7.40 -Output | 0.00090309 | 0.0014765 | 0.0019648 | 1.2 | 1.15 -Modify | 0.0072253 | 0.041211 | 0.076226 | 16.7 | 32.08 -Other | | 0.0598 | | | 46.55 - -Nlocal: 25 ave 51 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 3.25 ave 7 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 46 ave 101 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 184 -Ave neighs/atom = 1.84 -Neighbor list builds = 628 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 10000 100 1.376303 1.376303 0.68735031 0.022411506 - 10100 100 0.28192752 0.28192752 0.16298909 0.0041760951 - 10200 100 0.14576408 0.14576408 0.10117889 0.0058653094 - 10300 100 0.10070361 0.10070361 0.078060938 0.0041432979 - 10400 100 0.07455595 0.07455595 0.061163197 0.0029733745 - 10500 100 0.063531027 0.063531027 0.052515707 0.0015731241 - 10600 100 0.049259626 0.049259626 0.041321284 0.00073083104 - 10700 100 0.037377957 0.037377957 0.032017729 0.0022631642 - 10800 100 0.031849901 0.031849901 0.027079116 0.0014148618 - 10900 100 0.02795233 0.02795233 0.02461403 0.00037567522 - 11000 100 0.02597858 0.02597858 0.022516094 0.00054992645 - 11100 100 0.021812043 0.021812043 0.019276946 0.00043233309 - 11200 100 0.019318956 0.019318956 0.017224213 0.00035792964 - 11300 100 0.017760494 0.017760494 0.01578407 0.00056959435 - 11400 100 0.015485043 0.015485043 0.013703 0.00061308169 - 11500 100 0.015051781 0.015051781 0.012994991 0.00040607387 - 11600 100 0.012204953 0.012204953 0.01079191 0.00059482171 - 11700 100 0.011242847 0.011242847 0.0096811013 0.00018299476 - 11800 100 0.0089605707 0.0089605707 0.0075086629 0.0012779422 - 11900 100 0.0065544011 0.0065544011 0.0056480432 0.00039599272 - 12000 100 0.0048068901 0.0048068901 0.004185961 0.00022434097 - 12100 100 0.0045272524 0.0045272524 0.0039084556 7.8443821e-05 - 12200 100 0.0038926209 0.0038926209 0.0033949999 0.00011203445 - 12300 100 0.0034653 0.0034653 0.0030246557 0.00014999893 - 12400 100 0.0034031041 0.0034031041 0.0029879474 7.9628343e-05 - 12500 100 0.0032219984 0.0032219984 0.0028369239 6.1651251e-05 - 12600 100 0.0031148659 0.0031148659 0.0027543848 5.7332789e-05 - 12700 100 0.0027407824 0.0027407824 0.0024822578 5.150993e-05 - 12800 100 0.0026205294 0.0026205294 0.0023576698 8.896122e-05 - 12900 100 0.0025633289 0.0025633289 0.0023134486 7.0525939e-05 - 13000 100 0.0025434711 0.0025434711 0.0022833007 5.5638668e-05 - 13100 100 0.0025046562 0.0025046562 0.002227265 5.2772716e-05 - 13200 100 0.0023544645 0.0023544645 0.0021086805 0.00030775943 - 13300 100 0.0022163971 0.0022163971 0.0020107508 4.9204292e-05 - 13400 100 0.0021307794 0.0021307794 0.0019334987 4.8144132e-05 - 13500 100 0.0019891796 0.0019891796 0.0018128084 4.8532374e-05 - 13600 100 0.0018591538 0.0018591538 0.0016721703 4.4781385e-05 - 13700 100 0.001768055 0.001768055 0.001597222 1.6800418e-05 - 13800 100 0.001569014 0.001569014 0.0014331265 4.2982654e-05 - 13900 100 0.0013700893 0.0013700893 0.0012782771 4.8209662e-05 - 14000 100 0.0012398662 0.0012398662 0.0011606486 5.5766702e-05 - 14100 100 0.0011707267 0.0011707267 0.0010811523 3.4913501e-05 - 14200 100 0.0010483984 0.0010483984 0.0009831881 3.4742894e-05 - 14300 100 0.0010043196 0.0010043196 0.00092474592 3.4196115e-05 - 14400 100 0.00094238924 0.00094238924 0.00087181843 8.1414071e-05 - 14500 100 0.00093341457 0.00093341457 0.00086429224 3.3276909e-05 - 14600 100 0.00086042474 0.00086042474 0.00079524877 3.2260019e-05 - 14700 100 0.00080525469 0.00080525469 0.00075380989 2.8374703e-05 - 14800 100 0.00070848512 0.00070848512 0.0006762901 2.9937591e-05 - 14900 100 0.00060414588 0.00060414588 0.00058494979 2.5684401e-05 - 15000 100 0.00054251571 0.00054251571 0.00053643753 4.5496354e-05 -Loop time of 0.0553238 on 4 procs for 5000 steps with 100 atoms - -Performance: 39042861.362 tau/day, 90376.994 timesteps/s, 9.038 Matom-step/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00085556 | 0.0028667 | 0.0052429 | 3.6 | 5.18 -Neigh | 0.00076731 | 0.0012173 | 0.0016987 | 1.3 | 2.20 -Comm | 0.0016497 | 0.0060965 | 0.010792 | 5.7 | 11.02 -Output | 0.00072675 | 0.00099509 | 0.0011615 | 0.0 | 1.80 -Modify | 0.00064371 | 0.014719 | 0.030427 | 11.6 | 26.61 -Other | | 0.02943 | | | 53.19 - -Nlocal: 25 ave 54 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 5 ave 11 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 40 ave 88 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 160 -Ave neighs/atom = 1.6 -Neighbor list builds = 97 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 15000 100 0.00054251571 0.00054251571 0.00053643753 4.3506263e-05 - 15100 100 1.1164435 1.1164435 0.7163854 0.017358175 - 15200 100 1.0384203 1.0384203 0.66790042 0.016095459 - 15300 100 1.0829984 1.0829984 0.712381 0.015915015 - 15400 100 1.4187366 1.4187366 0.89537718 0.023771032 - 15500 100 1.5397547 1.5397547 0.97895571 0.025145916 - 15600 100 1.7993339 1.7993339 1.1003794 0.026783317 - 15700 100 1.8858073 1.8858073 1.1481696 0.030802833 - 15800 100 1.9368129 1.9368129 1.1450129 0.032144729 - 15900 100 2.0379823 2.0379823 1.1738926 0.031969116 - 16000 100 2.0655671 2.0655671 1.187038 0.032395513 - 16100 100 2.1199141 2.1199141 1.2102937 0.028830059 - 16200 100 2.1819656 2.1819656 1.245147 0.029493813 - 16300 100 2.2451204 2.2451204 1.2726968 0.029915554 - 16400 100 2.1697892 2.1697892 1.2342734 0.027495983 - 16500 100 2.2689358 2.2689358 1.2710223 0.029516621 - 16600 100 2.3901976 2.3901976 1.3328992 0.030049751 - 16700 100 2.4731258 2.4731258 1.3763126 0.032663365 - 16800 100 2.5708338 2.5708338 1.4255635 0.032731991 - 16900 100 2.7232422 2.7232422 1.5006931 0.036649645 - 17000 100 2.901986 2.901986 1.5886643 0.037333791 - 17100 100 2.8787369 2.8787369 1.5752504 0.03582313 - 17200 100 3.1137189 3.1137189 1.6974538 0.041245422 - 17300 100 3.1805823 3.1805823 1.7370013 0.040766564 - 17400 100 3.3215703 3.3215703 1.8109954 0.044269306 - 17500 100 3.3767256 3.3767256 1.813696 0.048012575 - 17600 100 3.3618731 3.3618731 1.8004834 0.06103562 - 17700 100 3.2288285 3.2288285 1.7447885 0.042875761 - 17800 100 3.2545435 3.2545435 1.7617642 0.04661949 - 17900 100 3.1162969 3.1162969 1.6850561 0.040086156 - 18000 100 3.2053719 3.2053719 1.7132296 0.040657811 - 18100 100 3.2924625 3.2924625 1.7709303 0.048407939 - 18200 100 3.1682076 3.1682076 1.7136129 0.040996326 - 18300 100 3.2244534 3.2244534 1.7401102 0.043957312 - 18400 100 3.1470903 3.1470903 1.7171698 0.043123438 - 18500 100 3.2690021 3.2690021 1.7803818 0.042693323 - 18600 100 3.2566233 3.2566233 1.7670476 0.04776305 - 18700 100 3.384347 3.384347 1.8334885 0.04441225 - 18800 100 3.6479797 3.6479797 1.9565845 0.047454733 - 18900 100 3.6894531 3.6894531 1.9767079 0.053222159 - 19000 100 3.7867788 3.7867788 2.0265223 0.055923793 - 19100 100 3.9120999 3.9120999 2.0850815 0.053591707 - 19200 100 3.8255419 3.8255419 2.0517931 0.061034295 - 19300 100 3.764721 3.764721 2.0089969 0.068118255 - 19400 100 3.8604884 3.8604884 2.0640292 0.052825172 - 19500 100 3.7763823 3.7763823 2.0223758 0.054529616 - 19600 100 3.9158781 3.9158781 2.0873723 0.053130512 - 19700 100 3.6394071 3.6394071 1.9735106 0.047466529 - 19800 100 3.5409741 3.5409741 1.9335311 0.047317029 - 19900 100 3.5961407 3.5961407 1.954696 0.048093129 - 20000 100 3.4355899 3.4355899 1.8679902 0.0486077 -Loop time of 0.107854 on 4 procs for 5000 steps with 100 atoms - -Performance: 20026986.271 tau/day, 46358.765 timesteps/s, 4.636 Matom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0025992 | 0.0042158 | 0.0061269 | 1.9 | 3.91 -Neigh | 0.0089595 | 0.011254 | 0.012853 | 1.3 | 10.43 -Comm | 0.020408 | 0.022579 | 0.024669 | 1.4 | 20.94 -Output | 0.0010271 | 0.0011457 | 0.0012268 | 0.2 | 1.06 -Modify | 0.019454 | 0.032696 | 0.040003 | 4.4 | 30.31 -Other | | 0.03596 | | | 33.34 - -Nlocal: 25 ave 36 max 16 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 5.5 ave 8 max 2 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 34.25 ave 48 max 19 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 137 -Ave neighs/atom = 1.37 -Neighbor list builds = 908 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 20000 100 3.4355899 3.4355899 1.8679902 0.047866781 - 20100 100 1.1677914 1.1677914 0.70763342 0.015645481 - 20200 100 0.99137326 0.99137326 0.61064707 0.012080974 - 20300 100 0.84603548 0.84603548 0.52093267 0.012501649 - 20400 100 0.82813609 0.82813609 0.50585936 0.010248184 - 20500 100 0.86524293 0.86524293 0.5210492 0.011145216 - 20600 100 0.92229302 0.92229302 0.54567614 0.012838894 - 20700 100 0.93499886 0.93499886 0.55161401 0.011618713 - 20800 100 0.95831407 0.95831407 0.56173113 0.014502297 - 20900 100 0.88486451 0.88486451 0.51926962 0.013847246 - 21000 100 0.66876325 0.66876325 0.39313901 0.010224296 - 21100 100 0.46578708 0.46578708 0.28086455 0.0089121873 - 21200 100 0.21445902 0.21445902 0.14749113 0.0033665892 - 21300 100 0.12935011 0.12935011 0.09319765 0.002811107 - 21400 100 0.10572326 0.10572326 0.075154962 0.0034728629 - 21500 100 0.10952604 0.10952604 0.073864376 0.0017411404 - 21600 100 0.074321422 0.074321422 0.051368858 0.0037915268 - 21700 100 0.043324694 0.043324694 0.032954769 0.00092476658 - 21800 100 0.034911155 0.034911155 0.026843877 0.00061350592 - 21900 100 0.02261818 0.02261818 0.018357224 0.00049800957 - 22000 100 0.015096211 0.015096211 0.01390442 0.00059260194 - 22100 100 0.016119209 0.016119209 0.013990821 0.00038431756 - 22200 100 0.012184692 0.012184692 0.011062653 0.00030466184 - 22300 100 0.0090526001 0.0090526001 0.0080893293 0.00082507232 - 22400 100 0.007155528 0.007155528 0.0067365227 0.00094740021 - 22500 100 0.0057433117 0.0057433117 0.0057438575 0.00016706605 - 22600 100 0.0053029734 0.0053029734 0.0050429137 0.00018457156 - 22700 100 0.0041888319 0.0041888319 0.0039979907 0.00029467329 - 22800 100 0.0046486843 0.0046486843 0.0042259456 0.00019395675 - 22900 100 0.0046414295 0.0046414295 0.0040659744 0.00016025205 - 23000 100 0.0033983576 0.0033983576 0.0033431909 0.00039998961 - 23100 100 0.0031212625 0.0031212625 0.0031113361 0.00024783655 - 23200 100 0.0026724347 0.0026724347 0.0026905233 0.00026001445 - 23300 100 0.0029222876 0.0029222876 0.002946198 0.00012385327 - 23400 100 0.0023944825 0.0023944825 0.0021829995 0.00016185776 - 23500 100 0.0020384082 0.0020384082 0.0019106613 9.2139544e-05 - 23600 100 0.0019773679 0.0019773679 0.0018577006 8.9169073e-05 - 23700 100 0.0018850072 0.0018850072 0.0017715658 9.1301463e-05 - 23800 100 0.0020857322 0.0020857322 0.001864009 7.4633597e-05 - 23900 100 0.0017616498 0.0017616498 0.001680563 4.8547939e-05 - 24000 100 0.0017183254 0.0017183254 0.0016568629 6.56741e-05 - 24100 100 0.0014311732 0.0014311732 0.0013829993 6.0743962e-05 - 24200 100 0.0013434756 0.0013434756 0.001315682 0.00025727478 - 24300 100 0.0012855885 0.0012855885 0.0012558467 9.0130585e-05 - 24400 100 0.0012731213 0.0012731213 0.0012408428 8.2008231e-05 - 24500 100 0.0011333063 0.0011333063 0.001045815 8.8391061e-05 - 24600 100 0.0010560932 0.0010560932 0.00098304208 5.6725938e-05 - 24700 100 0.00097698038 0.00097698038 0.00092381967 7.1771848e-05 - 24800 100 0.00094316799 0.00094316799 0.00089343119 5.5558578e-05 - 24900 100 0.00082812377 0.00082812377 0.00076615512 5.8668812e-05 - 25000 100 0.00076097781 0.00076097781 0.00069462801 6.5742694e-05 -Loop time of 0.0523621 on 4 procs for 5000 steps with 100 atoms - -Performance: 41251226.669 tau/day, 95488.951 timesteps/s, 9.549 Matom-step/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0011166 | 0.0029573 | 0.0049613 | 3.3 | 5.65 -Neigh | 0.0026276 | 0.0033989 | 0.0041666 | 1.1 | 6.49 -Comm | 0.0054479 | 0.0084136 | 0.01182 | 2.9 | 16.07 -Output | 0.00070658 | 0.00092447 | 0.0010421 | 0.0 | 1.77 -Modify | 0.0015069 | 0.012796 | 0.025273 | 9.9 | 24.44 -Other | | 0.02387 | | | 45.59 - -Nlocal: 25 ave 55 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 6 ave 14 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 39.25 ave 88 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 157 -Ave neighs/atom = 1.57 -Neighbor list builds = 280 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.1 b/examples/granregion/log.16Mar23.granregion.funnel.g++.1 deleted file mode 100644 index 0ead1ddd41..0000000000 --- a/examples/granregion/log.16Mar23.granregion.funnel.g++.1 +++ /dev/null @@ -1,635 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.5 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 30, bins = 1 1 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton off, size, history - pair build: half/size/multi/newtoff - stencil: full/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes - Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.52844331 2000 -0 - 2000 0.76085445 2000 -0 - 3000 0.99183068 2000 -0 - 4000 1.2193085 2000 -0 - 5000 1.4439617 2000 -0 - 6000 1.6703511 2000 -0 - 7000 1.9053408 2000 -0 - 8000 2.1323525 2000 -0 - 9000 2.3566342 2000 -0 - 10000 2.5829638 2000 -0 - 11000 2.8106202 2000 -0 - 12000 3.0371473 2000 -0 - 13000 3.2621782 2000 -0 - 14000 3.4860689 2000 -0 - 15000 3.7138322 2000 -0 - 16000 3.9424002 2000 -0 - 17000 4.1703584 2000 -0 - 18000 4.3973348 2000 -0 - 19000 4.6213358 2000 -0 - 20000 4.8547603 2000 -0 -Loop time of 4.85478 on 1 procs for 20000 steps with 2000 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 10.79 -Neigh | 0.070018 | 0.070018 | 0.070018 | 0.0 | 1.44 -Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.23 -Output | 0.00071321 | 0.00071321 | 0.00071321 | 0.0 | 0.01 -Modify | 4.1233 | 4.1233 | 4.1233 | 0.0 | 84.93 -Other | | 0.126 | | | 2.59 - -Nlocal: 2000 ave 2000 max 2000 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: 1607 ave 1607 max 1607 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1607 -Ave neighs/atom = 0.8035 -Neighbor list builds = 71 -Dangerous builds = 0 -unfix ins -run 150000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes - Step CPU Atoms KinEng - 20000 0 2000 6652.2957 - 21000 0.22761741 2000 6807.2201 - 22000 0.45508977 2000 6973.9359 - 23000 0.68132308 2000 7142.3648 - 24000 0.91084802 2000 7276.9717 - 25000 1.1397154 2000 7369.4191 - 26000 1.3724974 2000 7497.6526 - 27000 1.6037436 2000 7638.946 - 28000 1.8381254 2000 7780.0339 - 29000 2.0763695 2000 7881.8177 - 30000 2.3169444 2000 7967.2641 - 31000 2.5544704 2000 7994.9273 - 32000 2.7981688 2000 7937.0671 - 33000 3.0486439 2000 7774.0508 - 34000 3.3065315 2000 7591.1491 - 35000 3.5712927 2000 7357.5176 - 36000 3.8415508 2000 7147.2024 - 37000 4.1137466 2000 6979.1604 - 38000 4.3946186 2000 6813.2152 - 39000 4.6737386 2000 6660.2701 - 40000 4.9654287 2000 6502.8957 - 41000 5.2606376 2000 6324.3951 - 42000 5.5633065 2000 6132.7516 - 43000 5.8692745 2000 5913.1841 - 44000 6.1757115 2000 5732.2095 - 45000 6.4896845 2000 5508.8322 - 46000 6.8170163 2000 5306.8932 - 47000 7.1514543 2000 5152.0521 - 48000 7.4863157 2000 5028.2274 - 49000 7.8214974 2000 4896.102 - 50000 8.1600826 2000 4723.5189 - 51000 8.4984004 2000 4583.7526 - 52000 8.8500924 2000 4447.0187 - 53000 9.2046999 2000 4303.2307 - 54000 9.5724785 2000 4168.5251 - 55000 9.9479954 2000 4036.9704 - 56000 10.324666 2000 3901.1183 - 57000 10.708944 2000 3716.7071 - 58000 11.108887 2000 3473.5422 - 59000 11.515057 2000 3245.1223 - 60000 11.922119 2000 3039.7845 - 61000 12.331146 2000 2780.0187 - 62000 12.745147 2000 2577.3345 - 63000 13.169644 2000 2346.2488 - 64000 13.602869 2000 2116.7298 - 65000 14.044828 2000 1903.7828 - 66000 14.49159 2000 1631.1676 - 67000 14.953127 2000 1431.0198 - 68000 15.428874 2000 1212.875 - 69000 15.981012 2000 995.45046 - 70000 16.458356 2000 811.54766 - 71000 16.936094 2000 624.08622 - 72000 17.432306 2000 471.00862 - 73000 17.949423 2000 358.33486 - 74000 18.467878 2000 284.39416 - 75000 18.970599 2000 234.26671 - 76000 19.45957 2000 185.61836 - 77000 19.959792 2000 152.95918 - 78000 20.455734 2000 122.49023 - 79000 20.93849 2000 102.29396 - 80000 21.430632 2000 86.284684 - 81000 21.925932 2000 73.984781 - 82000 22.428573 2000 63.042918 - 83000 22.945552 2000 53.338428 - 84000 23.467102 2000 45.89585 - 85000 23.992243 2000 40.412826 - 86000 24.512956 2000 34.183381 - 87000 25.037944 2000 29.671524 - 88000 25.56622 2000 26.90414 - 89000 26.102251 2000 24.362631 - 90000 26.638165 2000 21.887341 - 91000 27.17863 2000 19.985662 - 92000 27.72662 2000 18.728162 - 93000 28.276842 2000 16.99941 - 94000 28.830281 2000 15.71941 - 95000 29.389744 2000 14.744057 - 96000 29.972451 2000 14.214918 - 97000 30.575245 2000 13.450182 - 98000 31.141552 2000 12.79222 - 99000 31.711177 2000 12.10595 - 100000 32.286609 2000 11.281863 - 101000 32.879692 2000 10.025419 - 102000 33.460265 2000 9.9574468 - 103000 34.040002 2000 9.4078117 - 104000 34.619096 2000 8.9079161 - 105000 35.199384 2000 8.6269302 - 106000 35.784782 2000 8.5512649 - 107000 36.37489 2000 8.4703948 - 108000 36.963891 2000 8.2747542 - 109000 37.551549 2000 8.2895118 - 110000 38.154561 2000 8.1785613 - 111000 38.749306 2000 7.8443234 - 112000 39.344241 2000 7.7436124 - 113000 39.938878 2000 7.8118604 - 114000 40.531935 2000 7.3806177 - 115000 41.130022 2000 7.0857235 - 116000 41.726772 2000 7.1346752 - 117000 42.322611 2000 7.0653751 - 118000 42.927287 2000 6.6314104 - 119000 43.524125 2000 6.2169614 - 120000 44.127912 2000 5.8988829 - 121000 44.724988 2000 5.4197277 - 122000 45.328051 2000 4.6381303 - 123000 45.93285 2000 4.4949206 - 124000 46.54149 2000 4.4261118 - 125000 47.301723 2000 4.4223703 - 126000 48.071689 2000 4.4858898 - 127000 48.834286 2000 4.3312536 - 128000 49.448737 2000 3.7124973 - 129000 50.169622 2000 3.5467396 - 130000 50.867494 2000 3.5104139 - 131000 51.585563 2000 3.5725612 - 132000 52.240372 2000 3.669455 - 133000 52.892134 2000 3.6168912 - 134000 53.50594 2000 3.3598517 - 135000 54.114565 2000 3.3743407 - 136000 54.725082 2000 3.1109764 - 137000 55.358218 2000 3.0720146 - 138000 55.977314 2000 3.1303776 - 139000 56.589791 2000 3.2052806 - 140000 57.212518 2000 2.8958882 - 141000 57.867102 2000 2.9931572 - 142000 58.690342 2000 3.0967832 - 143000 59.418639 2000 3.0576365 - 144000 60.035852 2000 3.2016943 - 145000 60.666569 2000 3.3817709 - 146000 61.368878 2000 3.4527239 - 147000 62.159309 2000 3.5928733 - 148000 62.879677 2000 3.7784682 - 149000 63.50784 2000 3.6587944 - 150000 64.129366 2000 3.7945669 - 151000 64.74324 2000 3.5551557 - 152000 65.360802 2000 3.6248848 - 153000 65.979475 2000 3.7361463 - 154000 66.593554 2000 3.8534319 - 155000 67.30899 2000 4.0101408 - 156000 68.295637 2000 3.7670652 - 157000 69.257704 2000 3.1487676 - 158000 70.085566 2000 2.980076 - 159000 70.914218 2000 3.0350592 - 160000 71.734553 2000 3.125389 - 161000 72.423913 2000 2.7516115 - 162000 73.264994 2000 2.413911 - 163000 74.126424 2000 2.297713 - 164000 75.050891 2000 2.3190806 - 165000 75.917063 2000 2.2868879 - 166000 76.783267 2000 2.1658547 - 167000 77.516683 2000 1.7511071 - 168000 78.319102 2000 1.4112478 - 169000 78.961239 2000 1.3623558 - 170000 79.578448 2000 1.3701579 -Loop time of 79.5785 on 1 procs for 150000 steps with 2000 atoms - -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 40.78 | 40.78 | 40.78 | 0.0 | 51.25 -Neigh | 0.6504 | 0.6504 | 0.6504 | 0.0 | 0.82 -Comm | 0.090848 | 0.090848 | 0.090848 | 0.0 | 0.11 -Output | 0.0059597 | 0.0059597 | 0.0059597 | 0.0 | 0.01 -Modify | 36.939 | 36.939 | 36.939 | 0.0 | 46.42 -Other | | 1.112 | | | 1.40 - -Nlocal: 2000 ave 2000 max 2000 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: 15308 ave 15308 max 15308 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15308 -Ave neighs/atom = 7.654 -Neighbor list builds = 367 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes - Step CPU Atoms KinEng - 170000 0 2000 1.3701579 - 171000 0.71457906 2000 2.3724823 - 172000 1.4067557 2000 3.5881441 - 173000 2.0500352 2000 5.3771633 - 174000 2.8020081 2000 7.5896471 - 175000 3.467807 2000 10.77251 - 176000 4.064748 2000 14.806868 - 177000 4.6769962 2000 19.607624 - 178000 5.26259 2000 25.426227 - 179000 5.8424937 2000 32.23584 - 180000 6.4222206 2000 39.930468 - 181000 6.9910375 2000 47.686304 - 182000 7.5601562 2000 56.506806 - 183000 8.1243537 2000 66.514326 - 184000 8.6871123 2000 77.554644 - 185000 9.3749051 2000 89.224002 - 186000 10.008412 2000 102.07846 - 187000 10.668269 2000 116.08141 - 188000 11.26663 2000 130.97964 - 189000 11.874542 2000 146.77806 - 190000 12.436262 2000 162.79858 - 191000 12.973297 2000 179.02052 - 192000 13.532286 2000 196.26683 - 193000 14.056018 2000 214.38928 - 194000 14.593726 2000 232.32068 - 195000 15.115478 2000 251.74644 - 196000 15.637308 2000 272.25231 - 197000 16.159144 2000 294.64075 - 198000 16.676958 2000 318.32895 - 199000 17.186114 2000 342.44005 - 200000 17.706244 2000 368.35469 - 201000 18.221731 2000 395.2465 - 202000 18.739505 2000 422.63599 - 203000 19.259645 2000 450.45248 - 204000 19.769875 2000 479.60812 - 205000 20.293972 2000 510.44155 - 206000 20.806658 2000 543.25751 - 207000 21.348998 2000 577.35928 - 208000 21.888691 2000 612.29718 - 209000 22.421596 2000 647.8951 - 210000 22.922782 2000 683.79409 - 211000 23.473165 2000 720.36556 - 212000 24.008952 2000 759.27331 - 213000 24.56155 2000 798.27302 - 214000 25.062386 2000 837.93849 - 215000 25.563743 2000 877.92945 - 216000 26.066188 2000 919.62532 - 217000 26.584605 2000 962.83509 - 218000 27.15076 2000 1008.5243 - 219000 27.651387 2000 1054.5769 - 220000 28.146147 2000 1103.1843 - 221000 28.644239 2000 1153.0349 - 222000 29.141899 2000 1204.5599 - 223000 29.636644 2000 1257.1367 - 224000 30.13786 2000 1308.6735 -WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487) - 225000 30.638093 1999 1360.1205 - 226000 31.127956 1998 1404.8405 - 227000 31.620394 1996 1448.4869 - 228000 32.108597 1992 1491.8112 - 229000 32.592048 1985 1518.7013 - 230000 33.067462 1971 1507.6699 - 231000 33.552874 1965 1533.5096 - 232000 34.037763 1948 1489.4128 - 233000 34.531058 1933 1477.4536 - 234000 35.01451 1915 1425.8398 - 235000 35.495081 1904 1410.1451 - 236000 35.963357 1892 1401.7595 - 237000 36.428382 1880 1368.893 - 238000 36.890459 1868 1341.8885 - 239000 37.358838 1850 1286.7968 - 240000 37.828549 1833 1219.5123 - 241000 38.29428 1820 1173.3608 - 242000 38.750021 1806 1106.0727 - 243000 39.206425 1788 1035.912 - 244000 39.690492 1779 1021.6147 - 245000 40.138287 1767 969.40032 - 246000 40.582591 1757 939.12022 - 247000 41.02378 1739 840.9396 - 248000 41.472154 1730 822.06575 - 249000 41.916625 1719 762.11057 - 250000 42.365019 1707 708.50308 - 251000 42.804617 1700 692.12647 - 252000 43.257666 1697 694.5812 - 253000 43.777656 1686 652.36951 - 254000 44.244131 1682 662.95256 - 255000 44.667759 1677 637.34619 - 256000 45.111967 1672 630.71277 - 257000 45.550194 1669 641.87365 - 258000 45.985106 1665 635.862 - 259000 46.42582 1664 658.5339 - 260000 46.860965 1662 669.95468 - 261000 47.298309 1660 676.93495 - 262000 47.748236 1657 681.72646 - 263000 48.215018 1655 687.4078 - 264000 48.657973 1651 681.61352 - 265000 49.076584 1647 673.20622 - 266000 49.497823 1644 677.30073 - 267000 49.917789 1641 671.05897 - 268000 50.347112 1639 689.55776 - 269000 50.778062 1637 711.98809 - 270000 51.226034 1633 705.29974 -Loop time of 51.2261 on 1 procs for 100000 steps with 1633 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.462 | 27.462 | 27.462 | 0.0 | 53.61 -Neigh | 0.47887 | 0.47887 | 0.47887 | 0.0 | 0.93 -Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.11 -Output | 0.0039167 | 0.0039167 | 0.0039167 | 0.0 | 0.01 -Modify | 22.566 | 22.566 | 22.566 | 0.0 | 44.05 -Other | | 0.6567 | | | 1.28 - -Nlocal: 1633 ave 1633 max 1633 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: 11358 ave 11358 max 11358 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 11358 -Ave neighs/atom = 6.955297 -Neighbor list builds = 244 -Dangerous builds = 0 -Total wall time: 0:02:15 diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.4 b/examples/granregion/log.16Mar23.granregion.funnel.g++.4 deleted file mode 100644 index 451e508fe3..0000000000 --- a/examples/granregion/log.16Mar23.granregion.funnel.g++.4 +++ /dev/null @@ -1,635 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 4 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.5 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 30, bins = 1 1 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton off, size, history - pair build: half/size/multi/newtoff - stencil: full/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes - Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.55467905 2000 -0 - 2000 0.77825615 2000 -0 - 3000 0.99338813 2000 -0 - 4000 1.2048904 2000 -0 - 5000 1.4073987 2000 -0 - 6000 1.6070452 2000 -0 - 7000 1.8056594 2000 -0 - 8000 1.9907326 2000 -0 - 9000 2.1732359 2000 -0 - 10000 2.3525506 2000 -0 - 11000 2.4202338 2000 -0 - 12000 2.4883928 2000 -0 - 13000 2.5587335 2000 -0 - 14000 2.6327822 2000 -0 - 15000 2.7095893 2000 -0 - 16000 2.7909032 2000 -0 - 17000 2.8763781 2000 -0 - 18000 2.9671807 2000 -0 - 19000 3.05783 2000 -0 - 20000 3.1546642 2000 -0 -Loop time of 3.1547 on 4 procs for 20000 steps with 2000 atoms - -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.045592 | 0.12271 | 0.29398 | 28.5 | 3.89 -Neigh | 0.011353 | 0.019401 | 0.032667 | 5.7 | 0.61 -Comm | 0.043342 | 0.09899 | 0.1539 | 14.6 | 3.14 -Output | 0.00097884 | 0.0019761 | 0.0024333 | 1.3 | 0.06 -Modify | 0.8096 | 1.2822 | 2.26 | 50.7 | 40.65 -Other | | 1.629 | | | 51.65 - -Nlocal: 500 ave 510 max 493 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 154 ave 227 max 79 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 415.5 ave 610 max 258 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 1662 -Ave neighs/atom = 0.831 -Neighbor list builds = 71 -Dangerous builds = 0 -unfix ins -run 150000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes - Step CPU Atoms KinEng - 20000 0 2000 6652.2957 - 21000 0.068149031 2000 6807.2201 - 22000 0.13906682 2000 6973.9359 - 23000 0.21167896 2000 7142.3648 - 24000 0.28828482 2000 7276.9717 - 25000 0.36895294 2000 7369.4191 - 26000 0.45705665 2000 7497.6526 - 27000 0.55283141 2000 7638.946 - 28000 0.65163553 2000 7780.0339 - 29000 0.75208427 2000 7881.8177 - 30000 0.85956458 2000 7967.2641 - 31000 0.94177635 2000 7994.9273 - 32000 1.0345834 2000 7937.0672 - 33000 1.1315152 2000 7774.0508 - 34000 1.2426423 2000 7591.1511 - 35000 1.3578344 2000 7357.5032 - 36000 1.4893311 2000 7147.3776 - 37000 1.6240315 2000 6980.0719 - 38000 1.7664339 2000 6813.0872 - 39000 1.91857 2000 6657.0694 - 40000 2.0835393 2000 6505.1356 - 41000 2.2038908 2000 6330.3106 - 42000 2.330345 2000 6148.0635 - 43000 2.4596185 2000 5933.4808 - 44000 2.5912876 2000 5759.5507 - 45000 2.7316375 2000 5510.4729 - 46000 2.8777238 2000 5332.8673 - 47000 3.0357893 2000 5164.4197 - 48000 3.1931582 2000 5027.4099 - 49000 3.341993 2000 4904.6999 - 50000 3.4914327 2000 4712.0967 - 51000 3.6880787 2000 4575.8693 - 52000 3.8868278 2000 4443.4894 - 53000 4.0538325 2000 4272.1666 - 54000 4.2275386 2000 4113.2811 - 55000 4.3935565 2000 3974.5981 - 56000 4.6008319 2000 3863.5272 - 57000 4.8305792 2000 3676.8918 - 58000 5.1085757 2000 3446.5177 - 59000 5.3025239 2000 3227.8857 - 60000 5.5061134 2000 2997.8151 - 61000 5.6771065 2000 2745.5998 - 62000 5.8533046 2000 2530.2536 - 63000 6.0266287 2000 2352.9283 - 64000 6.1975348 2000 2102.4916 - 65000 6.375875 2000 1906.3034 - 66000 6.6008814 2000 1683.179 - 67000 6.8728018 2000 1440.0663 - 68000 7.1104699 2000 1220.2743 - 69000 7.3660591 2000 1012.4596 - 70000 7.6208232 2000 796.99913 - 71000 7.8459169 2000 631.28788 - 72000 8.0433916 2000 459.93641 - 73000 8.2225178 2000 359.28959 - 74000 8.3982201 2000 286.19292 - 75000 8.5769976 2000 235.53259 - 76000 8.7541865 2000 187.55737 - 77000 9.0010462 2000 144.42323 - 78000 9.2721615 2000 116.12613 - 79000 9.4992863 2000 95.625301 - 80000 9.7368141 2000 82.645629 - 81000 9.9462546 2000 72.124657 - 82000 10.15281 2000 64.266704 - 83000 10.365519 2000 56.7285 - 84000 10.55069 2000 49.44393 - 85000 10.764107 2000 42.434733 - 86000 10.993211 2000 37.816266 - 87000 11.243268 2000 33.892006 - 88000 11.487204 2000 29.898596 - 89000 11.684173 2000 26.4401 - 90000 11.880908 2000 23.329056 - 91000 12.078366 2000 21.291141 - 92000 12.347446 2000 19.494401 - 93000 12.582632 2000 18.157646 - 94000 12.833491 2000 17.176709 - 95000 13.109452 2000 16.059418 - 96000 13.34541 2000 15.524934 - 97000 13.604566 2000 13.887097 - 98000 13.816696 2000 12.98846 - 99000 14.043128 2000 12.325347 - 100000 14.35998 2000 11.567779 - 101000 14.584033 2000 11.097346 - 102000 14.793606 2000 10.981696 - 103000 15.011832 2000 10.914661 - 104000 15.223053 2000 10.183009 - 105000 15.435892 2000 9.9825606 - 106000 15.651946 2000 9.5164341 - 107000 15.870696 2000 9.4270389 - 108000 16.237826 2000 9.2752131 - 109000 16.525601 2000 8.580319 - 110000 16.74452 2000 8.3138082 - 111000 16.991527 2000 7.826454 - 112000 17.322972 2000 7.5958866 - 113000 17.649386 2000 7.2760339 - 114000 17.967676 2000 7.2879075 - 115000 18.27941 2000 6.8298855 - 116000 18.619507 2000 6.6964815 - 117000 18.979092 2000 6.490952 - 118000 19.303215 2000 6.0204595 - 119000 19.683409 2000 5.9293145 - 120000 20.034873 2000 5.7244854 - 121000 20.329374 2000 5.4221021 - 122000 20.670529 2000 4.8227757 - 123000 20.970073 2000 4.7914829 - 124000 21.297132 2000 4.6895984 - 125000 21.524346 2000 4.4951309 - 126000 21.742931 2000 4.5186107 - 127000 21.983039 2000 4.5989696 - 128000 22.203881 2000 4.5578225 - 129000 22.428553 2000 4.2667783 - 130000 22.662049 2000 4.0855202 - 131000 22.893977 2000 4.129346 - 132000 23.134398 2000 4.1720282 - 133000 23.367561 2000 4.3178701 - 134000 23.614361 2000 4.1047803 - 135000 23.840139 2000 3.856834 - 136000 24.095293 2000 4.0099605 - 137000 24.320746 2000 4.1104868 - 138000 24.555868 2000 4.1538456 - 139000 24.798604 2000 4.3079797 - 140000 25.125474 2000 4.0655486 - 141000 25.360498 2000 4.1257388 - 142000 25.597535 2000 4.1180413 - 143000 25.824173 2000 4.2764691 - 144000 26.082826 2000 4.3992832 - 145000 26.307002 2000 4.0978942 - 146000 26.532413 2000 4.1776805 - 147000 26.759469 2000 4.2261665 - 148000 26.989405 2000 4.4049886 - 149000 27.215826 2000 4.5559941 - 150000 27.443235 2000 4.7449947 - 151000 27.670397 2000 4.962558 - 152000 27.901368 2000 4.8517188 - 153000 28.148201 2000 4.9263912 - 154000 28.379071 2000 4.6200149 - 155000 28.621063 2000 4.8289752 - 156000 28.870192 2000 5.043235 - 157000 29.105614 2000 5.2399981 - 158000 29.330537 2000 5.494424 - 159000 29.558095 2000 4.9215021 - 160000 29.785841 2000 4.8938104 - 161000 30.011182 2000 5.0832139 - 162000 30.23825 2000 5.2281894 - 163000 30.464829 2000 5.4710487 - 164000 30.719854 2000 5.7311326 - 165000 31.038065 2000 5.9048483 - 166000 31.340672 2000 6.1177544 - 167000 31.649901 2000 4.0749212 - 168000 31.928746 2000 4.0087545 - 169000 32.153717 2000 2.8333927 - 170000 32.380796 2000 2.6131424 -Loop time of 32.3808 on 4 procs for 150000 steps with 2000 atoms - -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.997 | 12.251 | 14.992 | 89.3 | 37.83 -Neigh | 0.1358 | 0.20191 | 0.24331 | 9.0 | 0.62 -Comm | 1.2102 | 2.0432 | 2.4992 | 36.1 | 6.31 -Output | 0.0079578 | 0.012222 | 0.020149 | 4.4 | 0.04 -Modify | 7.1333 | 9.974 | 12.03 | 56.2 | 30.80 -Other | | 7.899 | | | 24.39 - -Nlocal: 500 ave 547 max 414 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 447.5 ave 678 max 201 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 4478.75 ave 5715 max 3358 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 17915 -Ave neighs/atom = 8.9575 -Neighbor list builds = 375 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes - Step CPU Atoms KinEng - 170000 0 2000 2.6131424 - 171000 0.22601136 2000 3.529459 - 172000 0.45221016 2000 4.7071494 - 173000 0.68427839 2000 6.3480095 - 174000 0.91114205 2000 8.8055429 - 175000 1.1431874 2000 12.020148 - 176000 1.3732197 2000 16.079961 - 177000 1.6051751 2000 20.911155 - 178000 1.8346523 2000 26.447901 - 179000 2.0762403 2000 32.277607 - 180000 2.3420473 2000 39.374754 - 181000 2.6328957 2000 46.824434 - 182000 2.8669203 2000 54.755937 - 183000 3.1047916 2000 63.957816 - 184000 3.3310346 2000 74.217343 - 185000 3.5685015 2000 85.472859 - 186000 3.7955114 2000 97.586962 - 187000 4.0326183 2000 110.39658 - 188000 4.267244 2000 123.54524 - 189000 4.4987867 2000 137.45798 - 190000 4.7358838 2000 151.81094 - 191000 4.9494874 2000 166.91945 - 192000 5.1552044 2000 182.93379 - 193000 5.3547002 2000 200.32195 - 194000 5.5590208 2000 218.31863 - 195000 5.7575332 2000 237.22122 - 196000 5.9520759 2000 255.12936 - 197000 6.1457469 2000 273.87347 - 198000 6.341216 2000 293.82126 - 199000 6.5397944 2000 315.13067 - 200000 6.7418645 2000 337.18517 - 201000 6.9368245 2000 359.48438 - 202000 7.1538903 2000 382.76229 - 203000 7.3864641 2000 408.60338 - 204000 7.6731476 2000 435.15421 - 205000 7.9053649 2000 462.53542 - 206000 8.1480905 2000 490.85791 - 207000 8.3856692 2000 519.80878 - 208000 8.6034715 2000 550.44978 - 209000 8.8046602 2000 581.78594 - 210000 9.0044136 2000 615.02491 - 211000 9.2216638 2000 649.34564 - 212000 9.4269046 2000 684.24357 - 213000 9.6587854 2000 720.72627 - 214000 9.8596293 2000 757.96901 - 215000 10.05877 2000 796.8493 - 216000 10.256066 2000 836.58839 - 217000 10.48718 2000 877.81823 - 218000 10.694787 2000 920.81077 - 219000 10.891455 2000 963.77552 - 220000 11.147269 2000 1007.6868 - 221000 11.400829 2000 1054.0654 - 222000 11.65238 2000 1102.4934 - 223000 11.846807 2000 1151.1348 - 224000 12.040148 2000 1200.6622 - 225000 12.229259 2000 1251.5126 -WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487) - 226000 12.420863 1999 1299.6349 - 227000 12.635492 1997 1338.1126 - 228000 12.827738 1987 1354.6661 - 229000 13.016127 1980 1369.1412 - 230000 13.211511 1970 1369.1776 - 231000 13.404909 1963 1377.7863 - 232000 13.602332 1950 1362.1028 - 233000 13.796103 1938 1344.4535 - 234000 13.988442 1924 1318.1397 - 235000 14.185813 1907 1269.3181 - 236000 14.378388 1895 1242.269 - 237000 14.568867 1881 1188.0729 - 238000 14.75676 1868 1162.8778 - 239000 14.947894 1854 1111.9974 - 240000 15.160004 1840 1050.2813 - 241000 15.340495 1831 1024.5782 - 242000 15.523597 1816 980.07203 - 243000 15.725193 1807 973.84606 - 244000 15.902549 1796 936.95947 - 245000 16.081382 1790 916.53685 - 246000 16.261081 1780 893.82891 - 247000 16.451727 1770 853.09944 - 248000 16.628641 1755 804.73429 - 249000 16.804105 1749 773.19378 - 250000 16.978354 1738 734.78084 - 251000 17.152527 1725 668.92528 - 252000 17.328291 1717 651.36038 - 253000 17.512786 1706 595.48412 - 254000 17.695931 1699 564.79829 - 255000 17.874221 1695 558.19897 - 256000 18.050516 1693 568.02459 - 257000 18.228697 1692 584.97166 - 258000 18.400925 1689 574.19701 - 259000 18.576449 1687 583.36332 - 260000 18.754006 1684 577.56927 - 261000 18.946091 1681 582.0375 - 262000 19.182957 1679 583.29644 - 263000 19.394795 1676 575.09831 - 264000 19.604668 1673 575.78272 - 265000 19.81517 1672 595.66572 - 266000 20.046658 1670 610.84262 - 267000 20.332684 1665 588.36505 - 268000 20.573691 1662 593.44831 - 269000 20.800574 1660 600.31964 - 270000 21.058624 1656 588.46212 -Loop time of 21.0587 on 4 procs for 100000 steps with 1656 atoms - -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.8632 | 8.4037 | 11.541 | 97.3 | 39.91 -Neigh | 0.13431 | 0.15665 | 0.17248 | 3.8 | 0.74 -Comm | 0.70516 | 1.4552 | 1.9637 | 40.7 | 6.91 -Output | 0.0030904 | 0.0079543 | 0.016722 | 5.9 | 0.04 -Modify | 5.3661 | 6.1781 | 6.8249 | 22.0 | 29.34 -Other | | 4.857 | | | 23.06 - -Nlocal: 414 ave 426 max 385 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 408 ave 634 max 183 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 3463 ave 4360 max 2354 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 13852 -Ave neighs/atom = 8.3647343 -Neighbor list builds = 255 -Dangerous builds = 0 -Total wall time: 0:00:56 diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.1 b/examples/granregion/log.16Mar23.granregion.mixer.g++.1 deleted file mode 100644 index 3fc012d20c..0000000000 --- a/examples/granregion/log.16Mar23.granregion.mixer.g++.1 +++ /dev/null @@ -1,634 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.6 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 20, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/multi/newton - stencil: half/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -run 200000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes - Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.11477344 444 -0 0.015707963 - 2000 0.21604269 444 -0 0.031415927 - 3000 0.31421365 444 -0 0.04712389 - 4000 0.41095902 444 -0 0.062831853 - 5000 0.50703042 444 -0 0.078539816 - 6000 0.60585007 444 -0 0.09424778 - 7000 0.70232419 444 -0 0.10995574 - 8000 0.80002622 444 -0 0.12566371 - 9000 0.89464008 444 -0 0.14137167 - 10000 0.99260726 444 -0 0.15707963 - 11000 1.090675 444 -0 0.1727876 - 12000 1.1878107 444 -0 0.18849556 - 13000 1.2860401 444 -0 0.20420352 - 14000 1.3830433 444 -0 0.21991149 - 15000 1.4834023 444 -0 0.23561945 - 16000 1.5799984 444 -0 0.25132741 - 17000 1.6758091 444 -0 0.26703538 - 18000 1.7713554 444 -0 0.28274334 - 19000 1.8684734 444 -0 0.2984513 - 20000 1.9661563 444 -0 0.31415927 - 21000 2.0629748 444 -0 0.32986723 - 22000 2.1575594 444 -0 0.34557519 - 23000 2.2530422 444 -0 0.36128316 - 24000 2.3525179 444 -0 0.37699112 - 25000 2.4494323 444 -0 0.39269908 - 26000 2.5454666 444 -0 0.40840704 - 27000 2.6402269 444 -0 0.42411501 - 28000 2.7364338 444 -0 0.43982297 - 29000 2.8349 444 -0 0.45553093 - 30000 2.9327959 444 -0 0.4712389 - 31000 3.0304534 444 -0 0.48694686 - 32000 3.1315005 444 -0 0.50265482 - 33000 3.2290307 444 -0 0.51836279 - 34000 3.3243787 444 -0 0.53407075 - 35000 3.4232964 444 -0 0.54977871 - 36000 3.5235978 444 -0 0.56548668 - 37000 3.6214101 444 -0 0.58119464 - 38000 3.7179412 444 -0 0.5969026 - 39000 3.8159856 444 -0 0.61261057 - 40000 3.9121916 444 -0 0.62831853 - 41000 4.0080794 444 -0 0.64402649 - 42000 4.1087349 444 -0 0.65973446 - 43000 4.2059697 444 -0 0.67544242 - 44000 4.3043867 444 -0 0.69115038 - 45000 4.4014253 444 -0 0.70685835 - 46000 4.5000241 444 -0 0.72256631 - 47000 4.5970258 444 -0 0.73827427 - 48000 4.6929243 444 -0 0.75398224 - 49000 4.7894702 444 -0 0.7696902 - 50000 4.8858098 444 -0 0.78539816 - 51000 4.985063 444 -0 0.80110613 - 52000 5.0863877 444 -0 0.81681409 - 53000 5.181301 444 -0 0.83252205 - 54000 5.2819523 444 -0 0.84823002 - 55000 5.3895357 444 -0 0.86393798 - 56000 5.5225568 444 -0 0.87964594 - 57000 5.6473901 444 -0 0.89535391 - 58000 5.7786123 444 -0 0.91106187 - 59000 5.8932617 444 -0 0.92676983 - 60000 6.004952 444 -0 0.9424778 - 61000 6.1168028 444 -0 0.95818576 - 62000 6.2274784 444 -0 0.97389372 - 63000 6.341172 444 -0 0.98960169 - 64000 6.4565154 444 -0 1.0053096 - 65000 6.5684785 444 -0 1.0210176 - 66000 6.6836542 444 -0 1.0367256 - 67000 6.797745 444 -0 1.0524335 - 68000 6.9091592 444 -0 1.0681415 - 69000 7.0230958 444 -0 1.0838495 - 70000 7.140508 444 -0 1.0995574 - 71000 7.2547153 444 -0 1.1152654 - 72000 7.3698096 444 -0 1.1309734 - 73000 7.4846587 444 -0 1.1466813 - 74000 7.6005538 444 -0 1.1623893 - 75000 7.715498 444 -0 1.1780972 - 76000 7.8306339 444 -0 1.1938052 - 77000 7.9458861 444 -0 1.2095132 - 78000 8.0608796 444 -0 1.2252211 - 79000 8.1819612 444 -0 1.2409291 - 80000 8.3017939 444 -0 1.2566371 - 81000 8.4206794 444 -0 1.272345 - 82000 8.5396045 444 -0 1.288053 - 83000 8.6588178 444 -0 1.303761 - 84000 8.7939815 444 -0 1.3194689 - 85000 8.9999511 888 -0 1.3351769 - 86000 9.2762515 888 -0 1.3508848 - 87000 9.5497189 888 -0 1.3665928 - 88000 9.8025426 888 -0 1.3823008 - 89000 10.063005 888 -0 1.3980087 - 90000 10.343956 888 -0 1.4137167 - 91000 10.630004 888 -0 1.4294247 - 92000 10.865437 888 -0 1.4451326 - 93000 11.090302 888 -0 1.4608406 - 94000 11.306921 888 -0 1.4765485 - 95000 11.525442 888 -0 1.4922565 - 96000 11.786482 888 -0 1.5079645 - 97000 12.033336 888 -0 1.5236724 - 98000 12.258224 888 -0 1.5393804 - 99000 12.486583 888 -0 1.5550884 - 100000 12.70566 888 -0 1.5707963 - 101000 12.934051 888 -0 1.5865043 - 102000 13.194977 888 -0 1.6022123 - 103000 13.503561 888 -0 1.6179202 - 104000 13.737785 888 -0 1.6336282 - 105000 13.96388 888 -0 1.6493361 - 106000 14.190156 888 -0 1.6650441 - 107000 14.416346 888 -0 1.6807521 - 108000 14.642321 888 -0 1.69646 - 109000 14.877668 888 -0 1.712168 - 110000 15.114644 888 -0 1.727876 - 111000 15.354762 888 -0 1.7435839 - 112000 15.615795 888 -0 1.7592919 - 113000 15.854301 888 -0 1.7749998 - 114000 16.099855 888 -0 1.7907078 - 115000 16.344044 888 -0 1.8064158 - 116000 16.60829 888 -0 1.8221237 - 117000 16.847146 888 -0 1.8378317 - 118000 17.086787 888 -0 1.8535397 - 119000 17.324264 888 -0 1.8692476 - 120000 17.563913 888 -0 1.8849556 - 121000 17.798333 888 -0 1.9006636 - 122000 18.033339 888 -0 1.9163715 - 123000 18.275883 888 -0 1.9320795 - 124000 18.542879 888 -0 1.9477874 - 125000 18.790098 888 -0 1.9634954 - 126000 19.034113 888 -0 1.9792034 - 127000 19.286183 888 -0 1.9949113 - 128000 19.574764 888 -0 2.0106193 - 129000 19.832536 888 -0 2.0263273 - 130000 20.085705 888 -0 2.0420352 - 131000 20.327805 888 -0 2.0577432 - 132000 20.576476 888 -0 2.0734512 - 133000 20.82021 888 -0 2.0891591 - 134000 21.063425 888 -0 2.1048671 - 135000 21.304848 888 -0 2.120575 - 136000 21.554936 888 -0 2.136283 - 137000 21.797949 888 -0 2.151991 - 138000 22.041181 888 -0 2.1676989 - 139000 22.288509 888 -0 2.1834069 - 140000 22.539512 888 -0 2.1991149 - 141000 22.786046 888 -0 2.2148228 - 142000 23.052553 888 -0 2.2305308 - 143000 23.321282 888 -0 2.2462387 - 144000 23.619171 888 -0 2.2619467 - 145000 23.918581 888 -0 2.2776547 - 146000 24.200849 888 -0 2.2933626 - 147000 24.500127 888 -0 2.3090706 - 148000 24.756357 888 -0 2.3247786 - 149000 25.015262 888 -0 2.3404865 - 150000 25.271136 888 -0 2.3561945 - 151000 25.519846 888 -0 2.3719025 - 152000 25.780481 888 -0 2.3876104 - 153000 26.027917 888 -0 2.4033184 - 154000 26.277021 888 -0 2.4190263 - 155000 26.54158 888 -0 2.4347343 - 156000 26.828357 888 -0 2.4504423 - 157000 27.172993 888 -0 2.4661502 - 158000 27.454171 888 -0 2.4818582 - 159000 27.72964 888 -0 2.4975662 - 160000 28.007464 888 -0 2.5132741 - 161000 28.28268 888 -0 2.5289821 - 162000 28.561094 888 -0 2.54469 - 163000 28.839295 888 -0 2.560398 - 164000 29.117588 888 -0 2.576106 - 165000 29.394126 888 -0 2.5918139 - 166000 29.675102 888 -0 2.6075219 - 167000 29.951524 888 -0 2.6232299 - 168000 30.233181 888 -0 2.6389378 - 169000 30.516798 888 -0 2.6546458 - 170000 30.818897 1000 -0 2.6703538 - 171000 31.215403 1000 -0 2.6860617 - 172000 31.528362 1000 -0 2.7017697 - 173000 31.844759 1000 -0 2.7174776 - 174000 32.159787 1000 -0 2.7331856 - 175000 32.482605 1000 -0 2.7488936 - 176000 32.798004 1000 -0 2.7646015 - 177000 33.112668 1000 -0 2.7803095 - 178000 33.429501 1000 -0 2.7960175 - 179000 33.74646 1000 -0 2.8117254 - 180000 34.059172 1000 -0 2.8274334 - 181000 34.381226 1000 -0 2.8431414 - 182000 34.697465 1000 -0 2.8588493 - 183000 35.008892 1000 -0 2.8745573 - 184000 35.332856 1000 -0 2.8902652 - 185000 35.650733 1000 -0 2.9059732 - 186000 35.971328 1000 -0 2.9216812 - 187000 36.298046 1000 -0 2.9373891 - 188000 36.622634 1000 -0 2.9530971 - 189000 36.945728 1000 -0 2.9688051 - 190000 37.268801 1000 -0 2.984513 - 191000 37.592615 1000 -0 3.000221 - 192000 37.915197 1000 -0 3.0159289 - 193000 38.226138 1000 -0 3.0316369 - 194000 38.534735 1000 -0 3.0473449 - 195000 38.844711 1000 -0 3.0630528 - 196000 39.159518 1000 -0 3.0787608 - 197000 39.474235 1000 -0 3.0944688 - 198000 39.786609 1000 -0 3.1101767 - 199000 40.10213 1000 -0 3.1258847 - 200000 40.421226 1000 -0 3.1415927 -Loop time of 40.4213 on 1 procs for 200000 steps with 1000 atoms - -Performance: 20199.903 tau/day, 4947.886 timesteps/s, 4.948 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6681 | 3.6681 | 3.6681 | 0.0 | 9.07 -Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.12 -Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.32 -Output | 0.0071363 | 0.0071363 | 0.0071363 | 0.0 | 0.02 -Modify | 35.563 | 35.563 | 35.563 | 0.0 | 87.98 -Other | | 0.5999 | | | 1.48 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 197 ave 197 max 197 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3812 ave 3812 max 3812 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3812 -Ave neighs/atom = 3.812 -Neighbor list builds = 205 -Dangerous builds = 0 -unfix ins -run 200000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes - Step CPU Atoms KinEng v_theta - 200000 0 1000 1.0188213 3.1415927 - 201000 0.31745969 1000 1.0237918 3.1573006 - 202000 0.6315036 1000 1.0177231 3.1730086 - 203000 0.9480314 1000 1.0127096 3.1887165 - 204000 1.2572431 1000 1.0084386 3.2044245 - 205000 1.5683429 1000 0.9957528 3.2201325 - 206000 1.8801922 1000 1.0003921 3.2358404 - 207000 2.1905883 1000 0.99358387 3.2515484 - 208000 2.4948426 1000 0.99103748 3.2672564 - 209000 2.8195665 1000 0.98488628 3.2829643 - 210000 3.1420952 1000 0.98305824 3.2986723 - 211000 3.4618849 1000 0.97185818 3.3143802 - 212000 3.7910078 1000 0.96191966 3.3300882 - 213000 4.1184009 1000 0.95953159 3.3457962 - 214000 4.4491355 1000 0.95307268 3.3615041 - 215000 4.7782398 1000 0.95612155 3.3772121 - 216000 5.1088177 1000 0.96582166 3.3929201 - 217000 5.4376503 1000 0.96124408 3.408628 - 218000 5.7707229 1000 0.95705813 3.424336 - 219000 6.1055922 1000 0.9660222 3.440044 - 220000 6.4418056 1000 0.97539486 3.4557519 - 221000 6.7755181 1000 0.97919396 3.4714599 - 222000 7.104521 1000 0.97448171 3.4871678 - 223000 7.4368025 1000 0.95742917 3.5028758 - 224000 7.7623405 1000 0.94218245 3.5185838 - 225000 8.0932682 1000 0.93056484 3.5342917 - 226000 8.4217598 1000 0.92009109 3.5499997 - 227000 8.747426 1000 0.90684871 3.5657077 - 228000 9.0818038 1000 0.91719046 3.5814156 - 229000 9.4125504 1000 0.92681746 3.5971236 - 230000 9.7439963 1000 0.9195493 3.6128316 - 231000 10.075499 1000 0.93275667 3.6285395 - 232000 10.404017 1000 0.9494565 3.6442475 - 233000 10.774786 1000 0.95036607 3.6599554 - 234000 11.158713 1000 0.9596283 3.6756634 - 235000 11.566878 1000 0.98314341 3.6913714 - 236000 11.977294 1000 0.98115865 3.7070793 - 237000 12.347191 1000 0.9723466 3.7227873 - 238000 12.686388 1000 0.95267817 3.7384953 - 239000 13.031631 1000 0.92661956 3.7542032 - 240000 13.451121 1000 0.92237207 3.7699112 - 241000 13.855031 1000 0.91301732 3.7856191 - 242000 14.272001 1000 0.90488754 3.8013271 - 243000 14.632631 1000 0.90430417 3.8170351 - 244000 14.97608 1000 0.90179051 3.832743 - 245000 15.419173 1000 0.89658897 3.848451 - 246000 15.903699 1000 0.89583335 3.864159 - 247000 16.312374 1000 0.89409138 3.8798669 - 248000 16.660472 1000 0.89948364 3.8955749 - 249000 17.063147 1000 0.90196936 3.9112829 - 250000 17.423622 1000 0.89616943 3.9269908 - 251000 17.76439 1000 0.87816303 3.9426988 - 252000 18.103828 1000 0.86705341 3.9584067 - 253000 18.454644 1000 0.84494344 3.9741147 - 254000 18.876297 1000 0.81541663 3.9898227 - 255000 19.264851 1000 0.80071805 4.0055306 - 256000 19.669757 1000 0.80290754 4.0212386 - 257000 20.066097 1000 0.80000385 4.0369466 - 258000 20.481516 1000 0.80379277 4.0526545 - 259000 20.851537 1000 0.81091684 4.0683625 - 260000 21.246226 1000 0.80124855 4.0840704 - 261000 21.586832 1000 0.79581606 4.0997784 - 262000 21.968726 1000 0.78415946 4.1154864 - 263000 22.388474 1000 0.78837276 4.1311943 - 264000 22.76238 1000 0.78962435 4.1469023 - 265000 23.13787 1000 0.79388706 4.1626103 - 266000 23.470742 1000 0.80484385 4.1783182 - 267000 23.801402 1000 0.79505699 4.1940262 - 268000 24.14266 1000 0.78663829 4.2097342 - 269000 24.545281 1000 0.77557297 4.2254421 - 270000 24.886776 1000 0.76992342 4.2411501 - 271000 25.218744 1000 0.75955867 4.256858 - 272000 25.549898 1000 0.76207709 4.272566 - 273000 25.882738 1000 0.76891185 4.288274 - 274000 26.212384 1000 0.77380617 4.3039819 - 275000 26.540612 1000 0.77349795 4.3196899 - 276000 26.869636 1000 0.77559636 4.3353979 - 277000 27.200449 1000 0.76806972 4.3511058 - 278000 27.548549 1000 0.76223861 4.3668138 - 279000 27.883681 1000 0.76306533 4.3825218 - 280000 28.221552 1000 0.76369569 4.3982297 - 281000 28.558479 1000 0.75945303 4.4139377 - 282000 28.892758 1000 0.75872312 4.4296456 - 283000 29.224927 1000 0.75354345 4.4453536 - 284000 29.565477 1000 0.74433058 4.4610616 - 285000 29.914679 1000 0.7349005 4.4767695 - 286000 30.265305 1000 0.73182808 4.4924775 - 287000 30.607982 1000 0.73334122 4.5081855 - 288000 30.94168 1000 0.73308623 4.5238934 - 289000 31.276062 1000 0.73620818 4.5396014 - 290000 31.614934 1000 0.73906492 4.5553093 - 291000 31.959782 1000 0.73921306 4.5710173 - 292000 32.296279 1000 0.73919766 4.5867253 - 293000 32.615262 1000 0.75148875 4.6024332 - 294000 32.93925 1000 0.76390126 4.6181412 - 295000 33.266316 1000 0.76421084 4.6338492 - 296000 33.591115 1000 0.78124272 4.6495571 - 297000 33.924279 1000 0.78526224 4.6652651 - 298000 34.256265 1000 0.78279226 4.6809731 - 299000 34.584382 1000 0.78390001 4.696681 - 300000 34.910629 1000 0.78017239 4.712389 - 301000 35.233205 1000 0.77432653 4.7280969 - 302000 35.55956 1000 0.7627792 4.7438049 - 303000 35.885484 1000 0.75222273 4.7595129 - 304000 36.205453 1000 0.73765921 4.7752208 - 305000 36.525101 1000 0.72338298 4.7909288 - 306000 36.845236 1000 0.71944975 4.8066368 - 307000 37.168044 1000 0.71547274 4.8223447 - 308000 37.491196 1000 0.71267737 4.8380527 - 309000 37.827079 1000 0.70506173 4.8537606 - 310000 38.168049 1000 0.70685173 4.8694686 - 311000 38.504282 1000 0.70327488 4.8851766 - 312000 38.846152 1000 0.69732519 4.9008845 - 313000 39.191958 1000 0.70137823 4.9165925 - 314000 39.532177 1000 0.70613806 4.9323005 - 315000 39.876728 1000 0.70981591 4.9480084 - 316000 40.225244 1000 0.72246602 4.9637164 - 317000 40.573681 1000 0.71946499 4.9794244 - 318000 40.918134 1000 0.73275857 4.9951323 - 319000 41.261914 1000 0.74357547 5.0108403 - 320000 41.607984 1000 0.74138038 5.0265482 - 321000 41.957822 1000 0.73285846 5.0422562 - 322000 42.30176 1000 0.72990718 5.0579642 - 323000 42.644077 1000 0.72024459 5.0736721 - 324000 42.985509 1000 0.71052943 5.0893801 - 325000 43.323921 1000 0.69560261 5.1050881 - 326000 43.664945 1000 0.69939398 5.120796 - 327000 44.004741 1000 0.71331291 5.136504 - 328000 44.347204 1000 0.72181082 5.152212 - 329000 44.689866 1000 0.72534262 5.1679199 - 330000 45.055673 1000 0.73874292 5.1836279 - 331000 45.400501 1000 0.74135464 5.1993358 - 332000 45.743289 1000 0.73578005 5.2150438 - 333000 46.087061 1000 0.72662516 5.2307518 - 334000 46.427231 1000 0.72030125 5.2464597 - 335000 46.767813 1000 0.72801784 5.2621677 - 336000 47.108619 1000 0.73020974 5.2778757 - 337000 47.44666 1000 0.7344527 5.2935836 - 338000 47.784653 1000 0.73826638 5.3092916 - 339000 48.124114 1000 0.74079395 5.3249995 - 340000 48.463953 1000 0.74030413 5.3407075 - 341000 48.804616 1000 0.74815855 5.3564155 - 342000 49.143226 1000 0.75762011 5.3721234 - 343000 49.482788 1000 0.76311094 5.3878314 - 344000 49.822597 1000 0.76394459 5.4035394 - 345000 50.162186 1000 0.75550163 5.4192473 - 346000 50.496689 1000 0.7594991 5.4349553 - 347000 50.831695 1000 0.76650932 5.4506633 - 348000 51.167201 1000 0.76750437 5.4663712 - 349000 51.501847 1000 0.77084248 5.4820792 - 350000 51.841805 1000 0.76487701 5.4977871 - 351000 52.179907 1000 0.76870148 5.5134951 - 352000 52.517605 1000 0.77597853 5.5292031 - 353000 52.850047 1000 0.77929348 5.544911 - 354000 53.182408 1000 0.7744937 5.560619 - 355000 53.512931 1000 0.76114616 5.576327 - 356000 53.845782 1000 0.75392687 5.5920349 - 357000 54.178336 1000 0.74858889 5.6077429 - 358000 54.514517 1000 0.75630978 5.6234508 - 359000 54.850783 1000 0.75781107 5.6391588 - 360000 55.183323 1000 0.75613713 5.6548668 - 361000 55.518704 1000 0.75250391 5.6705747 - 362000 55.851425 1000 0.75790051 5.6862827 - 363000 56.212376 1000 0.75283475 5.7019907 - 364000 56.542027 1000 0.7431151 5.7176986 - 365000 56.874325 1000 0.73274509 5.7334066 - 366000 57.208926 1000 0.72261631 5.7491146 - 367000 57.596495 1000 0.71279773 5.7648225 - 368000 58.007863 1000 0.70452113 5.7805305 - 369000 58.346944 1000 0.69777381 5.7962384 - 370000 58.686215 1000 0.69698007 5.8119464 - 371000 59.030366 1000 0.69322062 5.8276544 - 372000 59.368607 1000 0.67728454 5.8433623 - 373000 59.704376 1000 0.67335006 5.8590703 - 374000 60.044772 1000 0.66920493 5.8747783 - 375000 60.382875 1000 0.65614401 5.8904862 - 376000 60.72002 1000 0.65874131 5.9061942 - 377000 61.058554 1000 0.67072465 5.9219022 - 378000 61.400078 1000 0.68118419 5.9376101 - 379000 61.748931 1000 0.68481865 5.9533181 - 380000 62.098203 1000 0.68840839 5.969026 - 381000 62.444961 1000 0.69447162 5.984734 - 382000 62.797286 1000 0.69881397 6.000442 - 383000 63.154921 1000 0.69610171 6.0161499 - 384000 63.508448 1000 0.70059329 6.0318579 - 385000 63.857115 1000 0.71085103 6.0475659 - 386000 64.207915 1000 0.71532684 6.0632738 - 387000 64.561127 1000 0.72968624 6.0789818 - 388000 64.939826 1000 0.74729894 6.0946897 - 389000 65.284635 1000 0.76268063 6.1103977 - 390000 65.631752 1000 0.77170089 6.1261057 - 391000 65.981566 1000 0.77212462 6.1418136 - 392000 66.328406 1000 0.773784 6.1575216 - 393000 66.655905 1000 0.7731096 6.1732296 - 394000 66.993751 1000 0.77245259 6.1889375 - 395000 67.322842 1000 0.76912533 6.2046455 - 396000 67.647532 1000 0.76397972 6.2203535 - 397000 67.977448 1000 0.75736166 6.2360614 - 398000 68.310064 1000 0.75287599 6.2517694 - 399000 68.635966 1000 0.75354368 6.2674773 - 400000 68.963492 1000 0.75582397 6.2831853 -Loop time of 68.9635 on 1 procs for 200000 steps with 1000 atoms - -Performance: 11839.683 tau/day, 2900.084 timesteps/s, 2.900 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.238 | 11.238 | 11.238 | 0.0 | 16.30 -Neigh | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.11 -Comm | 1.5441 | 1.5441 | 1.5441 | 0.0 | 2.24 -Output | 0.0082341 | 0.0082341 | 0.0082341 | 0.0 | 0.01 -Modify | 55.304 | 55.304 | 55.304 | 0.0 | 80.19 -Other | | 0.7909 | | | 1.15 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 278 ave 278 max 278 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5072 ave 5072 max 5072 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5072 -Ave neighs/atom = 5.072 -Neighbor list builds = 166 -Dangerous builds = 0 -Total wall time: 0:01:49 diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.4 b/examples/granregion/log.16Mar23.granregion.mixer.g++.4 deleted file mode 100644 index b601f3f13a..0000000000 --- a/examples/granregion/log.16Mar23.granregion.mixer.g++.4 +++ /dev/null @@ -1,634 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 2 by 2 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.6 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 20, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/multi/newton - stencil: half/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -run 200000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes - Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.069039547 444 -0 0.015707963 - 2000 0.12867095 444 -0 0.031415927 - 3000 0.18791426 444 -0 0.04712389 - 4000 0.24614388 444 -0 0.062831853 - 5000 0.30404486 444 -0 0.078539816 - 6000 0.36105446 444 -0 0.09424778 - 7000 0.41713358 444 -0 0.10995574 - 8000 0.47282802 444 -0 0.12566371 - 9000 0.52742586 444 -0 0.14137167 - 10000 0.58233488 444 -0 0.15707963 - 11000 0.62155506 444 -0 0.1727876 - 12000 0.6605457 444 -0 0.18849556 - 13000 0.69971591 444 -0 0.20420352 - 14000 0.73821845 444 -0 0.21991149 - 15000 0.77860211 444 -0 0.23561945 - 16000 0.8188072 444 -0 0.25132741 - 17000 0.85992964 444 -0 0.26703538 - 18000 0.9008443 444 -0 0.28274334 - 19000 0.94216466 444 -0 0.2984513 - 20000 0.98508697 444 -0 0.31415927 - 21000 1.0241468 444 -0 0.32986723 - 22000 1.0606191 444 -0 0.34557519 - 23000 1.0972735 444 -0 0.36128316 - 24000 1.134726 444 -0 0.37699112 - 25000 1.1723693 444 -0 0.39269908 - 26000 1.211349 444 -0 0.40840704 - 27000 1.250291 444 -0 0.42411501 - 28000 1.2906408 444 -0 0.43982297 - 29000 1.3307315 444 -0 0.45553093 - 30000 1.3704867 444 -0 0.4712389 - 31000 1.4064392 444 -0 0.48694686 - 32000 1.4426955 444 -0 0.50265482 - 33000 1.4789666 444 -0 0.51836279 - 34000 1.5163037 444 -0 0.53407075 - 35000 1.5534135 444 -0 0.54977871 - 36000 1.5907054 444 -0 0.56548668 - 37000 1.6296055 444 -0 0.58119464 - 38000 1.6690167 444 -0 0.5969026 - 39000 1.7082024 444 -0 0.61261057 - 40000 1.7476796 444 -0 0.62831853 - 41000 1.7847465 444 -0 0.64402649 - 42000 1.8216975 444 -0 0.65973446 - 43000 1.8594424 444 -0 0.67544242 - 44000 1.8975401 444 -0 0.69115038 - 45000 1.9361216 444 -0 0.70685835 - 46000 1.9764821 444 -0 0.72256631 - 47000 2.0221252 444 -0 0.73827427 - 48000 2.0635337 444 -0 0.75398224 - 49000 2.104472 444 -0 0.7696902 - 50000 2.1447842 444 -0 0.78539816 - 51000 2.1808558 444 -0 0.80110613 - 52000 2.2180542 444 -0 0.81681409 - 53000 2.2547243 444 -0 0.83252205 - 54000 2.2934546 444 -0 0.84823002 - 55000 2.3321909 444 -0 0.86393798 - 56000 2.3732179 444 -0 0.87964594 - 57000 2.4141133 444 -0 0.89535391 - 58000 2.455667 444 -0 0.91106187 - 59000 2.4983196 444 -0 0.92676983 - 60000 2.5415086 444 -0 0.9424778 - 61000 2.581342 444 -0 0.95818576 - 62000 2.6215029 444 -0 0.97389372 - 63000 2.6633884 444 -0 0.98960169 - 64000 2.7048848 444 -0 1.0053096 - 65000 2.7497607 444 -0 1.0210176 - 66000 2.7952373 444 -0 1.0367256 - 67000 2.8399748 444 -0 1.0524335 - 68000 2.8851806 444 -0 1.0681415 - 69000 2.9303317 444 -0 1.0838495 - 70000 2.9815632 444 -0 1.0995574 - 71000 3.0257986 444 -0 1.1152654 - 72000 3.068788 444 -0 1.1309734 - 73000 3.1130125 444 -0 1.1466813 - 74000 3.1558178 444 -0 1.1623893 - 75000 3.1993327 444 -0 1.1780972 - 76000 3.2444469 444 -0 1.1938052 - 77000 3.2901781 444 -0 1.2095132 - 78000 3.3356302 444 -0 1.2252211 - 79000 3.3814834 444 -0 1.2409291 - 80000 3.4290631 444 -0 1.2566371 - 81000 3.4715671 444 -0 1.272345 - 82000 3.5136342 444 -0 1.288053 - 83000 3.5566281 444 -0 1.303761 - 84000 3.6001405 444 -0 1.3194689 - 85000 3.6709788 888 -0 1.3351769 - 86000 3.7652387 888 -0 1.3508848 - 87000 3.8618109 888 -0 1.3665928 - 88000 3.9546406 888 -0 1.3823008 - 89000 4.0475587 888 -0 1.3980087 - 90000 4.1424919 888 -0 1.4137167 - 91000 4.2114594 888 -0 1.4294247 - 92000 4.2842588 888 -0 1.4451326 - 93000 4.3524161 888 -0 1.4608406 - 94000 4.4204131 888 -0 1.4765485 - 95000 4.4886628 888 -0 1.4922565 - 96000 4.5588224 888 -0 1.5079645 - 97000 4.6304943 888 -0 1.5236724 - 98000 4.7018695 888 -0 1.5393804 - 99000 4.774147 888 -0 1.5550884 - 100000 4.847776 888 -0 1.5707963 - 101000 4.9173562 888 -0 1.5865043 - 102000 4.9886499 888 -0 1.6022123 - 103000 5.0618801 888 -0 1.6179202 - 104000 5.1331411 888 -0 1.6336282 - 105000 5.205209 888 -0 1.6493361 - 106000 5.2795148 888 -0 1.6650441 - 107000 5.3523346 888 -0 1.6807521 - 108000 5.4263886 888 -0 1.69646 - 109000 5.5029416 888 -0 1.712168 - 110000 5.5807033 888 -0 1.727876 - 111000 5.6574852 888 -0 1.7435839 - 112000 5.7320356 888 -0 1.7592919 - 113000 5.8097178 888 -0 1.7749998 - 114000 5.8858974 888 -0 1.7907078 - 115000 5.9636528 888 -0 1.8064158 - 116000 6.0421783 888 -0 1.8221237 - 117000 6.12052 888 -0 1.8378317 - 118000 6.2016349 888 -0 1.8535397 - 119000 6.2834058 888 -0 1.8692476 - 120000 6.3644485 888 -0 1.8849556 - 121000 6.4398727 888 -0 1.9006636 - 122000 6.5152081 888 -0 1.9163715 - 123000 6.5916482 888 -0 1.9320795 - 124000 6.6694407 888 -0 1.9477874 - 125000 6.7474201 888 -0 1.9634954 - 126000 6.8270768 888 -0 1.9792034 - 127000 6.9060885 888 -0 1.9949113 - 128000 6.9847809 888 -0 2.0106193 - 129000 7.0660497 888 -0 2.0263273 - 130000 7.1468939 888 -0 2.0420352 - 131000 7.2275386 888 -0 2.0577432 - 132000 7.3103515 888 -0 2.0734512 - 133000 7.3904073 888 -0 2.0891591 - 134000 7.4711333 888 -0 2.1048671 - 135000 7.5529594 888 -0 2.120575 - 136000 7.6399017 888 -0 2.136283 - 137000 7.7263891 888 -0 2.151991 - 138000 7.815523 888 -0 2.1676989 - 139000 7.9041642 888 -0 2.1834069 - 140000 7.9950145 888 -0 2.1991149 - 141000 8.0776291 888 -0 2.2148228 - 142000 8.1584715 888 -0 2.2305308 - 143000 8.2409653 888 -0 2.2462387 - 144000 8.326064 888 -0 2.2619467 - 145000 8.4107211 888 -0 2.2776547 - 146000 8.4946153 888 -0 2.2933626 - 147000 8.5784663 888 -0 2.3090706 - 148000 8.6648861 888 -0 2.3247786 - 149000 8.7503472 888 -0 2.3404865 - 150000 8.8378801 888 -0 2.3561945 - 151000 8.9221381 888 -0 2.3719025 - 152000 9.0101516 888 -0 2.3876104 - 153000 9.0982387 888 -0 2.4033184 - 154000 9.1851912 888 -0 2.4190263 - 155000 9.2744741 888 -0 2.4347343 - 156000 9.3697509 888 -0 2.4504423 - 157000 9.4640354 888 -0 2.4661502 - 158000 9.5594845 888 -0 2.4818582 - 159000 9.6572972 888 -0 2.4975662 - 160000 9.7543656 888 -0 2.5132741 - 161000 9.8485073 888 -0 2.5289821 - 162000 9.9446493 888 -0 2.54469 - 163000 10.040013 888 -0 2.560398 - 164000 10.137116 888 -0 2.576106 - 165000 10.23506 888 -0 2.5918139 - 166000 10.335537 888 -0 2.6075219 - 167000 10.436607 888 -0 2.6232299 - 168000 10.537429 888 -0 2.6389378 - 169000 10.642458 888 -0 2.6546458 - 170000 10.74705 1000 -0 2.6703538 - 171000 10.857156 1000 -0 2.6860617 - 172000 10.965939 1000 -0 2.7017697 - 173000 11.076233 1000 -0 2.7174776 - 174000 11.184172 1000 -0 2.7331856 - 175000 11.293846 1000 -0 2.7488936 - 176000 11.402493 1000 -0 2.7646015 - 177000 11.513895 1000 -0 2.7803095 - 178000 11.625438 1000 -0 2.7960175 - 179000 11.738308 1000 -0 2.8117254 - 180000 11.854793 1000 -0 2.8274334 - 181000 11.968344 1000 -0 2.8431414 - 182000 12.082268 1000 -0 2.8588493 - 183000 12.196356 1000 -0 2.8745573 - 184000 12.313359 1000 -0 2.8902652 - 185000 12.429559 1000 -0 2.9059732 - 186000 12.545853 1000 -0 2.9216812 - 187000 12.661447 1000 -0 2.9373891 - 188000 12.777355 1000 -0 2.9530971 - 189000 12.894856 1000 -0 2.9688051 - 190000 13.0103 1000 -0 2.984513 - 191000 13.126221 1000 -0 3.000221 - 192000 13.241507 1000 -0 3.0159289 - 193000 13.356198 1000 -0 3.0316369 - 194000 13.468168 1000 -0 3.0473449 - 195000 13.582232 1000 -0 3.0630528 - 196000 13.700446 1000 -0 3.0787608 - 197000 13.816948 1000 -0 3.0944688 - 198000 13.934106 1000 -0 3.1101767 - 199000 14.053497 1000 -0 3.1258847 - 200000 14.171799 1000 -0 3.1415927 -Loop time of 14.1719 on 4 procs for 200000 steps with 1000 atoms - -Performance: 57614.644 tau/day, 14112.479 timesteps/s, 14.112 Matom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.46468 | 0.82686 | 1.2428 | 39.9 | 5.83 -Neigh | 0.010644 | 0.013047 | 0.015567 | 2.0 | 0.09 -Comm | 2.2447 | 2.716 | 3.2525 | 28.2 | 19.16 -Output | 0.0040193 | 0.0057101 | 0.0084742 | 2.2 | 0.04 -Modify | 7.9913 | 8.6193 | 9.394 | 20.9 | 60.82 -Other | | 1.991 | | | 14.05 - -Nlocal: 250 ave 266 max 237 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 294 ave 335 max 253 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 960.25 ave 1454 max 492 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3841 -Ave neighs/atom = 3.841 -Neighbor list builds = 201 -Dangerous builds = 0 -unfix ins -run 200000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.89 | 11.9 Mbytes - Step CPU Atoms KinEng v_theta - 200000 0 1000 1.0060272 3.1415927 - 201000 0.11023112 1000 1.0117513 3.1573006 - 202000 0.22297119 1000 1.0121624 3.1730086 - 203000 0.33090251 1000 1.0099707 3.1887165 - 204000 0.43921623 1000 1.0099624 3.2044245 - 205000 0.54813391 1000 1.009398 3.2201325 - 206000 0.6597641 1000 0.99686298 3.2358404 - 207000 0.76806828 1000 0.96520673 3.2515484 - 208000 0.88217705 1000 0.96521294 3.2672564 - 209000 0.99810181 1000 0.96501099 3.2829643 - 210000 1.1113988 1000 0.96426624 3.2986723 - 211000 1.2252752 1000 0.9564358 3.3143802 - 212000 1.3381064 1000 0.95482019 3.3300882 - 213000 1.4513852 1000 0.9446233 3.3457962 - 214000 1.5630713 1000 0.92461651 3.3615041 - 215000 1.6785702 1000 0.92106646 3.3772121 - 216000 1.7937182 1000 0.92058667 3.3929201 - 217000 1.9092992 1000 0.91797493 3.408628 - 218000 2.0251567 1000 0.91351081 3.424336 - 219000 2.1419482 1000 0.91991749 3.440044 - 220000 2.258391 1000 0.92943198 3.4557519 - 221000 2.3747328 1000 0.93176684 3.4714599 - 222000 2.4930355 1000 0.92625008 3.4871678 - 223000 2.6111794 1000 0.9216243 3.5028758 - 224000 2.729971 1000 0.92332955 3.5185838 - 225000 2.8489286 1000 0.91963985 3.5342917 - 226000 2.97003 1000 0.91913679 3.5499997 - 227000 3.0874646 1000 0.92381436 3.5657077 - 228000 3.2089543 1000 0.93085242 3.5814156 - 229000 3.3281962 1000 0.92872221 3.5971236 - 230000 3.4476271 1000 0.92536664 3.6128316 - 231000 3.5681706 1000 0.92953138 3.6285395 - 232000 3.6911427 1000 0.93937257 3.6442475 - 233000 3.8115833 1000 0.95916002 3.6599554 - 234000 3.9301977 1000 0.96652709 3.6756634 - 235000 4.0481963 1000 0.96753364 3.6913714 - 236000 4.1684171 1000 0.96096249 3.7070793 - 237000 4.2874672 1000 0.97028893 3.7227873 - 238000 4.4072896 1000 0.95323014 3.7384953 - 239000 4.5292898 1000 0.94143454 3.7542032 - 240000 4.6529563 1000 0.9334569 3.7699112 - 241000 4.7701737 1000 0.93340822 3.7856191 - 242000 4.8891772 1000 0.93517762 3.8013271 - 243000 5.0078759 1000 0.92632745 3.8170351 - 244000 5.1260291 1000 0.91858996 3.832743 - 245000 5.2472736 1000 0.90006015 3.848451 - 246000 5.363907 1000 0.8850116 3.864159 - 247000 5.4838317 1000 0.87807775 3.8798669 - 248000 5.6039445 1000 0.85981326 3.8955749 - 249000 5.7262584 1000 0.85764597 3.9112829 - 250000 5.8488174 1000 0.86748856 3.9269908 - 251000 5.9665578 1000 0.85889952 3.9426988 - 252000 6.084021 1000 0.84476495 3.9584067 - 253000 6.203987 1000 0.84094974 3.9741147 - 254000 6.3221073 1000 0.82638568 3.9898227 - 255000 6.441682 1000 0.81449512 4.0055306 - 256000 6.5625653 1000 0.80130582 4.0212386 - 257000 6.6860772 1000 0.79100139 4.0369466 - 258000 6.8117355 1000 0.78531082 4.0526545 - 259000 6.9379959 1000 0.7678277 4.0683625 - 260000 7.0606907 1000 0.74798797 4.0840704 - 261000 7.1846943 1000 0.73902576 4.0997784 - 262000 7.3084818 1000 0.73326104 4.1154864 - 263000 7.4304296 1000 0.7370234 4.1311943 - 264000 7.5536012 1000 0.73817854 4.1469023 - 265000 7.6792395 1000 0.74675482 4.1626103 - 266000 7.8061753 1000 0.7480056 4.1783182 - 267000 7.9331093 1000 0.748671 4.1940262 - 268000 8.0593048 1000 0.74430146 4.2097342 - 269000 8.1888555 1000 0.73246199 4.2254421 - 270000 8.3184687 1000 0.71666285 4.2411501 - 271000 8.4489277 1000 0.69699332 4.256858 - 272000 8.5822473 1000 0.69724726 4.272566 - 273000 8.7148666 1000 0.69752702 4.288274 - 274000 8.8426159 1000 0.69393439 4.3039819 - 275000 8.9746848 1000 0.67961922 4.3196899 - 276000 9.1020134 1000 0.67808365 4.3353979 - 277000 9.232486 1000 0.66241302 4.3511058 - 278000 9.3607588 1000 0.65559661 4.3668138 - 279000 9.4879578 1000 0.64949975 4.3825218 - 280000 9.6142148 1000 0.65351945 4.3982297 - 281000 9.7437802 1000 0.66566267 4.4139377 - 282000 9.87097 1000 0.68284419 4.4296456 - 283000 9.9975944 1000 0.68906456 4.4453536 - 284000 10.124724 1000 0.69474503 4.4610616 - 285000 10.25369 1000 0.71686298 4.4767695 - 286000 10.38212 1000 0.70966561 4.4924775 - 287000 10.513274 1000 0.70173402 4.5081855 - 288000 10.641359 1000 0.69841037 4.5238934 - 289000 10.765608 1000 0.68947449 4.5396014 - 290000 10.893738 1000 0.68391661 4.5553093 - 291000 11.018982 1000 0.69112115 4.5710173 - 292000 11.146639 1000 0.70208247 4.5867253 - 293000 11.269392 1000 0.70044553 4.6024332 - 294000 11.39243 1000 0.69973655 4.6181412 - 295000 11.517741 1000 0.70719661 4.6338492 - 296000 11.643013 1000 0.69961909 4.6495571 - 297000 11.771064 1000 0.7038606 4.6652651 - 298000 11.899855 1000 0.70651383 4.6809731 - 299000 12.024499 1000 0.72028817 4.696681 - 300000 12.151124 1000 0.72141372 4.712389 - 301000 12.278902 1000 0.73011344 4.7280969 - 302000 12.402615 1000 0.74750506 4.7438049 - 303000 12.524021 1000 0.74362139 4.7595129 - 304000 12.645914 1000 0.73643471 4.7752208 - 305000 12.766721 1000 0.73250587 4.7909288 - 306000 12.945373 1000 0.72450933 4.8066368 - 307000 13.084062 1000 0.71650682 4.8223447 - 308000 13.210593 1000 0.71012044 4.8380527 - 309000 13.339536 1000 0.7045498 4.8537606 - 310000 13.477512 1000 0.69904261 4.8694686 - 311000 13.617832 1000 0.69370407 4.8851766 - 312000 13.802532 1000 0.70012261 4.9008845 - 313000 13.9682 1000 0.69796658 4.9165925 - 314000 14.139079 1000 0.70673901 4.9323005 - 315000 14.290205 1000 0.70285296 4.9480084 - 316000 14.414474 1000 0.69917788 4.9637164 - 317000 14.541743 1000 0.69153454 4.9794244 - 318000 14.672817 1000 0.69630312 4.9951323 - 319000 14.800594 1000 0.70732059 5.0108403 - 320000 14.982014 1000 0.71069744 5.0265482 - 321000 15.126459 1000 0.70982909 5.0422562 - 322000 15.264165 1000 0.70514067 5.0579642 - 323000 15.391036 1000 0.70591206 5.0736721 - 324000 15.518096 1000 0.70992653 5.0893801 - 325000 15.644416 1000 0.70605327 5.1050881 - 326000 15.772686 1000 0.70492617 5.120796 - 327000 15.899812 1000 0.69711977 5.136504 - 328000 16.050906 1000 0.68791974 5.152212 - 329000 16.197987 1000 0.68350425 5.1679199 - 330000 16.346901 1000 0.67886559 5.1836279 - 331000 16.511885 1000 0.6838106 5.1993358 - 332000 16.666556 1000 0.68570448 5.2150438 - 333000 16.820557 1000 0.68347768 5.2307518 - 334000 16.972048 1000 0.67352858 5.2464597 - 335000 17.171176 1000 0.67154375 5.2621677 - 336000 17.380218 1000 0.67050288 5.2778757 - 337000 17.561848 1000 0.66093797 5.2935836 - 338000 17.746525 1000 0.65261747 5.3092916 - 339000 17.926411 1000 0.65084314 5.3249995 - 340000 18.105197 1000 0.65003008 5.3407075 - 341000 18.235972 1000 0.65397536 5.3564155 - 342000 18.389741 1000 0.67129271 5.3721234 - 343000 18.604032 1000 0.68934086 5.3878314 - 344000 18.788879 1000 0.71225704 5.4035394 - 345000 18.935273 1000 0.72645711 5.4192473 - 346000 19.136926 1000 0.73153889 5.4349553 - 347000 19.310095 1000 0.74047453 5.4506633 - 348000 19.476545 1000 0.74508084 5.4663712 - 349000 19.599138 1000 0.74030176 5.4820792 - 350000 19.753114 1000 0.72037009 5.4977871 - 351000 19.893497 1000 0.71009934 5.5134951 - 352000 20.020982 1000 0.69475509 5.5292031 - 353000 20.149857 1000 0.68883962 5.544911 - 354000 20.278476 1000 0.68764856 5.560619 - 355000 20.407747 1000 0.6853423 5.576327 - 356000 20.53591 1000 0.69528948 5.5920349 - 357000 20.668654 1000 0.70787069 5.6077429 - 358000 20.802835 1000 0.70110924 5.6234508 - 359000 20.950394 1000 0.69356484 5.6391588 - 360000 21.076061 1000 0.69727901 5.6548668 - 361000 21.224785 1000 0.69878093 5.6705747 - 362000 21.416947 1000 0.70063124 5.6862827 - 363000 21.632619 1000 0.68842038 5.7019907 - 364000 21.836231 1000 0.68478573 5.7176986 - 365000 21.963636 1000 0.68232032 5.7334066 - 366000 22.092926 1000 0.66971225 5.7491146 - 367000 22.219251 1000 0.67006227 5.7648225 - 368000 22.344723 1000 0.6694355 5.7805305 - 369000 22.470654 1000 0.66622377 5.7962384 - 370000 22.59941 1000 0.66501888 5.8119464 - 371000 22.732869 1000 0.66108622 5.8276544 - 372000 22.859824 1000 0.65989005 5.8433623 - 373000 22.989282 1000 0.65277032 5.8590703 - 374000 23.116089 1000 0.64599939 5.8747783 - 375000 23.243733 1000 0.64279675 5.8904862 - 376000 23.371971 1000 0.64321129 5.9061942 - 377000 23.505382 1000 0.65596736 5.9219022 - 378000 23.638755 1000 0.68055295 5.9376101 - 379000 23.770714 1000 0.71147476 5.9533181 - 380000 23.906376 1000 0.7478441 5.969026 - 381000 24.040685 1000 0.76216879 5.984734 - 382000 24.173446 1000 0.78574658 6.000442 - 383000 24.30114 1000 0.80947952 6.0161499 - 384000 24.426872 1000 0.81514681 6.0318579 - 385000 24.555905 1000 0.81469775 6.0475659 - 386000 24.684891 1000 0.80579609 6.0632738 - 387000 24.811946 1000 0.79952446 6.0789818 - 388000 24.940028 1000 0.78668384 6.0946897 - 389000 25.061479 1000 0.78375511 6.1103977 - 390000 25.18315 1000 0.78124583 6.1261057 - 391000 25.303012 1000 0.77072038 6.1418136 - 392000 25.423275 1000 0.75748297 6.1575216 - 393000 25.542996 1000 0.74703682 6.1732296 - 394000 25.661826 1000 0.74135384 6.1889375 - 395000 25.782254 1000 0.73344196 6.2046455 - 396000 25.903156 1000 0.72305463 6.2203535 - 397000 26.026207 1000 0.71221263 6.2360614 - 398000 26.145498 1000 0.70602241 6.2517694 - 399000 26.266146 1000 0.69822375 6.2674773 - 400000 26.387762 1000 0.69567985 6.2831853 -Loop time of 26.3878 on 4 procs for 200000 steps with 1000 atoms - -Performance: 30942.580 tau/day, 7579.263 timesteps/s, 7.579 Matom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6871 | 2.8172 | 3.925 | 64.8 | 10.68 -Neigh | 0.017325 | 0.021917 | 0.026669 | 3.1 | 0.08 -Comm | 4.7404 | 6.0917 | 7.4409 | 54.5 | 23.09 -Output | 0.0043138 | 0.0065642 | 0.0087622 | 1.9 | 0.02 -Modify | 13.258 | 14.716 | 16.132 | 35.6 | 55.77 -Other | | 2.735 | | | 10.36 - -Nlocal: 250 ave 257 max 241 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 387.5 ave 477 max 299 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 1233.5 ave 1523 max 917 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 4934 -Ave neighs/atom = 4.934 -Neighbor list builds = 168 -Dangerous builds = 0 -Total wall time: 0:00:40 diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.1 b/examples/granregion/log.27Jun24.granregion.box.g++.1 new file mode 100644 index 0000000000..63782bb19f --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.box.g++.1 @@ -0,0 +1,482 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 48 every 566 steps, 100 by step 1133 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes + Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 30 0.803783 0.803783 0.39507978 0.0029137134 + 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 + 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 + 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 + 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 + 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 + 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 + 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 + 1000 64 0.496299 0.496299 0.26801572 0.0061169128 + 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 + 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 + 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 + 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 + 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 + 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 + 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 + 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 + 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 + 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 + 2200 100 0.059093045 0.059093045 0.037435193 0.00096610799 + 2300 100 0.03422338 0.03422338 0.025491304 0.00069886052 + 2400 100 0.020558284 0.020558284 0.016163009 0.0017260663 + 2500 100 0.015339709 0.015339709 0.012329236 0.00041308031 + 2600 100 0.012891354 0.012891354 0.009766054 0.00030356722 + 2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051 + 2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767 + 2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388 + 3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599 + 3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771 + 3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014 + 3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317 + 3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05 + 3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522 + 3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05 + 3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05 + 3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05 + 3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05 + 4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06 + 4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05 + 4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06 + 4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06 + 4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05 + 4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05 + 4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05 + 4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05 + 4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05 + 4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05 + 5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05 +Loop time of 0.0497806 on 1 procs for 5000 steps with 100 atoms + +Performance: 43390431.056 tau/day, 100440.813 timesteps/s, 10.044 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0052991 | 0.0052991 | 0.0052991 | 0.0 | 10.64 +Neigh | 0.008529 | 0.008529 | 0.008529 | 0.0 | 17.13 +Comm | 0.00050137 | 0.00050137 | 0.00050137 | 0.0 | 1.01 +Output | 0.00028923 | 0.00028923 | 0.00028923 | 0.0 | 0.58 +Modify | 0.033612 | 0.033612 | 0.033612 | 0.0 | 67.52 +Other | | 0.00155 | | | 3.11 + +Nlocal: 100 ave 100 max 100 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: 164 ave 164 max 164 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 164 +Ave neighs/atom = 1.64 +Neighbor list builds = 281 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96) +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05 + 5100 100 0.54537023 0.54537023 0.30042175 0.0087427352 + 5200 100 0.57210852 0.57210852 0.3192468 0.0098134067 + 5300 100 0.7168108 0.7168108 0.38577893 0.011004584 + 5400 100 0.78895524 0.78895524 0.41889428 0.013555713 + 5500 100 0.87797874 0.87797874 0.45689223 0.01565356 + 5600 100 0.95424379 0.95424379 0.48830429 0.014707858 + 5700 100 1.0046012 1.0046012 0.51054927 0.01469179 + 5800 100 1.0371453 1.0371453 0.5262568 0.015576788 + 5900 100 1.0545743 1.0545743 0.5361173 0.01589889 + 6000 100 1.0932949 1.0932949 0.55402214 0.017484573 + 6100 100 1.1148364 1.1148364 0.56241126 0.01721788 + 6200 100 1.1315267 1.1315267 0.57050887 0.017961246 + 6300 100 1.1506124 1.1506124 0.58009471 0.017159062 + 6400 100 1.1663328 1.1663328 0.5876586 0.017935311 + 6500 100 1.1821086 1.1821086 0.59595161 0.018005315 + 6600 100 1.2039397 1.2039397 0.60567524 0.021604662 + 6700 100 1.2269912 1.2269912 0.61770225 0.018907995 + 6800 100 1.2447035 1.2447035 0.6257652 0.020537656 + 6900 100 1.2625323 1.2625323 0.63486698 0.020106131 + 7000 100 1.2617127 1.2617127 0.63318163 0.019670429 + 7100 100 1.260715 1.260715 0.63311254 0.01981063 + 7200 100 1.2790404 1.2790404 0.64079 0.02021891 + 7300 100 1.2760228 1.2760228 0.6395331 0.021749943 + 7400 100 1.2799657 1.2799657 0.64139079 0.020472918 + 7500 100 1.2846472 1.2846472 0.64343078 0.02061003 + 7600 100 1.2883963 1.2883963 0.64491863 0.020748893 + 7700 100 1.2926891 1.2926891 0.6468454 0.02059959 + 7800 100 1.3033563 1.3033563 0.65126208 0.021822102 + 7900 100 1.3025795 1.3025795 0.65069464 0.021213858 + 8000 100 1.3052548 1.3052548 0.65209881 0.021398728 + 8100 100 1.3069801 1.3069801 0.6530457 0.021245966 + 8200 100 1.3092011 1.3092011 0.65438349 0.02122166 + 8300 100 1.3101277 1.3101277 0.65518546 0.021329292 + 8400 100 1.3117013 1.3117013 0.65550345 0.021460379 + 8500 100 1.3144455 1.3144455 0.65685825 0.021604641 + 8600 100 1.3164134 1.3164134 0.65789495 0.021563159 + 8700 100 1.3186879 1.3186879 0.6591421 0.021754259 + 8800 100 1.3216911 1.3216911 0.66041154 0.022161545 + 8900 100 1.3207611 1.3207611 0.65988391 0.021812278 + 9000 100 1.3213163 1.3213163 0.66021107 0.021890934 + 9100 100 1.3224957 1.3224957 0.66088572 0.021825725 + 9200 100 1.3240758 1.3240758 0.66183609 0.021785081 + 9300 100 1.3254189 1.3254189 0.66280087 0.021665121 + 9400 100 1.3325923 1.3325923 0.66627599 0.021935299 + 9500 100 1.3403779 1.3403779 0.66969078 0.022258389 + 9600 100 1.3360821 1.3360821 0.66729084 0.022125375 + 9700 100 1.3364048 1.3364048 0.66733374 0.022084635 + 9800 100 1.3348391 1.3348391 0.66653654 0.021957941 + 9900 100 1.3340902 1.3340902 0.66619851 0.022132442 + 10000 100 1.3341233 1.3341233 0.66625291 0.02242346 +Loop time of 0.170031 on 1 procs for 5000 steps with 100 atoms + +Performance: 12703591.746 tau/day, 29406.462 timesteps/s, 2.941 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.02428 | 0.02428 | 0.02428 | 0.0 | 14.28 +Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 11.86 +Comm | 0.00063308 | 0.00063308 | 0.00063308 | 0.0 | 0.37 +Output | 0.00026926 | 0.00026926 | 0.00026926 | 0.0 | 0.16 +Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 72.31 +Other | | 0.001744 | | | 1.03 + +Nlocal: 100 ave 100 max 100 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: 186 ave 186 max 186 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 186 +Ave neighs/atom = 1.86 +Neighbor list builds = 626 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 10000 100 1.3341233 1.3341233 0.66625291 0.022389629 + 10100 100 0.29934208 0.29934208 0.17559716 0.0080511663 + 10200 100 0.15937333 0.15937333 0.10361049 0.0052770441 + 10300 100 0.083457844 0.083457844 0.067443759 0.0019700613 + 10400 100 0.065692832 0.065692832 0.055653291 0.0018339668 + 10500 100 0.052804438 0.052804438 0.045281034 0.0016027455 + 10600 100 0.04328663 0.04328663 0.037333736 0.0010520803 + 10700 100 0.034758594 0.034758594 0.030913039 0.00098209982 + 10800 100 0.031059386 0.031059386 0.027743119 0.00043771073 + 10900 100 0.025257043 0.025257043 0.023417455 0.00057319686 + 11000 100 0.020661736 0.020661736 0.019736355 0.00027957807 + 11100 100 0.017347891 0.017347891 0.017523904 0.00033806442 + 11200 100 0.013838843 0.013838843 0.013891648 0.0004814668 + 11300 100 0.010848849 0.010848849 0.011429994 0.00017218727 + 11400 100 0.0087243303 0.0087243303 0.0089442702 0.00075858277 + 11500 100 0.0073404505 0.0073404505 0.0074359014 0.00016419055 + 11600 100 0.005593778 0.005593778 0.0059169171 0.00067508582 + 11700 100 0.0051164194 0.0051164194 0.0053270943 8.4490639e-05 + 11800 100 0.00441161 0.00441161 0.0046984183 8.1750645e-05 + 11900 100 0.0040823871 0.0040823871 0.0044273607 0.00057274663 + 12000 100 0.0036457853 0.0036457853 0.0041171254 6.4466313e-05 + 12100 100 0.0034927566 0.0034927566 0.0039732335 0.00010435211 + 12200 100 0.0034030997 0.0034030997 0.0038913895 7.5846038e-05 + 12300 100 0.0032970662 0.0032970662 0.0036879396 8.4270392e-05 + 12400 100 0.0031107627 0.0031107627 0.0034222463 0.00010403492 + 12500 100 0.0029402407 0.0029402407 0.0033029532 3.6385479e-05 + 12600 100 0.0027926657 0.0027926657 0.0031897566 4.143403e-05 + 12700 100 0.0026584426 0.0026584426 0.0030863436 0.00017608636 + 12800 100 0.0020593472 0.0020593472 0.0024174548 2.5484422e-05 + 12900 100 0.0019445876 0.0019445876 0.0023331214 1.3291393e-05 + 13000 100 0.0019356798 0.0019356798 0.0023208275 3.7775631e-05 + 13100 100 0.001917674 0.001917674 0.0023067328 2.3731216e-05 + 13200 100 0.0018402122 0.0018402122 0.0022290175 2.3227838e-05 + 13300 100 0.0017947406 0.0017947406 0.0021839926 5.68555e-05 + 13400 100 0.0016930751 0.0016930751 0.0020981569 3.762312e-05 + 13500 100 0.0016591044 0.0016591044 0.0020636607 2.0531417e-05 + 13600 100 0.0015170608 0.0015170608 0.0019236349 2.87871e-05 + 13700 100 0.0014040099 0.0014040099 0.0017412115 3.7091497e-05 + 13800 100 0.0013892837 0.0013892837 0.0017134626 1.7192386e-05 + 13900 100 0.0013189709 0.0013189709 0.0016364794 0.00022920131 + 14000 100 0.0012610766 0.0012610766 0.0015926858 1.5605822e-05 + 14100 100 0.0010746324 0.0010746324 0.0014018754 1.8598362e-05 + 14200 100 0.0010259837 0.0010259837 0.0013546872 1.7918726e-05 + 14300 100 0.0008919653 0.0008919653 0.0011534101 0.00015490093 + 14400 100 0.00087001531 0.00087001531 0.0011016258 1.0766439e-05 + 14500 100 0.00083846397 0.00083846397 0.0010767041 1.0375992e-05 + 14600 100 0.0008155908 0.0008155908 0.00105642 1.2582086e-05 + 14700 100 0.00080868405 0.00080868405 0.00104978 7.027334e-05 + 14800 100 0.00073613153 0.00073613153 0.00098179118 3.236684e-05 + 14900 100 0.00071371931 0.00071371931 0.00095309072 8.6245124e-06 + 15000 100 0.00070031746 0.00070031746 0.0009423403 2.4693888e-05 +Loop time of 0.0531531 on 1 procs for 5000 steps with 100 atoms + +Performance: 40637346.357 tau/day, 94067.931 timesteps/s, 9.407 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0049693 | 0.0049693 | 0.0049693 | 0.0 | 9.35 +Neigh | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 6.31 +Comm | 0.00045859 | 0.00045859 | 0.00045859 | 0.0 | 0.86 +Output | 0.00031163 | 0.00031163 | 0.00031163 | 0.0 | 0.59 +Modify | 0.042417 | 0.042417 | 0.042417 | 0.0 | 79.80 +Other | | 0.001644 | | | 3.09 + +Nlocal: 100 ave 100 max 100 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: 157 ave 157 max 157 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 157 +Ave neighs/atom = 1.57 +Neighbor list builds = 101 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 15000 100 0.00070031746 0.00070031746 0.0009423403 2.4820402e-05 + 15100 100 1.0378931 1.0378931 0.67940294 0.014665698 + 15200 100 1.0517533 1.0517533 0.69115597 0.01309217 + 15300 100 1.1062671 1.1062671 0.73515555 0.015692859 + 15400 100 1.385963 1.385963 0.89710836 0.022187064 + 15500 100 1.5008849 1.5008849 0.94689573 0.030001316 + 15600 100 1.6919387 1.6919387 1.0471028 0.026806301 + 15700 100 1.8311512 1.8311512 1.1071134 0.024492529 + 15800 100 1.8517819 1.8517819 1.1216762 0.028629961 + 15900 100 1.8895616 1.8895616 1.1177621 0.028934483 + 16000 100 2.0691195 2.0691195 1.1848851 0.032794489 + 16100 100 2.2520282 2.2520282 1.26292 0.030167679 + 16200 100 2.2879859 2.2879859 1.2866695 0.02974115 + 16300 100 2.3679798 2.3679798 1.3150501 0.032771704 + 16400 100 2.3846251 2.3846251 1.3122933 0.029948284 + 16500 100 2.528765 2.528765 1.3886857 0.032511301 + 16600 100 2.5465734 2.5465734 1.4009546 0.033614459 + 16700 100 2.6883939 2.6883939 1.457327 0.039494183 + 16800 100 2.8655546 2.8655546 1.5468292 0.036099395 + 16900 100 2.8919695 2.8919695 1.5768619 0.037384016 + 17000 100 3.0433407 3.0433407 1.6445056 0.037344364 + 17100 100 3.2283804 3.2283804 1.7335616 0.041395151 + 17200 100 3.3098823 3.3098823 1.7794605 0.04616548 + 17300 100 3.3890828 3.3890828 1.8289994 0.050512368 + 17400 100 3.278912 3.278912 1.7770308 0.04270684 + 17500 100 3.3373113 3.3373113 1.7927421 0.056764855 + 17600 100 3.3264731 3.3264731 1.8066541 0.045863538 + 17700 100 3.0707481 3.0707481 1.6881602 0.047285321 + 17800 100 3.0911023 3.0911023 1.7142589 0.040005715 + 17900 100 3.1368 3.1368 1.7314207 0.043475979 + 18000 100 3.1705064 3.1705064 1.7503598 0.042272578 + 18100 100 3.2348301 3.2348301 1.7599183 0.042974559 + 18200 100 3.4676237 3.4676237 1.8675014 0.051937094 + 18300 100 3.460493 3.460493 1.8710624 0.04615202 + 18400 100 3.4132328 3.4132328 1.8379148 0.048316249 + 18500 100 3.6046 3.6046 1.936101 0.046093227 + 18600 100 3.6898847 3.6898847 1.985425 0.048623681 + 18700 100 3.8073645 3.8073645 2.0517694 0.051139644 + 18800 100 3.9453683 3.9453683 2.121645 0.053091211 + 18900 100 3.891796 3.891796 2.1038949 0.047975378 + 19000 100 3.9805517 3.9805517 2.143216 0.052740909 + 19100 100 3.8032187 3.8032187 2.0535533 0.060896481 + 19200 100 3.8956813 3.8956813 2.1023053 0.055995941 + 19300 100 3.8441465 3.8441465 2.0783298 0.055586425 + 19400 100 3.6983054 3.6983054 1.9993476 0.051487825 + 19500 100 3.9082901 3.9082901 2.110386 0.055361137 + 19600 100 3.8183806 3.8183806 2.0521248 0.054637936 + 19700 100 3.9479599 3.9479599 2.123487 0.05654763 + 19800 100 3.7900356 3.7900356 2.0309629 0.055030689 + 19900 100 3.8526352 3.8526352 2.079537 0.052237722 + 20000 100 3.7004965 3.7004965 2.0054313 0.052260073 +Loop time of 0.141466 on 1 procs for 5000 steps with 100 atoms + +Performance: 15268708.811 tau/day, 35344.233 timesteps/s, 3.534 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0092801 | 0.0092801 | 0.0092801 | 0.0 | 6.56 +Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 21.74 +Comm | 0.00076276 | 0.00076276 | 0.00076276 | 0.0 | 0.54 +Output | 0.00026657 | 0.00026657 | 0.00026657 | 0.0 | 0.19 +Modify | 0.098434 | 0.098434 | 0.098434 | 0.0 | 69.58 +Other | | 0.001973 | | | 1.39 + +Nlocal: 100 ave 100 max 100 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: 144 ave 144 max 144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 144 +Ave neighs/atom = 1.44 +Neighbor list builds = 906 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 20000 100 3.7004965 3.7004965 2.0054313 0.051978523 + 20100 100 1.0456682 1.0456682 0.65203589 0.01426764 + 20200 100 0.92132571 0.92132571 0.56692143 0.016160496 + 20300 100 0.9080139 0.9080139 0.54653258 0.011333456 + 20400 100 0.95504442 0.95504442 0.56626124 0.011989567 + 20500 100 0.85373295 0.85373295 0.5162143 0.011906206 + 20600 100 1.0224737 1.0224737 0.59801919 0.012676175 + 20700 100 0.98041767 0.98041767 0.57722359 0.015534239 + 20800 100 0.94580127 0.94580127 0.54452681 0.014648617 + 20900 100 0.92685337 0.92685337 0.52998999 0.012221026 + 21000 100 0.67355263 0.67355263 0.38349088 0.0096954349 + 21100 100 0.30344447 0.30344447 0.20123228 0.0065577613 + 21200 100 0.16818819 0.16818819 0.12097279 0.0042401405 + 21300 100 0.10742131 0.10742131 0.082910182 0.0032814832 + 21400 100 0.096764554 0.096764554 0.071534839 0.0029435039 + 21500 100 0.046970465 0.046970465 0.04129138 0.0017468115 + 21600 100 0.032766377 0.032766377 0.026265793 0.0016491276 + 21700 100 0.022152668 0.022152668 0.019394268 0.00050552315 + 21800 100 0.020778 0.020778 0.017776111 0.00098557239 + 21900 100 0.020778283 0.020778283 0.017641295 0.00074778783 + 22000 100 0.01698488 0.01698488 0.01429695 0.0005628648 + 22100 100 0.01418614 0.01418614 0.012102299 0.00051794337 + 22200 100 0.013346276 0.013346276 0.011394805 0.00032236098 + 22300 100 0.0079928433 0.0079928433 0.0077723623 0.00022112873 + 22400 100 0.0076254375 0.0076254375 0.0073027877 0.00031949798 + 22500 100 0.0069692597 0.0069692597 0.0069664447 0.00021312177 + 22600 100 0.006390305 0.006390305 0.0064208682 0.00041289648 + 22700 100 0.0056975941 0.0056975941 0.0057521988 0.00030399038 + 22800 100 0.0044357329 0.0044357329 0.0045549598 0.00017846882 + 22900 100 0.0036644546 0.0036644546 0.0038064043 0.00023078463 + 23000 100 0.002829538 0.002829538 0.0032135364 0.00022739562 + 23100 100 0.0027443908 0.0027443908 0.0030949164 0.00020554818 + 23200 100 0.0026840272 0.0026840272 0.00304758 0.00016936931 + 23300 100 0.0024070816 0.0024070816 0.0027285777 0.00016201789 + 23400 100 0.0021175586 0.0021175586 0.0023871632 0.00029731473 + 23500 100 0.0020591834 0.0020591834 0.0022740401 0.00015989214 + 23600 100 0.0020569788 0.0020569788 0.0022646534 0.00015753267 + 23700 100 0.0019823585 0.0019823585 0.0021969033 0.00015346211 + 23800 100 0.0021461846 0.0021461846 0.0022696006 0.00025075823 + 23900 100 0.001964677 0.001964677 0.0021583248 0.00014863082 + 24000 100 0.0019474488 0.0019474488 0.0021316684 0.00013004574 + 24100 100 0.0024970295 0.0024970295 0.0023832844 9.8929573e-05 + 24200 100 0.0017561148 0.0017561148 0.0019839926 7.1132622e-05 + 24300 100 0.0016986298 0.0016986298 0.001930582 7.1465912e-05 + 24400 100 0.001571577 0.001571577 0.0018168131 0.00015652173 + 24500 100 0.0015605078 0.0015605078 0.001789223 6.9843415e-05 + 24600 100 0.0018490208 0.0018490208 0.0019049916 5.2092258e-05 + 24700 100 0.0014134222 0.0014134222 0.0016814396 4.4173713e-05 + 24800 100 0.0013062268 0.0013062268 0.001520288 3.6497646e-05 + 24900 100 0.0012718438 0.0012718438 0.0014563564 3.8597512e-05 + 25000 100 0.0012686432 0.0012686432 0.0014211643 4.791856e-05 +Loop time of 0.0562653 on 1 procs for 5000 steps with 100 atoms + +Performance: 38389540.983 tau/day, 88864.678 timesteps/s, 8.886 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0068337 | 0.0068337 | 0.0068337 | 0.0 | 12.15 +Neigh | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 15.57 +Comm | 0.00052045 | 0.00052045 | 0.00052045 | 0.0 | 0.92 +Output | 0.00029698 | 0.00029698 | 0.00029698 | 0.0 | 0.53 +Modify | 0.038112 | 0.038112 | 0.038112 | 0.0 | 67.74 +Other | | 0.001742 | | | 3.10 + +Nlocal: 100 ave 100 max 100 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: 150 ave 150 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 150 +Ave neighs/atom = 1.5 +Neighbor list builds = 267 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.4 b/examples/granregion/log.27Jun24.granregion.box.g++.4 new file mode 100644 index 0000000000..819ce04248 --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.box.g++.4 @@ -0,0 +1,482 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 2 by 2 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 48 every 566 steps, 100 by step 1133 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes + Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 30 0.803783 0.803783 0.39507978 0.0029137134 + 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 + 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 + 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 + 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 + 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 + 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 + 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 + 1000 64 0.496299 0.496299 0.26801572 0.0061169128 + 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 + 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 + 1400 99 0.35615284 0.35615284 0.19785725 0.0046170774 + 1500 99 0.31486691 0.31486691 0.17429054 0.0064903404 + 1600 99 0.26369 0.26369 0.15095263 0.0045226821 + 1700 100 0.19259352 0.19259352 0.11308184 0.0073603886 + 1800 100 0.1372448 0.1372448 0.083273652 0.0058163062 + 1900 100 0.077253038 0.077253038 0.053166156 0.0017440856 + 2000 100 0.065472093 0.065472093 0.04375349 0.0018416047 + 2100 100 0.057213469 0.057213469 0.037773954 0.001226231 + 2200 100 0.058857437 0.058857437 0.0372655 0.00090812381 + 2300 100 0.035066108 0.035066108 0.025934054 0.00072114554 + 2400 100 0.021272125 0.021272125 0.016635107 0.0018506654 + 2500 100 0.015530432 0.015530432 0.012533546 0.0013883971 + 2600 100 0.012603946 0.012603946 0.0096981459 0.00038648118 + 2700 100 0.0097347475 0.0097347475 0.0076016624 0.00057313888 + 2800 100 0.0067081771 0.0067081771 0.0056944431 0.00085080075 + 2900 100 0.0089177981 0.0089177981 0.0065036822 0.00028986539 + 3000 100 0.0057840287 0.0057840287 0.0044989265 0.00016111737 + 3100 100 0.0038909621 0.0038909621 0.0031511938 0.0001708892 + 3200 100 0.0029043214 0.0029043214 0.0025807767 9.2473673e-05 + 3300 100 0.0022769336 0.0022769336 0.0021487157 0.00022312666 + 3400 100 0.0015571397 0.0015571397 0.0016669068 0.0003381372 + 3500 100 0.0015978184 0.0015978184 0.001707772 4.9930818e-05 + 3600 100 0.0023358916 0.0023358916 0.0020709426 9.7687609e-05 + 3700 100 0.0011186736 0.0011186736 0.0012146914 9.3338234e-05 + 3800 100 0.0011657036 0.0011657036 0.0012313764 3.1931251e-05 + 3900 100 0.0014998387 0.0014998387 0.0014015491 2.4226798e-05 + 4000 100 0.0010858335 0.0010858335 0.0010623286 1.6359241e-05 + 4100 100 0.0010464314 0.0010464314 0.0010123557 1.2949588e-05 + 4200 100 0.0010022428 0.0010022428 0.00097338971 1.2402332e-05 + 4300 100 0.00080622372 0.00080622372 0.00084329652 0.00033857037 + 4400 100 0.00073613921 0.00073613921 0.00078373608 1.0103949e-05 + 4500 100 0.00071402196 0.00071402196 0.00076658004 8.8360218e-06 + 4600 100 0.00064851765 0.00064851765 0.00071533461 1.0736438e-05 + 4700 100 0.00061146699 0.00061146699 0.00068274687 4.1341755e-06 + 4800 100 0.00059511472 0.00059511472 0.0006625527 7.3645447e-06 + 4900 100 0.00057700347 0.00057700347 0.0006468562 1.5411897e-05 + 5000 100 0.00056205001 0.00056205001 0.00063592505 7.8813845e-06 +Loop time of 0.0666388 on 4 procs for 5000 steps with 100 atoms + +Performance: 32413524.665 tau/day, 75031.307 timesteps/s, 7.503 Matom-step/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001133 | 0.0024206 | 0.0039594 | 2.6 | 3.63 +Neigh | 0.0040192 | 0.0046633 | 0.0052296 | 0.8 | 7.00 +Comm | 0.015155 | 0.021785 | 0.029291 | 4.1 | 32.69 +Output | 0.0012323 | 0.0014638 | 0.0016021 | 0.4 | 2.20 +Modify | 0.0026785 | 0.011483 | 0.021199 | 8.2 | 17.23 +Other | | 0.02482 | | | 37.25 + +Nlocal: 25 ave 53 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 4 ave 8 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 40.5 ave 92 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 162 +Ave neighs/atom = 1.62 +Neighbor list builds = 288 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96) +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 5000 100 0.00056205001 0.00056205001 0.00063592505 7.871665e-06 + 5100 100 0.59585977 0.59585977 0.32464933 0.0141718 + 5200 100 0.67306764 0.67306764 0.35872096 0.013373672 + 5300 100 0.76065187 0.76065187 0.39925025 0.011460301 + 5400 100 0.87984446 0.87984446 0.45261417 0.013937042 + 5500 100 0.95548319 0.95548319 0.48706892 0.013601658 + 5600 100 0.9993278 0.9993278 0.50830306 0.015663766 + 5700 100 1.0449415 1.0449415 0.52967249 0.016797841 + 5800 100 1.0767598 1.0767598 0.54508699 0.016128855 + 5900 100 1.118688 1.118688 0.56530849 0.016830117 + 6000 100 1.1535698 1.1535698 0.58290663 0.01715335 + 6100 100 1.1753828 1.1753828 0.59419088 0.019273207 + 6200 100 1.1994171 1.1994171 0.60433264 0.018391566 + 6300 100 1.2244707 1.2244707 0.61626199 0.018842556 + 6400 100 1.2507994 1.2507994 0.62829386 0.019538413 + 6500 100 1.2684644 1.2684644 0.63747702 0.020794729 + 6600 100 1.2704726 1.2704726 0.63929889 0.020253985 + 6700 100 1.2737302 1.2737302 0.63970688 0.020858602 + 6800 100 1.287922 1.287922 0.64460894 0.021589773 + 6900 100 1.3028782 1.3028782 0.65197802 0.02135295 + 7000 100 1.306633 1.306633 0.65371741 0.021291182 + 7100 100 1.3161393 1.3161393 0.65785404 0.022554896 + 7200 100 1.3228158 1.3228158 0.6609031 0.021811977 + 7300 100 1.3245632 1.3245632 0.66161966 0.02206776 + 7400 100 1.3266822 1.3266822 0.662738 0.022070761 + 7500 100 1.3265138 1.3265138 0.6624472 0.021944768 + 7600 100 1.3286802 1.3286802 0.66338775 0.0219393 + 7700 100 1.332829 1.332829 0.66547051 0.022142398 + 7800 100 1.3323535 1.3323535 0.66534513 0.022787777 + 7900 100 1.3372424 1.3372424 0.66777556 0.02192759 + 8000 100 1.3396201 1.3396201 0.66910123 0.022439596 + 8100 100 1.3422271 1.3422271 0.67060566 0.023784952 + 8200 100 1.3468062 1.3468062 0.6728991 0.02243345 + 8300 100 1.3439408 1.3439408 0.6717529 0.022312339 + 8400 100 1.3484134 1.3484134 0.67346027 0.022770922 + 8500 100 1.3490032 1.3490032 0.67378177 0.022427863 + 8600 100 1.349789 1.349789 0.67398897 0.022494049 + 8700 100 1.3513512 1.3513512 0.67475613 0.022413559 + 8800 100 1.3535168 1.3535168 0.67589784 0.022356566 + 8900 100 1.3505765 1.3505765 0.67442168 0.022240615 + 9000 100 1.3499918 1.3499918 0.67419831 0.02226049 + 9100 100 1.3518103 1.3518103 0.67489482 0.022399038 + 9200 100 1.3526275 1.3526275 0.67529852 0.022395079 + 9300 100 1.353741 1.353741 0.67585205 0.022471008 + 9400 100 1.3538758 1.3538758 0.67589523 0.022461734 + 9500 100 1.3537199 1.3537199 0.67586527 0.022370169 + 9600 100 1.3539788 1.3539788 0.67602899 0.022400771 + 9700 100 1.3544874 1.3544874 0.67619552 0.022648464 + 9800 100 1.3555422 1.3555422 0.67666186 0.022367319 + 9900 100 1.3560106 1.3560106 0.6768751 0.02236585 + 10000 100 1.3563578 1.3563578 0.6770434 0.022359307 +Loop time of 0.117825 on 4 procs for 5000 steps with 100 atoms + +Performance: 18332213.198 tau/day, 42435.679 timesteps/s, 4.244 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00088578 | 0.0090104 | 0.017735 | 8.5 | 7.65 +Neigh | 0.0078603 | 0.0087927 | 0.0097327 | 1.0 | 7.46 +Comm | 0.006411 | 0.013582 | 0.022547 | 6.1 | 11.53 +Output | 0.0011273 | 0.0015902 | 0.0019777 | 1.0 | 1.35 +Modify | 0.0095221 | 0.034125 | 0.058989 | 13.2 | 28.96 +Other | | 0.05073 | | | 43.05 + +Nlocal: 25 ave 52 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 3 ave 6 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 48.25 ave 109 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 193 +Ave neighs/atom = 1.93 +Neighbor list builds = 626 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 10000 100 1.3563578 1.3563578 0.6770434 0.022433108 + 10100 100 0.32881547 0.32881547 0.18968913 0.0063460187 + 10200 100 0.19880113 0.19880113 0.12812646 0.0074601538 + 10300 100 0.12614062 0.12614062 0.090121373 0.0028337336 + 10400 100 0.088358363 0.088358363 0.067236815 0.0020269846 + 10500 100 0.071199344 0.071199344 0.055567135 0.0016191769 + 10600 100 0.053909616 0.053909616 0.042301996 0.00098643468 + 10700 100 0.039560745 0.039560745 0.032482256 0.00089240864 + 10800 100 0.032130432 0.032130432 0.02705329 0.00058669881 + 10900 100 0.02462494 0.02462494 0.021121496 0.0017376127 + 11000 100 0.020941068 0.020941068 0.017866781 0.00031112553 + 11100 100 0.016775675 0.016775675 0.014620214 0.00026856842 + 11200 100 0.015005732 0.015005732 0.012803923 0.00067036626 + 11300 100 0.012099209 0.012099209 0.010308221 0.00032666902 + 11400 100 0.010559421 0.010559421 0.0090243729 0.00013645685 + 11500 100 0.0093738615 0.0093738615 0.0080176514 0.00098541099 + 11600 100 0.0081900702 0.0081900702 0.0070256953 0.00025935992 + 11700 100 0.0068100165 0.0068100165 0.0058703223 0.00014866816 + 11800 100 0.0060475708 0.0060475708 0.0052518105 0.00017895168 + 11900 100 0.0055607485 0.0055607485 0.0047184164 0.00011358846 + 12000 100 0.0053149064 0.0053149064 0.0045168418 0.00015222428 + 12100 100 0.0050909525 0.0050909525 0.0043196952 6.3000537e-05 + 12200 100 0.0041810842 0.0041810842 0.0036835522 4.6423956e-05 + 12300 100 0.0034305227 0.0034305227 0.0031222649 0.00020251115 + 12400 100 0.0031763077 0.0031763077 0.0028956456 0.00030307787 + 12500 100 0.0027440829 0.0027440829 0.0025087304 0.00010418607 + 12600 100 0.0024581964 0.0024581964 0.0022200229 3.042018e-05 + 12700 100 0.002259527 0.002259527 0.0020708869 4.192368e-05 + 12800 100 0.0019143448 0.0019143448 0.0018088032 4.6200439e-05 + 12900 100 0.0017935964 0.0017935964 0.0017028317 2.2195756e-05 + 13000 100 0.0017286429 0.0017286429 0.0016396753 2.3108871e-05 + 13100 100 0.0017055291 0.0017055291 0.0016122058 2.2444611e-05 + 13200 100 0.0016539275 0.0016539275 0.0015570166 2.0467353e-05 + 13300 100 0.0015777788 0.0015777788 0.0014852505 1.9525012e-05 + 13400 100 0.0015372199 0.0015372199 0.0014497102 2.3203566e-05 + 13500 100 0.0015066638 0.0015066638 0.0014097203 1.8644964e-05 + 13600 100 0.0012290618 0.0012290618 0.0012056216 1.3235643e-05 + 13700 100 0.0011781948 0.0011781948 0.0011685226 3.4312262e-05 + 13800 100 0.0011530136 0.0011530136 0.0011433171 2.8832126e-05 + 13900 100 0.0011085224 0.0011085224 0.0011052764 1.444139e-05 + 14000 100 0.0010656788 0.0010656788 0.0010702461 1.3187775e-05 + 14100 100 0.001029277 0.001029277 0.0010469537 1.2837267e-05 + 14200 100 0.0009750904 0.0009750904 0.0009915384 1.209089e-05 + 14300 100 0.00094893337 0.00094893337 0.00096909301 1.1743051e-05 + 14400 100 0.00087708427 0.00087708427 0.00087575318 1.9027338e-05 + 14500 100 0.00086229913 0.00086229913 0.0008643568 1.0670952e-05 + 14600 100 0.00084206808 0.00084206808 0.0008268172 3.2391722e-05 + 14700 100 0.00077682873 0.00077682873 0.00077186085 9.6132555e-06 + 14800 100 0.00074736908 0.00074736908 0.00074958372 9.2486924e-06 + 14900 100 0.00074456847 0.00074456847 0.00074779946 9.2140349e-06 + 15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06 +Loop time of 0.0608167 on 4 procs for 5000 steps with 100 atoms + +Performance: 35516589.034 tau/day, 82214.326 timesteps/s, 8.221 Matom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00059197 | 0.0022122 | 0.0043047 | 3.5 | 3.64 +Neigh | 0.00087477 | 0.0012077 | 0.001588 | 1.0 | 1.99 +Comm | 0.0017826 | 0.010005 | 0.018966 | 8.1 | 16.45 +Output | 0.0010587 | 0.0013365 | 0.0015183 | 0.5 | 2.20 +Modify | 0.00046958 | 0.012924 | 0.027298 | 11.0 | 21.25 +Other | | 0.03313 | | | 54.48 + +Nlocal: 25 ave 53 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 3.75 ave 8 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 39.25 ave 82 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 157 +Ave neighs/atom = 1.57 +Neighbor list builds = 100 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06 + 15100 100 1.1048281 1.1048281 0.7023727 0.018379275 + 15200 100 1.2022249 1.2022249 0.77748962 0.015662439 + 15300 100 1.2561351 1.2561351 0.82563065 0.01835048 + 15400 100 1.4372446 1.4372446 0.92907923 0.02087065 + 15500 100 1.6414713 1.6414713 1.0284489 0.025654324 + 15600 100 1.7844655 1.7844655 1.0861866 0.025170346 + 15700 100 2.034248 2.034248 1.2017171 0.040341642 + 15800 100 2.1253699 2.1253699 1.2228657 0.029297194 + 15900 100 2.1940232 2.1940232 1.2470589 0.033866758 + 16000 100 2.2624419 2.2624419 1.2828225 0.030063645 + 16100 100 2.3208536 2.3208536 1.3118956 0.0323489 + 16200 100 2.3564971 2.3564971 1.3261173 0.032882494 + 16300 100 2.3956066 2.3956066 1.3260307 0.03292972 + 16400 100 2.5025831 2.5025831 1.3817693 0.031132988 + 16500 100 2.5947914 2.5947914 1.4152657 0.036126782 + 16600 100 2.7688769 2.7688769 1.4975686 0.037497127 + 16700 100 2.812503 2.812503 1.5216659 0.039316167 + 16800 100 2.8977424 2.8977424 1.5599254 0.039996029 + 16900 100 3.045802 3.045802 1.6332888 0.041406156 + 17000 100 3.2195366 3.2195366 1.7247171 0.040023634 + 17100 100 3.2597294 3.2597294 1.7527958 0.04828292 + 17200 100 3.293587 3.293587 1.7693254 0.044001441 + 17300 100 3.1861836 3.1861836 1.7142076 0.049158822 + 17400 100 3.4593561 3.4593561 1.8426619 0.053469673 + 17500 100 3.3813767 3.3813767 1.8079958 0.058776299 + 17600 100 3.5834203 3.5834203 1.9094759 0.053256842 + 17700 100 3.2243306 3.2243306 1.7425111 0.064354789 + 17800 100 3.358228 3.358228 1.8202932 0.046798524 + 17900 100 3.2257908 3.2257908 1.7678964 0.043655204 + 18000 100 3.237732 3.237732 1.7598181 0.050850672 + 18100 100 3.2042441 3.2042441 1.751979 0.045582006 + 18200 100 3.1562775 3.1562775 1.7336068 0.042210739 + 18300 100 3.2630507 3.2630507 1.7925333 0.046412778 + 18400 100 3.4150588 3.4150588 1.8668408 0.044386435 + 18500 100 3.4913198 3.4913198 1.9125495 0.043329829 + 18600 100 3.5290036 3.5290036 1.9184098 0.048302721 + 18700 100 3.4852698 3.4852698 1.8865833 0.059566124 + 18800 100 3.7157551 3.7157551 2.0082235 0.051356305 + 18900 100 3.9504619 3.9504619 2.1377018 0.051553987 + 19000 100 3.9711274 3.9711274 2.1549121 0.051555312 + 19100 100 3.90954 3.90954 2.1135174 0.0548311 + 19200 100 4.0672819 4.0672819 2.1837089 0.064431553 + 19300 100 3.998355 3.998355 2.1572884 0.056830399 + 19400 100 3.9172127 3.9172127 2.1130164 0.051264041 + 19500 100 3.9120291 3.9120291 2.1088399 0.052545115 + 19600 100 3.8613614 3.8613614 2.0752883 0.055466569 + 19700 100 3.8428824 3.8428824 2.0787804 0.05129261 + 19800 100 3.5686751 3.5686751 1.9356553 0.059177256 + 19900 100 3.5573788 3.5573788 1.9430183 0.054618794 + 20000 100 3.5453022 3.5453022 1.9413343 0.047640543 +Loop time of 0.120564 on 4 procs for 5000 steps with 100 atoms + +Performance: 17915781.606 tau/day, 41471.717 timesteps/s, 4.147 Matom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0022864 | 0.0035398 | 0.0056964 | 2.2 | 2.94 +Neigh | 0.0095136 | 0.011233 | 0.012853 | 1.1 | 9.32 +Comm | 0.043338 | 0.044586 | 0.046388 | 0.6 | 36.98 +Output | 0.0011632 | 0.0012814 | 0.0013677 | 0.2 | 1.06 +Modify | 0.01756 | 0.026391 | 0.03297 | 3.5 | 21.89 +Other | | 0.03353 | | | 27.81 + +Nlocal: 25 ave 36 max 13 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 5 ave 9 max 2 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 37.5 ave 53 max 15 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 150 +Ave neighs/atom = 1.5 +Neighbor list builds = 913 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 20000 100 3.5453022 3.5453022 1.9413343 0.047178052 + 20100 100 1.0878587 1.0878587 0.68666704 0.016139979 + 20200 100 1.0230655 1.0230655 0.63593494 0.014642345 + 20300 100 0.94958824 0.94958824 0.59306601 0.011745659 + 20400 100 0.93038108 0.93038108 0.57232527 0.01154829 + 20500 100 0.92183816 0.92183816 0.55466942 0.01212559 + 20600 100 1.0175846 1.0175846 0.59940035 0.013815361 + 20700 100 1.0564615 1.0564615 0.60726745 0.013073711 + 20800 100 0.99967869 0.99967869 0.57665019 0.012450813 + 20900 100 0.97051084 0.97051084 0.5574217 0.015686955 + 21000 100 0.639185 0.639185 0.37441942 0.017594616 + 21100 100 0.24979014 0.24979014 0.17121567 0.0084027295 + 21200 100 0.15147941 0.15147941 0.11124349 0.0030435746 + 21300 100 0.13117502 0.13117502 0.091432638 0.0029110318 + 21400 100 0.11158272 0.11158272 0.076264692 0.0021951204 + 21500 100 0.056660993 0.056660993 0.043503807 0.0010993096 + 21600 100 0.028640836 0.028640836 0.026000267 0.0010440792 + 21700 100 0.025816483 0.025816483 0.021922896 0.00081674646 + 21800 100 0.023929555 0.023929555 0.019936972 0.0010383614 + 21900 100 0.022271339 0.022271339 0.017947505 0.0014630387 + 22000 100 0.019277834 0.019277834 0.015483116 0.00058751407 + 22100 100 0.019997809 0.019997809 0.015919504 0.00064176101 + 22200 100 0.015870543 0.015870543 0.01244838 0.0004205505 + 22300 100 0.011797587 0.011797587 0.0096491363 0.00034907063 + 22400 100 0.010745212 0.010745212 0.008874218 0.00035427537 + 22500 100 0.0082372399 0.0082372399 0.0071217811 0.00028179943 + 22600 100 0.007942576 0.007942576 0.0067248822 0.001507115 + 22700 100 0.0061733667 0.0061733667 0.0053092324 0.00056018554 + 22800 100 0.0058287651 0.0058287651 0.004972189 0.00023807695 + 22900 100 0.0051352339 0.0051352339 0.004324157 0.00020849263 + 23000 100 0.0040107769 0.0040107769 0.0035769703 0.00022626101 + 23100 100 0.0040288854 0.0040288854 0.0034355474 0.00019107621 + 23200 100 0.003277858 0.003277858 0.0030013165 0.00016119888 + 23300 100 0.0033633749 0.0033633749 0.0030188927 0.00014459404 + 23400 100 0.003468042 0.003468042 0.0030079205 0.00013778427 + 23500 100 0.0027616702 0.0027616702 0.0024994596 0.00011834915 + 23600 100 0.0022531303 0.0022531303 0.0021182802 0.0002279623 + 23700 100 0.002067768 0.002067768 0.0019631752 0.00014341503 + 23800 100 0.0020069255 0.0020069255 0.0019209587 0.00010673435 + 23900 100 0.0019630617 0.0019630617 0.0018748221 0.00011856923 + 24000 100 0.0018800646 0.0018800646 0.0018190347 0.00010707562 + 24100 100 0.0018028137 0.0018028137 0.0017067233 0.00010884117 + 24200 100 0.0017278932 0.0017278932 0.0016251004 0.00013664683 + 24300 100 0.0016373288 0.0016373288 0.0015529481 0.00010025414 + 24400 100 0.0019876848 0.0019876848 0.0016912033 0.00011235942 + 24500 100 0.0013677345 0.0013677345 0.0012839488 7.8669645e-05 + 24600 100 0.0012852614 0.0012852614 0.0012065052 0.00010172361 + 24700 100 0.0011145002 0.0011145002 0.0010748344 7.5021689e-05 + 24800 100 0.0012860792 0.0012860792 0.0011429675 5.7939624e-05 + 24900 100 0.00097198499 0.00097198499 0.00096175911 5.443837e-05 + 25000 100 0.00096224466 0.00096224466 0.00095159089 5.4245409e-05 +Loop time of 0.0658283 on 4 procs for 5000 steps with 100 atoms + +Performance: 32812622.584 tau/day, 75955.145 timesteps/s, 7.596 Matom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00079402 | 0.002735 | 0.0055522 | 3.9 | 4.15 +Neigh | 0.0027088 | 0.003273 | 0.0038077 | 0.9 | 4.97 +Comm | 0.010018 | 0.017119 | 0.024875 | 4.8 | 26.01 +Output | 0.0010937 | 0.0013253 | 0.0015108 | 0.5 | 2.01 +Modify | 0.0012967 | 0.011558 | 0.023237 | 9.5 | 17.56 +Other | | 0.02982 | | | 45.30 + +Nlocal: 25 ave 56 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 5.5 ave 12 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 40 ave 101 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 160 +Ave neighs/atom = 1.6 +Neighbor list builds = 275 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.1 b/examples/granregion/log.27Jun24.granregion.funnel.g++.1 new file mode 100644 index 0000000000..7c3a4cea3a --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.1 @@ -0,0 +1,643 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.5 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/multi/atomonly/newtoff + stencil: full/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 +Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes + Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.42422547 2000 -0 + 2000 0.61303447 2000 -0 + 3000 0.80093891 2000 -0 + 4000 0.9870726 2000 -0 + 5000 1.174735 2000 -0 + 6000 1.3615338 2000 -0 + 7000 1.5481574 2000 -0 + 8000 1.7332676 2000 -0 + 9000 1.9202086 2000 -0 + 10000 2.1067651 2000 -0 + 11000 2.2904529 2000 -0 + 12000 2.4750549 2000 -0 + 13000 2.6588335 2000 -0 + 14000 2.8432942 2000 -0 + 15000 3.0276634 2000 -0 + 16000 3.2143893 2000 -0 + 17000 3.3989855 2000 -0 + 18000 3.5835207 2000 -0 + 19000 3.7684773 2000 -0 + 20000 3.9550272 2000 -0 +Loop time of 3.95505 on 1 procs for 20000 steps with 2000 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40709 | 0.40709 | 0.40709 | 0.0 | 10.29 +Neigh | 0.065613 | 0.065613 | 0.065613 | 0.0 | 1.66 +Comm | 0.0076015 | 0.0076015 | 0.0076015 | 0.0 | 0.19 +Output | 0.00041671 | 0.00041671 | 0.00041671 | 0.0 | 0.01 +Modify | 3.3895 | 3.3895 | 3.3895 | 0.0 | 85.70 +Other | | 0.08486 | | | 2.15 + +Nlocal: 2000 ave 2000 max 2000 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: 1607 ave 1607 max 1607 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1607 +Ave neighs/atom = 0.8035 +Neighbor list builds = 71 +Dangerous builds = 0 +unfix ins +run 150000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes + Step CPU Atoms KinEng + 20000 0 2000 6652.2957 + 21000 0.18540841 2000 6807.2201 + 22000 0.37080157 2000 6973.9359 + 23000 0.55573123 2000 7142.3648 + 24000 0.74112501 2000 7276.9717 + 25000 0.92686283 2000 7369.4191 + 26000 1.1145958 2000 7497.6526 + 27000 1.3033904 2000 7638.946 + 28000 1.4921406 2000 7780.0339 + 29000 1.6824098 2000 7881.8177 + 30000 1.8751801 2000 7967.2641 + 31000 2.0698118 2000 7994.9273 + 32000 2.2682778 2000 7937.0671 + 33000 2.4695819 2000 7774.0508 + 34000 2.675988 2000 7591.1491 + 35000 2.886376 2000 7357.5176 + 36000 3.102007 2000 7147.2024 + 37000 3.321435 2000 6979.1604 + 38000 3.5426417 2000 6813.2152 + 39000 3.7660203 2000 6660.2701 + 40000 3.998044 2000 6502.8957 + 41000 4.234151 2000 6324.3951 + 42000 4.4731702 2000 6132.7516 + 43000 4.7137403 2000 5913.1841 + 44000 4.9572451 2000 5732.2095 + 45000 5.2042391 2000 5508.8322 + 46000 5.462849 2000 5306.8932 + 47000 5.724072 2000 5152.0521 + 48000 5.987507 2000 5028.2274 + 49000 6.2495317 2000 4896.102 + 50000 6.5151951 2000 4723.5189 + 51000 6.7809368 2000 4583.7526 + 52000 7.0554059 2000 4447.0187 + 53000 7.5371151 2000 4303.2307 + 54000 7.8249388 2000 4168.5251 + 55000 8.1204418 2000 4036.9704 + 56000 8.4176628 2000 3901.1183 + 57000 8.7222873 2000 3716.7071 + 58000 9.0346411 2000 3473.5422 + 59000 9.3526758 2000 3245.1223 + 60000 9.6699173 2000 3039.7845 + 61000 9.9903491 2000 2780.0187 + 62000 10.318591 2000 2577.3345 + 63000 10.65279 2000 2346.2488 + 64000 10.993148 2000 2116.7298 + 65000 11.335466 2000 1903.7828 + 66000 11.686936 2000 1631.1676 + 67000 12.046515 2000 1431.0198 + 68000 12.413611 2000 1212.875 + 69000 12.783883 2000 995.45046 + 70000 13.156707 2000 811.54766 + 71000 13.532628 2000 624.08622 + 72000 13.91241 2000 471.00862 + 73000 14.296186 2000 358.33486 + 74000 14.680961 2000 284.39416 + 75000 15.06644 2000 234.26671 + 76000 15.447805 2000 185.61836 + 77000 15.825601 2000 152.95918 + 78000 16.205661 2000 122.49023 + 79000 16.582292 2000 102.29396 + 80000 16.96433 2000 86.284684 + 81000 17.347289 2000 73.984781 + 82000 17.739993 2000 63.042918 + 83000 18.142078 2000 53.338428 + 84000 18.547853 2000 45.89585 + 85000 18.95343 2000 40.412826 + 86000 19.35904 2000 34.183381 + 87000 19.765916 2000 29.671524 + 88000 20.18651 2000 26.90414 + 89000 20.598969 2000 24.362631 + 90000 21.016445 2000 21.887341 + 91000 21.437072 2000 19.985662 + 92000 21.86331 2000 18.728162 + 93000 22.291217 2000 16.99941 + 94000 22.724102 2000 15.71941 + 95000 23.155367 2000 14.744057 + 96000 23.590722 2000 14.214918 + 97000 24.028273 2000 13.450182 + 98000 24.47017 2000 12.79222 + 99000 24.913929 2000 12.10595 + 100000 25.361256 2000 11.281863 + 101000 25.807117 2000 10.025419 + 102000 26.257292 2000 9.9574468 + 103000 26.70767 2000 9.4078117 + 104000 27.161728 2000 8.9079161 + 105000 27.617856 2000 8.6269302 + 106000 28.069631 2000 8.5512649 + 107000 28.526606 2000 8.4703948 + 108000 28.982832 2000 8.2747542 + 109000 29.441422 2000 8.2895118 + 110000 29.906198 2000 8.1785613 + 111000 30.36715 2000 7.8443234 + 112000 30.829642 2000 7.7436124 + 113000 31.319634 2000 7.8118604 + 114000 31.791602 2000 7.3806177 + 115000 32.260138 2000 7.0857235 + 116000 32.725698 2000 7.1346752 + 117000 33.192963 2000 7.0653751 + 118000 33.661517 2000 6.6314104 + 119000 34.127108 2000 6.2169614 + 120000 34.597123 2000 5.8988829 + 121000 35.064919 2000 5.4197277 + 122000 35.535855 2000 4.6381303 + 123000 36.005284 2000 4.4949206 + 124000 36.47519 2000 4.4261118 + 125000 36.945117 2000 4.4223703 + 126000 37.417732 2000 4.4858898 + 127000 37.888171 2000 4.3312536 + 128000 38.360713 2000 3.7124973 + 129000 38.835798 2000 3.5467396 + 130000 39.311234 2000 3.5104139 + 131000 39.783409 2000 3.5725612 + 132000 40.255871 2000 3.669455 + 133000 40.728998 2000 3.6168912 + 134000 41.203148 2000 3.3598517 + 135000 41.677786 2000 3.3743407 + 136000 42.15241 2000 3.1109764 + 137000 42.627707 2000 3.0720146 + 138000 43.100904 2000 3.1303776 + 139000 43.574775 2000 3.2052806 + 140000 44.050804 2000 2.8958882 + 141000 44.525409 2000 2.9931572 + 142000 44.999822 2000 3.0967832 + 143000 45.476054 2000 3.0576365 + 144000 45.951361 2000 3.2016943 + 145000 46.429655 2000 3.3817709 + 146000 46.905577 2000 3.4527239 + 147000 47.38743 2000 3.5928733 + 148000 47.86409 2000 3.7784682 + 149000 48.342003 2000 3.6587944 + 150000 48.823792 2000 3.7945669 + 151000 49.30105 2000 3.5551557 + 152000 49.780315 2000 3.6248848 + 153000 50.257553 2000 3.7361463 + 154000 50.737624 2000 3.8534319 + 155000 51.218208 2000 4.0101408 + 156000 51.695675 2000 3.7670652 + 157000 52.176961 2000 3.1487676 + 158000 52.657466 2000 2.980076 + 159000 53.134109 2000 3.0350592 + 160000 53.615609 2000 3.125389 + 161000 54.093868 2000 2.7516115 + 162000 54.576681 2000 2.413911 + 163000 55.055496 2000 2.297713 + 164000 55.538174 2000 2.3190806 + 165000 56.020458 2000 2.2868879 + 166000 56.501206 2000 2.1658547 + 167000 56.983465 2000 1.7511071 + 168000 57.466833 2000 1.4112478 + 169000 57.949757 2000 1.3623558 + 170000 58.43349 2000 1.3701579 +Loop time of 58.4335 on 1 procs for 150000 steps with 2000 atoms + +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 29.221 | 29.221 | 29.221 | 0.0 | 50.01 +Neigh | 0.57927 | 0.57927 | 0.57927 | 0.0 | 0.99 +Comm | 0.060749 | 0.060749 | 0.060749 | 0.0 | 0.10 +Output | 0.20563 | 0.20563 | 0.20563 | 0.0 | 0.35 +Modify | 27.674 | 27.674 | 27.674 | 0.0 | 47.36 +Other | | 0.6922 | | | 1.18 + +Nlocal: 2000 ave 2000 max 2000 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: 15308 ave 15308 max 15308 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15308 +Ave neighs/atom = 7.654 +Neighbor list builds = 367 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes + Step CPU Atoms KinEng + 170000 0 2000 1.3701579 + 171000 0.48431316 2000 2.3724823 + 172000 0.96523693 2000 3.5881441 + 173000 1.4349569 2000 5.3771633 + 174000 1.902564 2000 7.5896471 + 175000 2.3637344 2000 10.77251 + 176000 2.817277 2000 14.806868 + 177000 3.2682365 2000 19.607624 + 178000 3.7215391 2000 25.426227 + 179000 4.1716711 2000 32.23584 + 180000 4.621872 2000 39.930468 + 181000 5.0676618 2000 47.686304 + 182000 5.5105545 2000 56.506806 + 183000 5.9489081 2000 66.514326 + 184000 6.3843739 2000 77.554644 + 185000 6.8189889 2000 89.224002 + 186000 7.2526358 2000 102.07846 + 187000 7.6807565 2000 116.08141 + 188000 8.1050895 2000 130.97964 + 189000 8.52413 2000 146.77806 + 190000 8.9479211 2000 162.79858 + 191000 9.3652194 2000 179.02052 + 192000 9.780893 2000 196.26683 + 193000 10.192876 2000 214.38928 + 194000 10.606655 2000 232.32068 + 195000 11.018129 2000 251.74644 + 196000 11.424821 2000 272.25231 + 197000 11.833891 2000 294.64075 + 198000 12.237613 2000 318.32895 + 199000 12.640094 2000 342.44005 + 200000 13.045535 2000 368.35469 + 201000 13.445497 2000 395.2465 + 202000 13.85102 2000 422.63599 + 203000 14.254213 2000 450.45248 + 204000 14.654729 2000 479.60812 + 205000 15.057527 2000 510.44155 + 206000 15.456223 2000 543.25751 + 207000 15.849932 2000 577.35928 + 208000 16.240706 2000 612.29718 + 209000 16.629756 2000 647.8951 + 210000 17.019318 2000 683.79409 + 211000 17.40949 2000 720.36556 + 212000 17.802521 2000 759.27331 + 213000 18.192311 2000 798.27302 + 214000 18.582347 2000 837.93849 + 215000 18.970586 2000 877.92945 + 216000 19.362316 2000 919.62532 + 217000 19.755364 2000 962.83509 + 218000 20.146845 2000 1008.5243 + 219000 20.530427 2000 1054.5769 + 220000 20.914645 2000 1103.1843 + 221000 21.296153 2000 1153.0349 + 222000 21.681747 2000 1204.5599 + 223000 22.06794 2000 1257.1367 + 224000 22.45394 2000 1308.6735 +WARNING: Lost atoms: original 2000 current 1999 (../thermo.cpp:499) + 225000 22.843026 1999 1360.1205 + 226000 23.221639 1998 1404.8405 + 227000 23.603256 1996 1448.4869 + 228000 23.985547 1992 1491.8112 + 229000 24.359685 1985 1518.7013 + 230000 24.733284 1971 1507.6699 + 231000 25.100372 1965 1533.5096 + 232000 25.470109 1948 1489.4128 + 233000 25.840892 1933 1477.4536 + 234000 26.207893 1915 1425.8398 + 235000 26.570401 1904 1410.1451 + 236000 26.931189 1892 1401.7595 + 237000 27.28796 1880 1368.893 + 238000 27.642985 1868 1341.8885 + 239000 27.998754 1850 1286.7968 + 240000 28.353974 1833 1219.5123 + 241000 28.709461 1820 1173.3608 + 242000 29.065121 1806 1106.0727 + 243000 29.418519 1788 1035.912 + 244000 29.770812 1779 1021.6147 + 245000 30.11704 1767 969.40032 + 246000 30.457702 1757 939.12022 + 247000 30.800392 1739 840.9396 + 248000 31.141047 1730 822.06575 + 249000 31.483192 1719 762.11057 + 250000 31.831879 1707 708.50308 + 251000 32.176299 1700 692.12647 + 252000 32.520059 1697 694.5812 + 253000 32.884872 1686 652.36951 + 254000 33.229261 1682 662.95256 + 255000 33.557987 1677 637.34619 + 256000 33.891681 1672 630.71277 + 257000 34.230081 1669 641.87365 + 258000 34.571663 1665 635.862 + 259000 34.913723 1664 658.5339 + 260000 35.253805 1662 669.95468 + 261000 35.587547 1660 676.93495 + 262000 35.920661 1657 681.72646 + 263000 36.25079 1655 687.4078 + 264000 36.5838 1651 681.61352 + 265000 36.914146 1647 673.20622 + 266000 37.245414 1644 677.30073 + 267000 37.571588 1641 671.05897 + 268000 37.896337 1639 689.55776 + 269000 38.22279 1637 711.98809 + 270000 38.550831 1633 705.29974 +Loop time of 38.5508 on 1 procs for 100000 steps with 1633 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.145 | 20.145 | 20.145 | 0.0 | 52.25 +Neigh | 0.42523 | 0.42523 | 0.42523 | 0.0 | 1.10 +Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 0.11 +Output | 0.0022978 | 0.0022978 | 0.0022978 | 0.0 | 0.01 +Modify | 17.495 | 17.495 | 17.495 | 0.0 | 45.38 +Other | | 0.4416 | | | 1.15 + +Nlocal: 1633 ave 1633 max 1633 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: 11358 ave 11358 max 11358 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 11358 +Ave neighs/atom = 6.955297 +Neighbor list builds = 244 +Dangerous builds = 0 +Total wall time: 0:01:40 diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.4 b/examples/granregion/log.27Jun24.granregion.funnel.g++.4 new file mode 100644 index 0000000000..ffd7e011fa --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.4 @@ -0,0 +1,643 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 4 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.5 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/multi/atomonly/newtoff + stencil: full/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 +Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes + Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.44807882 2000 -0 + 2000 0.63550417 2000 -0 + 3000 0.82082211 2000 -0 + 4000 1.0004254 2000 -0 + 5000 1.1738611 2000 -0 + 6000 1.3426033 2000 -0 + 7000 1.5076494 2000 -0 + 8000 1.6673766 2000 -0 + 9000 1.8244007 2000 -0 + 10000 1.9794011 2000 -0 + 11000 2.049584 2000 -0 + 12000 2.1210622 2000 -0 + 13000 2.1917604 2000 -0 + 14000 2.2631006 2000 -0 + 15000 2.3361511 2000 -0 + 16000 2.4131306 2000 -0 + 17000 2.4938482 2000 -0 + 18000 2.5771299 2000 -0 + 19000 2.6633207 2000 -0 + 20000 2.7541527 2000 -0 +Loop time of 2.75417 on 4 procs for 20000 steps with 2000 atoms + +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.028725 | 0.079701 | 0.18206 | 21.3 | 2.89 +Neigh | 0.0072627 | 0.013673 | 0.023071 | 5.0 | 0.50 +Comm | 0.084562 | 0.18785 | 0.28115 | 18.6 | 6.82 +Output | 0.00088257 | 0.0016453 | 0.0021961 | 1.2 | 0.06 +Modify | 0.66551 | 1.1062 | 1.9324 | 46.7 | 40.16 +Other | | 1.365 | | | 49.57 + +Nlocal: 500 ave 510 max 493 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 154 ave 227 max 79 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 415.5 ave 610 max 258 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 1662 +Ave neighs/atom = 0.831 +Neighbor list builds = 71 +Dangerous builds = 0 +unfix ins +run 150000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes + Step CPU Atoms KinEng + 20000 0 2000 6652.2957 + 21000 0.064679537 2000 6807.2201 + 22000 0.13180546 2000 6973.9359 + 23000 0.20116485 2000 7142.3648 + 24000 0.27404997 2000 7276.9717 + 25000 0.35093997 2000 7369.4191 + 26000 0.43258785 2000 7497.6526 + 27000 0.51758599 2000 7638.946 + 28000 0.60693744 2000 7780.0339 + 29000 0.7014587 2000 7881.8177 + 30000 0.80119592 2000 7967.2641 + 31000 0.87335402 2000 7994.9273 + 32000 0.95320537 2000 7937.0672 + 33000 1.0398918 2000 7774.0508 + 34000 1.1351184 2000 7591.1511 + 35000 1.2382665 2000 7357.5032 + 36000 1.3492928 2000 7147.3776 + 37000 1.467685 2000 6980.0719 + 38000 1.5926331 2000 6813.0872 + 39000 1.7265338 2000 6657.0693 + 40000 1.8700751 2000 6505.1155 + 41000 1.9833133 2000 6330.2864 + 42000 2.1004898 2000 6147.8022 + 43000 2.2208699 2000 5932.9244 + 44000 2.3442041 2000 5755.296 + 45000 2.4697527 2000 5511.622 + 46000 2.6055398 2000 5332.3171 + 47000 2.7455054 2000 5162.4926 + 48000 2.8851384 2000 5044.5764 + 49000 3.0239861 2000 4901.1141 + 50000 3.1614979 2000 4731.1949 + 51000 3.2810383 2000 4575.418 + 52000 3.4070575 2000 4428.9425 + 53000 3.5378444 2000 4291.7282 + 54000 3.6714875 2000 4154.1885 + 55000 3.8108149 2000 3994.9402 + 56000 3.9546982 2000 3855.5977 + 57000 4.0997167 2000 3672.9504 + 58000 4.2491708 2000 3435.3395 + 59000 4.408196 2000 3200.7379 + 60000 4.5700117 2000 2986.5411 + 61000 4.723306 2000 2747.3628 + 62000 4.878128 2000 2542.0805 + 63000 5.0341944 2000 2336.7687 + 64000 5.1923913 2000 2151.6388 + 65000 5.3556896 2000 1933.6773 + 66000 5.5238885 2000 1699.0747 + 67000 5.6948336 2000 1467.7209 + 68000 5.8690421 2000 1227.3577 + 69000 6.0509636 2000 1016.2766 + 70000 6.2387022 2000 812.90843 + 71000 6.4073364 2000 632.88108 + 72000 6.577617 2000 470.67731 + 73000 6.7470437 2000 360.47748 + 74000 6.9135965 2000 286.10584 + 75000 7.0795553 2000 229.70386 + 76000 7.2433614 2000 179.62654 + 77000 7.4108991 2000 142.40417 + 78000 7.5787629 2000 113.55745 + 79000 7.7455158 2000 93.787669 + 80000 7.9119881 2000 80.646319 + 81000 8.0788298 2000 70.944319 + 82000 8.2481597 2000 59.2275 + 83000 8.4164166 2000 49.633808 + 84000 8.5904585 2000 42.882698 + 85000 8.768017 2000 36.841824 + 86000 8.9516342 2000 31.776681 + 87000 9.1361653 2000 28.25076 + 88000 9.3230302 2000 25.228966 + 89000 9.5111334 2000 22.593627 + 90000 9.7013966 2000 21.15796 + 91000 9.8899455 2000 19.941629 + 92000 10.082329 2000 18.375654 + 93000 10.276769 2000 17.056701 + 94000 10.474742 2000 16.192511 + 95000 10.674727 2000 15.572922 + 96000 10.874807 2000 14.827788 + 97000 11.075291 2000 13.919613 + 98000 11.275072 2000 13.19525 + 99000 11.475537 2000 11.993376 + 100000 11.677999 2000 11.258787 + 101000 11.88024 2000 10.641688 + 102000 12.084353 2000 10.430435 + 103000 12.288658 2000 9.518069 + 104000 12.4935 2000 9.1332086 + 105000 12.70028 2000 9.2151611 + 106000 12.908347 2000 9.0035132 + 107000 13.116082 2000 8.7835861 + 108000 13.324126 2000 8.5124479 + 109000 13.53208 2000 8.2975453 + 110000 13.740687 2000 8.3483043 + 111000 13.948107 2000 8.4658572 + 112000 14.156079 2000 8.4771784 + 113000 14.364341 2000 7.8937975 + 114000 14.574123 2000 7.2472953 + 115000 14.783651 2000 6.5812074 + 116000 14.99421 2000 5.5651566 + 117000 15.204441 2000 5.3015807 + 118000 15.415336 2000 5.0133941 + 119000 15.625609 2000 4.8746036 + 120000 15.836675 2000 4.9133073 + 121000 16.047261 2000 4.3337392 + 122000 16.257951 2000 4.3374836 + 123000 16.468869 2000 4.3721818 + 124000 16.680533 2000 4.3894508 + 125000 16.890783 2000 4.1811774 + 126000 17.103698 2000 4.3011002 + 127000 17.315003 2000 4.442228 + 128000 17.526696 2000 4.6170394 + 129000 17.738415 2000 4.8184318 + 130000 17.952565 2000 4.8442096 + 131000 18.165389 2000 4.9668117 + 132000 18.378094 2000 4.8364562 + 133000 18.592482 2000 4.6658645 + 134000 18.804443 2000 4.5758487 + 135000 19.016578 2000 4.7251949 + 136000 19.230118 2000 4.5846492 + 137000 19.443202 2000 4.7565986 + 138000 19.656431 2000 4.8186623 + 139000 19.867627 2000 4.6571647 + 140000 20.080227 2000 4.0730143 + 141000 20.292696 2000 4.0605542 + 142000 20.503397 2000 4.1457179 + 143000 20.714516 2000 4.3418042 + 144000 20.925902 2000 4.0323813 + 145000 21.139161 2000 3.8064958 + 146000 21.352466 2000 3.1802044 + 147000 21.564201 2000 2.7947641 + 148000 21.772853 2000 2.7384164 + 149000 21.983847 2000 2.7428829 + 150000 22.196524 2000 2.7802186 + 151000 22.408229 2000 2.6703451 + 152000 22.619074 2000 2.3357647 + 153000 22.829739 2000 1.9855305 + 154000 23.039835 2000 1.9442713 + 155000 23.252204 2000 1.7348027 + 156000 23.464375 2000 1.5699942 + 157000 23.677869 2000 1.5224944 + 158000 23.888064 2000 1.4850914 + 159000 24.099703 2000 1.4461048 + 160000 24.312523 2000 1.3759525 + 161000 24.522295 2000 0.83754463 + 162000 24.733904 2000 0.7952922 + 163000 24.944962 2000 0.69670143 + 164000 25.155399 2000 0.66253723 + 165000 25.36618 2000 0.64602969 + 166000 25.576713 2000 0.60229858 + 167000 25.788559 2000 0.5757589 + 168000 25.998455 2000 0.5996023 + 169000 26.209944 2000 0.62130448 + 170000 26.420855 2000 0.63888277 +Loop time of 26.4209 on 4 procs for 150000 steps with 2000 atoms + +97.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6691 | 8.9481 | 11.368 | 85.5 | 33.87 +Neigh | 0.087705 | 0.14369 | 0.18343 | 9.2 | 0.54 +Comm | 1.9172 | 3.5612 | 4.2565 | 50.7 | 13.48 +Output | 0.0045151 | 0.0090615 | 0.016477 | 4.7 | 0.03 +Modify | 5.4247 | 7.6604 | 9.1464 | 49.8 | 28.99 +Other | | 6.099 | | | 23.08 + +Nlocal: 500 ave 538 max 419 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 445.5 ave 688 max 200 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 4500.25 ave 5610 max 3443 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 18001 +Ave neighs/atom = 9.0005 +Neighbor list builds = 362 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes + Step CPU Atoms KinEng + 170000 0 2000 0.63888277 + 171000 0.21222344 2000 1.4139245 + 172000 0.42521156 2000 2.2400138 + 173000 0.63924412 2000 3.8034979 + 174000 0.85157975 2000 6.116727 + 175000 1.065247 2000 8.9536458 + 176000 1.2785495 2000 12.74348 + 177000 1.4916668 2000 17.410816 + 178000 1.7042214 2000 22.879174 + 179000 1.9186225 2000 28.966022 + 180000 2.1345716 2000 35.449239 + 181000 2.3486488 2000 42.694882 + 182000 2.5624316 2000 50.913279 + 183000 2.7760261 2000 60.098465 + 184000 2.9883219 2000 70.133474 + 185000 3.2007559 2000 80.950013 + 186000 3.4107595 2000 92.495525 + 187000 3.6204368 2000 104.83034 + 188000 3.8298085 2000 118.04659 + 189000 4.0383423 2000 132.7403 + 190000 4.2477798 2000 148.31955 + 191000 4.4421194 2000 164.26321 + 192000 4.6373112 2000 180.6933 + 193000 4.829991 2000 197.72012 + 194000 5.02323 2000 215.43637 + 195000 5.2162947 2000 234.29738 + 196000 5.4075928 2000 254.03407 + 197000 5.5974162 2000 274.58626 + 198000 5.7869821 2000 296.88915 + 199000 5.976701 2000 320.45001 + 200000 6.1650648 2000 344.75891 + 201000 6.3509022 2000 370.14016 + 202000 6.5363704 2000 395.72827 + 203000 6.7222457 2000 420.42026 + 204000 6.9107246 2000 446.08079 + 205000 7.0996055 2000 473.62963 + 206000 7.2878276 2000 501.05693 + 207000 7.4753237 2000 530.40427 + 208000 7.6643827 2000 560.62015 + 209000 7.8553563 2000 593.00113 + 210000 8.0454619 2000 626.36661 + 211000 8.2342734 2000 661.34861 + 212000 8.4248464 2000 697.41001 + 213000 8.6166264 2000 735.12299 + 214000 8.8061303 2000 773.89126 + 215000 8.9932827 2000 813.83268 + 216000 9.1797117 2000 854.63669 + 217000 9.3642361 2000 896.59089 + 218000 9.5486397 2000 938.70251 + 219000 9.7300675 2000 982.10773 + 220000 9.9142511 2000 1025.2953 + 221000 10.098593 2000 1069.8382 + 222000 10.284654 2000 1115.4449 + 223000 10.47145 2000 1161.6742 + 224000 10.656994 2000 1211.289 + 225000 10.839264 2000 1262.8074 + 226000 11.019273 2000 1316.6353 + 227000 11.198463 2000 1370.7434 +WARNING: Lost atoms: original 2000 current 1991 (../thermo.cpp:499) + 228000 11.377846 1991 1382.0924 + 229000 11.557302 1986 1407.1543 + 230000 11.737106 1975 1415.708 + 231000 11.915389 1968 1430.6498 + 232000 12.095672 1957 1421.0352 + 233000 12.275267 1939 1376.0322 + 234000 12.452526 1925 1350.1292 + 235000 12.629207 1912 1337.0529 + 236000 12.80204 1893 1273.2219 + 237000 12.975817 1879 1207.0473 + 238000 13.152228 1861 1132.0109 + 239000 13.331267 1846 1083.1042 + 240000 13.510046 1826 1004.3265 + 241000 13.67647 1819 989.36186 + 242000 13.842216 1812 983.26132 + 243000 14.006163 1805 985.79932 + 244000 14.168208 1794 936.34844 + 245000 14.331979 1784 889.17423 + 246000 14.495868 1770 846.65018 + 247000 14.662081 1753 751.16306 + 248000 14.830163 1740 709.23095 + 249000 14.999432 1732 687.61586 + 250000 15.166285 1721 638.82967 + 251000 15.331363 1714 618.71543 + 252000 15.493524 1709 611.25444 + 253000 15.651829 1705 606.6846 + 254000 15.809586 1702 601.7236 + 255000 15.966097 1697 575.97244 + 256000 16.12731 1695 577.1712 + 257000 16.292272 1691 576.93668 + 258000 16.460463 1688 586.63687 + 259000 16.628863 1686 581.52487 + 260000 16.797813 1682 566.49544 + 261000 16.95041 1681 586.18628 + 262000 17.101549 1678 582.11927 + 263000 17.251379 1675 589.96041 + 264000 17.403824 1672 577.55581 + 265000 17.556094 1669 570.45998 + 266000 17.710318 1666 574.0576 + 267000 17.865801 1662 578.07385 + 268000 18.019798 1660 587.65705 + 269000 18.177178 1657 584.43358 + 270000 18.332227 1654 591.22601 +Loop time of 18.3323 on 4 procs for 100000 steps with 1654 atoms + +96.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7775 | 6.3596 | 9.2369 | 92.3 | 34.69 +Neigh | 0.088842 | 0.10453 | 0.12331 | 4.2 | 0.57 +Comm | 1.1938 | 2.7006 | 3.3247 | 53.6 | 14.73 +Output | 0.0013814 | 0.0063655 | 0.013334 | 5.5 | 0.03 +Modify | 4.3454 | 4.8952 | 5.3813 | 20.7 | 26.70 +Other | | 4.266 | | | 23.27 + +Nlocal: 413.5 ave 429 max 408 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 408.25 ave 653 max 182 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 3486.25 ave 4367 max 2213 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 13945 +Ave neighs/atom = 8.4310762 +Neighbor list builds = 227 +Dangerous builds = 0 +Total wall time: 0:00:47 diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.1 b/examples/granregion/log.27Jun24.granregion.mixer.g++.1 new file mode 100644 index 0000000000..712e0fa23a --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.1 @@ -0,0 +1,642 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.6 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/multi/atomonly/newton + stencil: half/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +run 200000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 +Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes + Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.081165379 444 -0 0.015707963 + 2000 0.15754332 444 -0 0.031415927 + 3000 0.23012784 444 -0 0.04712389 + 4000 0.30324079 444 -0 0.062831853 + 5000 0.37566627 444 -0 0.078539816 + 6000 0.4478183 444 -0 0.09424778 + 7000 0.52130598 444 -0 0.10995574 + 8000 0.59583276 444 -0 0.12566371 + 9000 0.67333641 444 -0 0.14137167 + 10000 0.75133989 444 -0 0.15707963 + 11000 0.88621821 444 -0 0.1727876 + 12000 0.96223543 444 -0 0.18849556 + 13000 1.0406719 444 -0 0.20420352 + 14000 1.1209824 444 -0 0.21991149 + 15000 1.2017612 444 -0 0.23561945 + 16000 1.2818653 444 -0 0.25132741 + 17000 1.36192 444 -0 0.26703538 + 18000 1.4377702 444 -0 0.28274334 + 19000 1.5144381 444 -0 0.2984513 + 20000 1.5913902 444 -0 0.31415927 + 21000 1.6673472 444 -0 0.32986723 + 22000 1.7434481 444 -0 0.34557519 + 23000 1.8190585 444 -0 0.36128316 + 24000 1.8962389 444 -0 0.37699112 + 25000 1.9736636 444 -0 0.39269908 + 26000 2.0534547 444 -0 0.40840704 + 27000 2.1298466 444 -0 0.42411501 + 28000 2.206882 444 -0 0.43982297 + 29000 2.2836177 444 -0 0.45553093 + 30000 2.4525793 444 -0 0.4712389 + 31000 2.528444 444 -0 0.48694686 + 32000 2.6062516 444 -0 0.50265482 + 33000 2.6838811 444 -0 0.51836279 + 34000 2.7618967 444 -0 0.53407075 + 35000 3.1234167 444 -0 0.54977871 + 36000 3.1992217 444 -0 0.56548668 + 37000 3.2744137 444 -0 0.58119464 + 38000 3.3504088 444 -0 0.5969026 + 39000 3.4259728 444 -0 0.61261057 + 40000 3.5020768 444 -0 0.62831853 + 41000 3.5794542 444 -0 0.64402649 + 42000 3.657433 444 -0 0.65973446 + 43000 3.7353763 444 -0 0.67544242 + 44000 3.8131676 444 -0 0.69115038 + 45000 3.8924163 444 -0 0.70685835 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6.3029286 444 -0 1.1623893 + 75000 6.3892387 444 -0 1.1780972 + 76000 6.4757637 444 -0 1.1938052 + 77000 6.5633899 444 -0 1.2095132 + 78000 6.6494516 444 -0 1.2252211 + 79000 6.7363426 444 -0 1.2409291 + 80000 6.8243808 444 -0 1.2566371 + 81000 6.9120999 444 -0 1.272345 + 82000 7.0004402 444 -0 1.288053 + 83000 7.0882632 444 -0 1.303761 + 84000 7.176153 444 -0 1.3194689 + 85000 7.2980017 888 -0 1.3351769 + 86000 7.4665034 888 -0 1.3508848 + 87000 7.634481 888 -0 1.3665928 + 88000 7.8021372 888 -0 1.3823008 + 89000 7.9705032 888 -0 1.3980087 + 90000 8.1395213 888 -0 1.4137167 + 91000 8.3093436 888 -0 1.4294247 + 92000 8.4791404 888 -0 1.4451326 + 93000 8.6448257 888 -0 1.4608406 + 94000 8.8096695 888 -0 1.4765485 + 95000 8.9806056 888 -0 1.4922565 + 96000 9.1479017 888 -0 1.5079645 + 97000 9.3159102 888 -0 1.5236724 + 98000 9.4817887 888 -0 1.5393804 + 99000 9.6484134 888 -0 1.5550884 + 100000 9.8145145 888 -0 1.5707963 + 101000 9.9833565 888 -0 1.5865043 + 102000 10.153126 888 -0 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| 0.35872 | 0.35872 | 0.35872 | 0.0 | 1.17 +Output | 0.78641 | 0.78641 | 0.78641 | 0.0 | 2.57 +Modify | 26.719 | 26.719 | 26.719 | 0.0 | 87.24 +Other | | 0.3225 | | | 1.05 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 186 ave 186 max 186 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3782 ave 3782 max 3782 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3782 +Ave neighs/atom = 3.782 +Neighbor list builds = 200 +Dangerous builds = 0 +unfix ins +run 200000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes + Step CPU Atoms KinEng v_theta + 200000 0 1000 1.0680935 3.1415927 + 201000 0.23768219 1000 1.0599937 3.1573006 + 202000 0.47603693 1000 1.0366355 3.1730086 + 203000 0.71459797 1000 1.0189286 3.1887165 + 204000 0.95145301 1000 1.001478 3.2044245 + 205000 1.1869146 1000 0.99637635 3.2201325 + 206000 1.4249684 1000 0.99361197 3.2358404 + 207000 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5.7019907 + 364000 42.577458 1000 0.75745313 5.7176986 + 365000 42.846131 1000 0.7541109 5.7334066 + 366000 43.113639 1000 0.75340643 5.7491146 + 367000 43.3804 1000 0.74817232 5.7648225 + 368000 43.644839 1000 0.73555712 5.7805305 + 369000 43.907875 1000 0.72911144 5.7962384 + 370000 44.173474 1000 0.72223387 5.8119464 + 371000 44.435762 1000 0.72012879 5.8276544 + 372000 44.698339 1000 0.72050435 5.8433623 + 373000 44.96325 1000 0.72789287 5.8590703 + 374000 45.228536 1000 0.74234609 5.8747783 + 375000 45.49447 1000 0.74808952 5.8904862 + 376000 45.76007 1000 0.74096035 5.9061942 + 377000 46.027203 1000 0.74052775 5.9219022 + 378000 46.294627 1000 0.74206885 5.9376101 + 379000 46.567974 1000 0.74385723 5.9533181 + 380000 46.837323 1000 0.74901717 5.969026 + 381000 47.104723 1000 0.760668 5.984734 + 382000 47.37249 1000 0.76622105 6.000442 + 383000 47.642871 1000 0.77784236 6.0161499 + 384000 47.913238 1000 0.78443266 6.0318579 + 385000 48.179637 1000 0.77604024 6.0475659 + 386000 48.444304 1000 0.76126822 6.0632738 + 387000 48.708424 1000 0.74932674 6.0789818 + 388000 48.972518 1000 0.7394025 6.0946897 + 389000 49.236663 1000 0.73446106 6.1103977 + 390000 49.502321 1000 0.73226431 6.1261057 + 391000 49.772781 1000 0.72676072 6.1418136 + 392000 50.047483 1000 0.7283395 6.1575216 + 393000 50.308297 1000 0.7289238 6.1732296 + 394000 50.564792 1000 0.72479408 6.1889375 + 395000 50.819957 1000 0.71014812 6.2046455 + 396000 51.078032 1000 0.70351995 6.2203535 + 397000 51.336319 1000 0.70221306 6.2360614 + 398000 51.593057 1000 0.70748482 6.2517694 + 399000 51.853527 1000 0.7046252 6.2674773 + 400000 52.1092 1000 0.70581734 6.2831853 +Loop time of 52.1092 on 1 procs for 200000 steps with 1000 atoms + +Performance: 15669.134 tau/day, 3838.093 timesteps/s, 3.838 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7952 | 7.7952 | 7.7952 | 0.0 | 14.96 +Neigh | 0.062504 | 0.062504 | 0.062504 | 0.0 | 0.12 +Comm | 1.0937 | 1.0937 | 1.0937 | 0.0 | 2.10 +Output | 0.0038447 | 0.0038447 | 0.0038447 | 0.0 | 0.01 +Modify | 42.69 | 42.69 | 42.69 | 0.0 | 81.92 +Other | | 0.4642 | | | 0.89 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 285 ave 285 max 285 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5094 ave 5094 max 5094 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5094 +Ave neighs/atom = 5.094 +Neighbor list builds = 158 +Dangerous builds = 0 +Total wall time: 0:01:22 diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.4 b/examples/granregion/log.27Jun24.granregion.mixer.g++.4 new file mode 100644 index 0000000000..f67f111bac --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.4 @@ -0,0 +1,642 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 2 by 2 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.6 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/multi/atomonly/newton + stencil: half/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +run 200000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 +Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes + Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.088111932 444 -0 0.015707963 + 2000 0.14514013 444 -0 0.031415927 + 3000 0.19901283 444 -0 0.04712389 + 4000 0.25271154 444 -0 0.062831853 + 5000 0.30627277 444 -0 0.078539816 + 6000 0.35966654 444 -0 0.09424778 + 7000 0.41280835 444 -0 0.10995574 + 8000 0.46584491 444 -0 0.12566371 + 9000 0.51843618 444 -0 0.14137167 + 10000 0.57151612 444 -0 0.15707963 + 11000 0.61192936 444 -0 0.1727876 + 12000 0.65265862 444 -0 0.18849556 + 13000 0.69377116 444 -0 0.20420352 + 14000 0.73526123 444 -0 0.21991149 + 15000 0.77783987 444 -0 0.23561945 + 16000 0.82128542 444 -0 0.25132741 + 17000 0.86603751 444 -0 0.26703538 + 18000 0.90981059 444 -0 0.28274334 + 19000 0.95383173 444 -0 0.2984513 + 20000 0.99782061 444 -0 0.31415927 + 21000 1.0370303 444 -0 0.32986723 + 22000 1.0764103 444 -0 0.34557519 + 23000 1.1154891 444 -0 0.36128316 + 24000 1.1549694 444 -0 0.37699112 + 25000 1.1953727 444 -0 0.39269908 + 26000 1.2364474 444 -0 0.40840704 + 27000 1.2777508 444 -0 0.42411501 + 28000 1.3195763 444 -0 0.43982297 + 29000 1.3618971 444 -0 0.45553093 + 30000 1.404607 444 -0 0.4712389 + 31000 1.4428952 444 -0 0.48694686 + 32000 1.4818254 444 -0 0.50265482 + 33000 1.5205701 444 -0 0.51836279 + 34000 1.559401 444 -0 0.53407075 + 35000 1.5987318 444 -0 0.54977871 + 36000 1.6379014 444 -0 0.56548668 + 37000 1.6781504 444 -0 0.58119464 + 38000 1.7190533 444 -0 0.5969026 + 39000 1.7604269 444 -0 0.61261057 + 40000 1.8019216 444 -0 0.62831853 + 41000 1.8402535 444 -0 0.64402649 + 42000 1.8791646 444 -0 0.65973446 + 43000 1.9188237 444 -0 0.67544242 + 44000 1.9584939 444 -0 0.69115038 + 45000 1.9992043 444 -0 0.70685835 + 46000 2.04024 444 -0 0.72256631 + 47000 2.0814641 444 -0 0.73827427 + 48000 2.123407 444 -0 0.75398224 + 49000 2.165223 444 -0 0.7696902 + 50000 2.2074047 444 -0 0.78539816 + 51000 2.2456301 444 -0 0.80110613 + 52000 2.2839661 444 -0 0.81681409 + 53000 2.3227369 444 -0 0.83252205 + 54000 2.3618801 444 -0 0.84823002 + 55000 2.401451 444 -0 0.86393798 + 56000 2.4414565 444 -0 0.87964594 + 57000 2.4813918 444 -0 0.89535391 + 58000 2.5221831 444 -0 0.91106187 + 59000 2.5637488 444 -0 0.92676983 + 60000 2.6055953 444 -0 0.9424778 + 61000 2.6456326 444 -0 0.95818576 + 62000 2.6857299 444 -0 0.97389372 + 63000 2.7259082 444 -0 0.98960169 + 64000 2.7665767 444 -0 1.0053096 + 65000 2.8082755 444 -0 1.0210176 + 66000 2.8503373 444 -0 1.0367256 + 67000 2.8938769 444 -0 1.0524335 + 68000 2.9373604 444 -0 1.0681415 + 69000 2.9810674 444 -0 1.0838495 + 70000 3.0246587 444 -0 1.0995574 + 71000 3.0655215 444 -0 1.1152654 + 72000 3.1075971 444 -0 1.1309734 + 73000 3.1497688 444 -0 1.1466813 + 74000 3.1915941 444 -0 1.1623893 + 75000 3.2352454 444 -0 1.1780972 + 76000 3.2799164 444 -0 1.1938052 + 77000 3.3245184 444 -0 1.2095132 + 78000 3.3693626 444 -0 1.2252211 + 79000 3.4144403 444 -0 1.2409291 + 80000 3.4609593 444 -0 1.2566371 + 81000 3.5037956 444 -0 1.272345 + 82000 3.5460391 444 -0 1.288053 + 83000 3.5890988 444 -0 1.303761 + 84000 3.6329781 444 -0 1.3194689 + 85000 3.6969324 888 -0 1.3351769 + 86000 3.7764618 888 -0 1.3508848 + 87000 3.855693 888 -0 1.3665928 + 88000 3.9341142 888 -0 1.3823008 + 89000 4.0125134 888 -0 1.3980087 + 90000 4.0915705 888 -0 1.4137167 + 91000 4.1526623 888 -0 1.4294247 + 92000 4.2142478 888 -0 1.4451326 + 93000 4.2776631 888 -0 1.4608406 + 94000 4.3413071 888 -0 1.4765485 + 95000 4.4047448 888 -0 1.4922565 + 96000 4.4682904 888 -0 1.5079645 + 97000 4.5328349 888 -0 1.5236724 + 98000 4.5968674 888 -0 1.5393804 + 99000 4.6612212 888 -0 1.5550884 + 100000 4.7263166 888 -0 1.5707963 + 101000 4.7899218 888 -0 1.5865043 + 102000 4.8548615 888 -0 1.6022123 + 103000 4.9201477 888 -0 1.6179202 + 104000 4.9848694 888 -0 1.6336282 + 105000 5.0511867 888 -0 1.6493361 + 106000 5.1167808 888 -0 1.6650441 + 107000 5.1831053 888 -0 1.6807521 + 108000 5.250398 888 -0 1.69646 + 109000 5.3169814 888 -0 1.712168 + 110000 5.3857277 888 -0 1.727876 + 111000 5.4527691 888 -0 1.7435839 + 112000 5.5214505 888 -0 1.7592919 + 113000 5.5892604 888 -0 1.7749998 + 114000 5.6579089 888 -0 1.7907078 + 115000 5.7279007 888 -0 1.8064158 + 116000 5.7971602 888 -0 1.8221237 + 117000 5.867895 888 -0 1.8378317 + 118000 5.9400645 888 -0 1.8535397 + 119000 6.0117635 888 -0 1.8692476 + 120000 6.0851132 888 -0 1.8849556 + 121000 6.1539323 888 -0 1.9006636 + 122000 6.2231605 888 -0 1.9163715 + 123000 6.2930557 888 -0 1.9320795 + 124000 6.3632912 888 -0 1.9477874 + 125000 6.4336358 888 -0 1.9634954 + 126000 6.5042786 888 -0 1.9792034 + 127000 6.5747889 888 -0 1.9949113 + 128000 6.6452984 888 -0 2.0106193 + 129000 6.7169482 888 -0 2.0263273 + 130000 6.7865487 888 -0 2.0420352 + 131000 6.8576956 888 -0 2.0577432 + 132000 6.9296299 888 -0 2.0734512 + 133000 7.0024987 888 -0 2.0891591 + 134000 7.0753126 888 -0 2.1048671 + 135000 7.1492322 888 -0 2.120575 + 136000 7.2243825 888 -0 2.136283 + 137000 7.3005224 888 -0 2.151991 + 138000 7.378849 888 -0 2.1676989 + 139000 7.4574391 888 -0 2.1834069 + 140000 7.5370788 888 -0 2.1991149 + 141000 7.6104683 888 -0 2.2148228 + 142000 7.6840599 888 -0 2.2305308 + 143000 7.7594508 888 -0 2.2462387 + 144000 7.8338839 888 -0 2.2619467 + 145000 7.9104471 888 -0 2.2776547 + 146000 7.9862744 888 -0 2.2933626 + 147000 8.0621903 888 -0 2.3090706 + 148000 8.1403104 888 -0 2.3247786 + 149000 8.2192751 888 -0 2.3404865 + 150000 8.2988877 888 -0 2.3561945 + 151000 8.3771585 888 -0 2.3719025 + 152000 8.4559615 888 -0 2.3876104 + 153000 8.5340116 888 -0 2.4033184 + 154000 8.612764 888 -0 2.4190263 + 155000 8.6925848 888 -0 2.4347343 + 156000 8.7739307 888 -0 2.4504423 + 157000 8.8541471 888 -0 2.4661502 + 158000 8.9371669 888 -0 2.4818582 + 159000 9.0204947 888 -0 2.4975662 + 160000 9.1037153 888 -0 2.5132741 + 161000 9.1860231 888 -0 2.5289821 + 162000 9.2695251 888 -0 2.54469 + 163000 9.3537318 888 -0 2.560398 + 164000 9.4396954 888 -0 2.576106 + 165000 9.5265215 888 -0 2.5918139 + 166000 9.6140047 888 -0 2.6075219 + 167000 9.7019854 888 -0 2.6232299 + 168000 9.7918781 888 -0 2.6389378 + 169000 9.8831043 888 -0 2.6546458 + 170000 9.9785874 1000 -0 2.6703538 + 171000 10.073548 1000 -0 2.6860617 + 172000 10.164183 1000 -0 2.7017697 + 173000 10.256327 1000 -0 2.7174776 + 174000 10.353455 1000 -0 2.7331856 + 175000 10.451392 1000 -0 2.7488936 + 176000 10.549792 1000 -0 2.7646015 + 177000 10.648615 1000 -0 2.7803095 + 178000 10.747357 1000 -0 2.7960175 + 179000 10.84476 1000 -0 2.8117254 + 180000 10.942242 1000 -0 2.8274334 + 181000 11.040635 1000 -0 2.8431414 + 182000 11.139273 1000 -0 2.8588493 + 183000 11.239382 1000 -0 2.8745573 + 184000 11.339673 1000 -0 2.8902652 + 185000 11.441311 1000 -0 2.9059732 + 186000 11.543812 1000 -0 2.9216812 + 187000 11.64542 1000 -0 2.9373891 + 188000 11.74731 1000 -0 2.9530971 + 189000 11.850149 1000 -0 2.9688051 + 190000 11.952154 1000 -0 2.984513 + 191000 12.055857 1000 -0 3.000221 + 192000 12.158418 1000 -0 3.0159289 + 193000 12.261926 1000 -0 3.0316369 + 194000 12.364315 1000 -0 3.0473449 + 195000 12.466776 1000 -0 3.0630528 + 196000 12.568419 1000 -0 3.0787608 + 197000 12.670258 1000 -0 3.0944688 + 198000 12.771091 1000 -0 3.1101767 + 199000 12.873654 1000 -0 3.1258847 + 200000 12.976411 1000 -0 3.1415927 +Loop time of 12.9764 on 4 procs for 200000 steps with 1000 atoms + +Performance: 62922.248 tau/day, 15412.556 timesteps/s, 15.413 Matom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.35493 | 0.65797 | 0.98979 | 36.8 | 5.07 +Neigh | 0.0084865 | 0.011137 | 0.013852 | 2.4 | 0.09 +Comm | 3.7509 | 4.2375 | 4.7882 | 23.1 | 32.66 +Output | 0.0027947 | 0.0036594 | 0.0042822 | 0.9 | 0.03 +Modify | 5.6694 | 6.3746 | 7.0279 | 24.5 | 49.12 +Other | | 1.692 | | | 13.04 + +Nlocal: 250 ave 260 max 242 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 279.25 ave 325 max 232 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 939.75 ave 1397 max 509 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3759 +Ave neighs/atom = 3.759 +Neighbor list builds = 201 +Dangerous builds = 0 +unfix ins +run 200000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.88 | 11.89 Mbytes + Step CPU Atoms KinEng v_theta + 200000 0 1000 1.0071568 3.1415927 + 201000 0.093433184 1000 1.0036239 3.1573006 + 202000 0.18902203 1000 0.99846844 3.1730086 + 203000 0.28432792 1000 0.98236169 3.1887165 + 204000 0.38011419 1000 0.98625572 3.2044245 + 205000 0.47468558 1000 0.9893407 3.2201325 + 206000 0.56918796 1000 1.0012123 3.2358404 + 207000 0.66393867 1000 1.0231892 3.2515484 + 208000 0.75739212 1000 1.0265912 3.2672564 + 209000 0.85184147 1000 1.0190202 3.2829643 + 210000 0.94643219 1000 1.0267754 3.2986723 + 211000 1.0419472 1000 1.0186847 3.3143802 + 212000 1.1365263 1000 1.0159848 3.3300882 + 213000 1.232359 1000 0.99326329 3.3457962 + 214000 1.3262519 1000 0.97263135 3.3615041 + 215000 1.4200243 1000 0.97246409 3.3772121 + 216000 1.5161944 1000 0.96000626 3.3929201 + 217000 1.6118944 1000 0.95730432 3.408628 + 218000 1.7110719 1000 0.95605591 3.424336 + 219000 1.8103017 1000 0.94983 3.440044 + 220000 1.9104019 1000 0.95291888 3.4557519 + 221000 2.0104337 1000 0.93612997 3.4714599 + 222000 2.1116636 1000 0.93414081 3.4871678 + 223000 2.2119333 1000 0.93321246 3.5028758 + 224000 2.3141 1000 0.93026943 3.5185838 + 225000 2.4159209 1000 0.930478 3.5342917 + 226000 2.5183511 1000 0.92909096 3.5499997 + 227000 2.6187905 1000 0.92308495 3.5657077 + 228000 2.7162318 1000 0.91075986 3.5814156 + 229000 2.8156901 1000 0.9006662 3.5971236 + 230000 2.9175496 1000 0.88869212 3.6128316 + 231000 3.0178436 1000 0.8877611 3.6285395 + 232000 3.1199496 1000 0.89409636 3.6442475 + 233000 3.2221471 1000 0.90866091 3.6599554 + 234000 3.3254883 1000 0.90454601 3.6756634 + 235000 3.4290048 1000 0.89408327 3.6913714 + 236000 3.5311688 1000 0.8881044 3.7070793 + 237000 3.6334192 1000 0.89322168 3.7227873 + 238000 3.7368611 1000 0.89018045 3.7384953 + 239000 3.8423369 1000 0.88771268 3.7542032 + 240000 3.9476493 1000 0.88957717 3.7699112 + 241000 4.0539657 1000 0.89362036 3.7856191 + 242000 4.16111 1000 0.90967472 3.8013271 + 243000 4.2703542 1000 0.91366381 3.8170351 + 244000 4.3773387 1000 0.9150959 3.832743 + 245000 4.4845495 1000 0.92725789 3.848451 + 246000 4.5930315 1000 0.93024722 3.864159 + 247000 4.7046291 1000 0.93297974 3.8798669 + 248000 4.8170945 1000 0.94755869 3.8955749 + 249000 4.9268016 1000 0.94761679 3.9112829 + 250000 5.0368647 1000 0.92701064 3.9269908 + 251000 5.1471839 1000 0.91365252 3.9426988 + 252000 5.2579805 1000 0.90918381 3.9584067 + 253000 5.3685628 1000 0.90612685 3.9741147 + 254000 5.4809889 1000 0.90352142 3.9898227 + 255000 5.5948165 1000 0.90421567 4.0055306 + 256000 5.7098724 1000 0.90024688 4.0212386 + 257000 5.8267005 1000 0.88540341 4.0369466 + 258000 5.9410582 1000 0.87890423 4.0526545 + 259000 6.0566794 1000 0.86833748 4.0683625 + 260000 6.1707105 1000 0.85465694 4.0840704 + 261000 6.2863098 1000 0.83941242 4.0997784 + 262000 6.4015542 1000 0.81790404 4.1154864 + 263000 6.5166913 1000 0.82284562 4.1311943 + 264000 6.6306328 1000 0.80961447 4.1469023 + 265000 6.7436467 1000 0.80567073 4.1626103 + 266000 6.855163 1000 0.79577448 4.1783182 + 267000 6.9684761 1000 0.78489106 4.1940262 + 268000 7.0840143 1000 0.77348757 4.2097342 + 269000 7.1995596 1000 0.76606696 4.2254421 + 270000 7.3149459 1000 0.7649744 4.2411501 + 271000 7.4296104 1000 0.76050309 4.256858 + 272000 7.545919 1000 0.75378759 4.272566 + 273000 7.6616623 1000 0.75633811 4.288274 + 274000 7.7787912 1000 0.75703106 4.3039819 + 275000 7.8956703 1000 0.75227453 4.3196899 + 276000 8.0137649 1000 0.76003902 4.3353979 + 277000 8.1334933 1000 0.76274661 4.3511058 + 278000 8.2489616 1000 0.75888482 4.3668138 + 279000 8.3645369 1000 0.75071875 4.3825218 + 280000 8.4781847 1000 0.75454927 4.3982297 + 281000 8.5925071 1000 0.75617824 4.4139377 + 282000 8.7079255 1000 0.75230835 4.4296456 + 283000 8.8225434 1000 0.75417571 4.4453536 + 284000 8.9358224 1000 0.74559345 4.4610616 + 285000 9.0494588 1000 0.73274661 4.4767695 + 286000 9.1624226 1000 0.72385193 4.4924775 + 287000 9.2738683 1000 0.72398899 4.5081855 + 288000 9.3858476 1000 0.72009027 4.5238934 + 289000 9.496472 1000 0.72026686 4.5396014 + 290000 9.6064673 1000 0.72330145 4.5553093 + 291000 9.7157088 1000 0.71630656 4.5710173 + 292000 9.8251432 1000 0.71089192 4.5867253 + 293000 9.9340203 1000 0.70584923 4.6024332 + 294000 10.041427 1000 0.71350398 4.6181412 + 295000 10.150066 1000 0.72781836 4.6338492 + 296000 10.258912 1000 0.72285512 4.6495571 + 297000 10.368299 1000 0.71649517 4.6652651 + 298000 10.480058 1000 0.71132209 4.6809731 + 299000 10.592962 1000 0.73602072 4.696681 + 300000 10.706549 1000 0.74400837 4.712389 + 301000 10.818871 1000 0.76618562 4.7280969 + 302000 10.930873 1000 0.77476041 4.7438049 + 303000 11.040635 1000 0.77124283 4.7595129 + 304000 11.150729 1000 0.7625748 4.7752208 + 305000 11.260184 1000 0.74979361 4.7909288 + 306000 11.36913 1000 0.74515733 4.8066368 + 307000 11.477137 1000 0.74302741 4.8223447 + 308000 11.584107 1000 0.73732959 4.8380527 + 309000 11.692852 1000 0.73368237 4.8537606 + 310000 11.800777 1000 0.72374292 4.8694686 + 311000 11.906901 1000 0.72107784 4.8851766 + 312000 12.015001 1000 0.72944426 4.9008845 + 313000 12.122634 1000 0.73958637 4.9165925 + 314000 12.231473 1000 0.75160847 4.9323005 + 315000 12.343728 1000 0.74419683 4.9480084 + 316000 12.455114 1000 0.74652593 4.9637164 + 317000 12.564048 1000 0.74933482 4.9794244 + 318000 12.672355 1000 0.74200509 4.9951323 + 319000 12.778931 1000 0.7346024 5.0108403 + 320000 12.886067 1000 0.72806145 5.0265482 + 321000 12.993743 1000 0.72147888 5.0422562 + 322000 13.101955 1000 0.71460041 5.0579642 + 323000 13.212177 1000 0.70255075 5.0736721 + 324000 13.322528 1000 0.70640327 5.0893801 + 325000 13.435038 1000 0.70643428 5.1050881 + 326000 13.545443 1000 0.69751794 5.120796 + 327000 13.657538 1000 0.69035108 5.136504 + 328000 13.770475 1000 0.68068243 5.152212 + 329000 13.883136 1000 0.69123492 5.1679199 + 330000 13.995043 1000 0.70326515 5.1836279 + 331000 14.109604 1000 0.70551726 5.1993358 + 332000 14.222995 1000 0.70514444 5.2150438 + 333000 14.336604 1000 0.71102045 5.2307518 + 334000 14.44933 1000 0.71336747 5.2464597 + 335000 14.56056 1000 0.70816388 5.2621677 + 336000 14.67143 1000 0.69502472 5.2778757 + 337000 14.783295 1000 0.69314289 5.2935836 + 338000 14.893816 1000 0.68565794 5.3092916 + 339000 15.005631 1000 0.67268053 5.3249995 + 340000 15.119406 1000 0.68313196 5.3407075 + 341000 15.233786 1000 0.68782815 5.3564155 + 342000 15.349691 1000 0.6989326 5.3721234 + 343000 15.466599 1000 0.694926 5.3878314 + 344000 15.583585 1000 0.7006474 5.4035394 + 345000 15.702299 1000 0.70783177 5.4192473 + 346000 15.819367 1000 0.71334276 5.4349553 + 347000 15.935892 1000 0.72917419 5.4506633 + 348000 16.051074 1000 0.74315705 5.4663712 + 349000 16.165316 1000 0.76731311 5.4820792 + 350000 16.281794 1000 0.79761434 5.4977871 + 351000 16.397615 1000 0.80447724 5.5134951 + 352000 16.514271 1000 0.80118728 5.5292031 + 353000 16.632427 1000 0.77990459 5.544911 + 354000 16.750052 1000 0.76453299 5.560619 + 355000 16.868875 1000 0.76538392 5.576327 + 356000 16.985762 1000 0.76310698 5.5920349 + 357000 17.103471 1000 0.75897095 5.6077429 + 358000 17.223037 1000 0.75071115 5.6234508 + 359000 17.340073 1000 0.74034801 5.6391588 + 360000 17.457867 1000 0.72671924 5.6548668 + 361000 17.57503 1000 0.72111017 5.6705747 + 362000 17.69138 1000 0.71875181 5.6862827 + 363000 17.808661 1000 0.71469706 5.7019907 + 364000 17.925895 1000 0.70470493 5.7176986 + 365000 18.042976 1000 0.70863047 5.7334066 + 366000 18.162079 1000 0.70850561 5.7491146 + 367000 18.283911 1000 0.71413452 5.7648225 + 368000 18.407692 1000 0.71314184 5.7805305 + 369000 18.53068 1000 0.71309549 5.7962384 + 370000 18.652767 1000 0.71132937 5.8119464 + 371000 18.772131 1000 0.70788039 5.8276544 + 372000 18.892439 1000 0.71780071 5.8433623 + 373000 19.012886 1000 0.72352571 5.8590703 + 374000 19.132857 1000 0.71723739 5.8747783 + 375000 19.25312 1000 0.71556941 5.8904862 + 376000 19.372783 1000 0.70935312 5.9061942 + 377000 19.493215 1000 0.71551157 5.9219022 + 378000 19.614604 1000 0.7235163 5.9376101 + 379000 19.735704 1000 0.73896421 5.9533181 + 380000 19.856219 1000 0.74906169 5.969026 + 381000 19.974782 1000 0.75303336 5.984734 + 382000 20.093831 1000 0.75359492 6.000442 + 383000 20.213075 1000 0.75579354 6.0161499 + 384000 20.334366 1000 0.75178368 6.0318579 + 385000 20.455027 1000 0.74412159 6.0475659 + 386000 20.574847 1000 0.7360955 6.0632738 + 387000 20.691183 1000 0.73461103 6.0789818 + 388000 20.80664 1000 0.72496617 6.0946897 + 389000 20.92229 1000 0.7219047 6.1103977 + 390000 21.037387 1000 0.71837013 6.1261057 + 391000 21.152412 1000 0.71495923 6.1418136 + 392000 21.267451 1000 0.71436707 6.1575216 + 393000 21.382024 1000 0.71447834 6.1732296 + 394000 21.496952 1000 0.71334298 6.1889375 + 395000 21.611699 1000 0.71510229 6.2046455 + 396000 21.726328 1000 0.7121714 6.2203535 + 397000 21.840614 1000 0.70818894 6.2360614 + 398000 21.955122 1000 0.70059455 6.2517694 + 399000 22.068714 1000 0.69960089 6.2674773 + 400000 22.182962 1000 0.70261998 6.2831853 +Loop time of 22.183 on 4 procs for 200000 steps with 1000 atoms + +Performance: 36807.772 tau/day, 9015.918 timesteps/s, 9.016 Matom-step/s +95.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1609 | 2.0592 | 2.957 | 61.9 | 9.28 +Neigh | 0.013526 | 0.018287 | 0.022861 | 3.3 | 0.08 +Comm | 7.707 | 8.9501 | 10.214 | 41.1 | 40.35 +Output | 0.0027437 | 0.0039021 | 0.0045769 | 1.1 | 0.02 +Modify | 7.9431 | 9.4082 | 10.711 | 40.5 | 42.41 +Other | | 1.743 | | | 7.86 + +Nlocal: 250 ave 258 max 241 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 412 ave 492 max 332 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1258.5 ave 1588 max 953 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 5034 +Ave neighs/atom = 5.034 +Neighbor list builds = 159 +Dangerous builds = 0 +Total wall time: 0:00:35 diff --git a/examples/granular/log.28Mar23.pour.drum.g++.1 b/examples/granular/log.27Jun24.pour.drum.g++.1 similarity index 75% rename from examples/granular/log.28Mar23.pour.drum.g++.1 rename to examples/granular/log.27Jun24.pour.drum.g++.1 index 4d6744101a..b634481bb3 100644 --- a/examples/granular/log.28Mar23.pour.drum.g++.1 +++ b/examples/granular/log.27Jun24.pour.drum.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -92,13 +92,11 @@ fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 comm_modify vel yes @@ -126,6 +124,8 @@ dynamic group delgroup defined run 2000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 9396 every 2449 steps, 2000 by step 1 +Particle insertion: 9396 every 2449 steps, 2000 by step 1 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -135,7 +135,7 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes @@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 2.86367 on 1 procs for 2000 steps with 4000 atoms +Loop time of 2.46916 on 1 procs for 2000 steps with 4000 atoms -Performance: 60342.153 tau/day, 698.405 timesteps/s, 2.794 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 69983.324 tau/day, 809.992 timesteps/s, 3.240 Matom-step/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 12.74 -Neigh | 1.0694 | 1.0694 | 1.0694 | 0.0 | 37.35 -Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 1.52 -Output | 0.00054587 | 0.00054587 | 0.00054587 | 0.0 | 0.02 -Modify | 1.3281 | 1.3281 | 1.3281 | 0.0 | 46.38 -Other | | 0.05731 | | | 2.00 +Pair | 0.32379 | 0.32379 | 0.32379 | 0.0 | 13.11 +Neigh | 0.98775 | 0.98775 | 0.98775 | 0.0 | 40.00 +Comm | 0.03762 | 0.03762 | 0.03762 | 0.0 | 1.52 +Output | 0.0004273 | 0.0004273 | 0.0004273 | 0.0 | 0.02 +Modify | 1.0824 | 1.0824 | 1.0824 | 0.0 | 43.84 +Other | | 0.03719 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -213,60 +213,60 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Atoms KinEng v_theta 2000 4000 59.748184 0 - 2100 4000 47.337202 0.031415927 - 2200 4000 33.303567 0.062831853 - 2300 4000 24.246806 0.09424778 - 2400 4000 17.165844 0.12566371 - 2500 4000 18.415922 0.15707963 - 2600 4000 17.3084 0.18849556 - 2700 4000 15.985202 0.21991149 - 2800 4000 14.084599 0.25132741 - 2900 4000 11.526622 0.28274334 - 3000 4000 8.9364793 0.31415927 - 3100 4000 6.844209 0.34557519 - 3200 4000 5.8243926 0.37699112 - 3300 4000 5.5616671 0.40840704 - 3400 4000 5.7219459 0.43982297 - 3500 4000 6.2482952 0.4712389 - 3600 4000 6.396804 0.50265482 - 3700 4000 6.6017236 0.53407075 - 3800 4000 6.684913 0.56548668 - 3900 4000 6.5988588 0.5969026 - 4000 4000 6.4839456 0.62831853 - 4100 4000 6.104233 0.65973446 - 4200 4000 5.6021757 0.69115038 - 4300 4000 4.9670639 0.72256631 - 4400 4000 4.3298233 0.75398224 - 4500 4000 3.8833884 0.78539816 - 4600 4000 3.4626401 0.81681409 - 4700 4000 3.0367615 0.84823002 - 4800 4000 2.762543 0.87964594 - 4900 4000 2.5627778 0.91106187 - 5000 4000 2.4007014 0.9424778 -Loop time of 9.68472 on 1 procs for 3000 steps with 4000 atoms + 2100 4000 47.350194 0.031415927 + 2200 4000 33.365489 0.062831853 + 2300 4000 24.167007 0.09424778 + 2400 4000 17.169385 0.12566371 + 2500 4000 18.361204 0.15707963 + 2600 4000 17.259574 0.18849556 + 2700 4000 16.022776 0.21991149 + 2800 4000 14.177071 0.25132741 + 2900 4000 11.594949 0.28274334 + 3000 4000 8.8305692 0.31415927 + 3100 4000 6.777187 0.34557519 + 3200 4000 5.7660641 0.37699112 + 3300 4000 5.6477598 0.40840704 + 3400 4000 5.7778867 0.43982297 + 3500 4000 6.1873342 0.4712389 + 3600 4000 6.2232869 0.50265482 + 3700 4000 6.3635239 0.53407075 + 3800 4000 6.523255 0.56548668 + 3900 4000 6.5008528 0.5969026 + 4000 4000 6.2394922 0.62831853 + 4100 4000 5.9742801 0.65973446 + 4200 4000 5.3949422 0.69115038 + 4300 4000 4.9123859 0.72256631 + 4400 4000 4.3863176 0.75398224 + 4500 4000 3.8729959 0.78539816 + 4600 4000 3.4734137 0.81681409 + 4700 4000 3.0478845 0.84823002 + 4800 4000 2.8232582 0.87964594 + 4900 4000 2.6314234 0.91106187 + 5000 4000 2.429883 0.9424778 +Loop time of 8.26731 on 1 procs for 3000 steps with 4000 atoms -Performance: 26763.820 tau/day, 309.766 timesteps/s, 1.239 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 31352.411 tau/day, 362.875 timesteps/s, 1.452 Matom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.2753 | 3.2753 | 3.2753 | 0.0 | 33.82 -Neigh | 2.2272 | 2.2272 | 2.2272 | 0.0 | 23.00 -Comm | 0.068198 | 0.068198 | 0.068198 | 0.0 | 0.70 -Output | 0.0008788 | 0.0008788 | 0.0008788 | 0.0 | 0.01 -Modify | 4.0327 | 4.0327 | 4.0327 | 0.0 | 41.64 -Other | | 0.08047 | | | 0.83 +Pair | 2.9751 | 2.9751 | 2.9751 | 0.0 | 35.99 +Neigh | 2.0918 | 2.0918 | 2.0918 | 0.0 | 25.30 +Comm | 0.059511 | 0.059511 | 0.059511 | 0.0 | 0.72 +Output | 0.0007014 | 0.0007014 | 0.0007014 | 0.0 | 0.01 +Modify | 3.0819 | 3.0819 | 3.0819 | 0.0 | 37.28 +Other | | 0.05826 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 364 ave 364 max 364 min +Nghost: 353 ave 353 max 353 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 12973 ave 12973 max 12973 min +Neighs: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 12973 -Ave neighs/atom = 3.24325 -Neighbor list builds = 1274 +Total # of neighbors = 12970 +Ave neighs/atom = 3.2425 +Neighbor list builds = 1236 Dangerous builds = 130 -Total wall time: 0:00:12 +Total wall time: 0:00:10 diff --git a/examples/granular/log.28Mar23.pour.drum.g++.4 b/examples/granular/log.27Jun24.pour.drum.g++.4 similarity index 89% rename from examples/granular/log.28Mar23.pour.drum.g++.4 rename to examples/granular/log.27Jun24.pour.drum.g++.4 index 059e6b848f..b4d8176283 100644 --- a/examples/granular/log.28Mar23.pour.drum.g++.4 +++ b/examples/granular/log.27Jun24.pour.drum.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -92,13 +92,11 @@ fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 comm_modify vel yes @@ -126,6 +124,8 @@ dynamic group delgroup defined run 2000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 9396 every 2449 steps, 2000 by step 1 +Particle insertion: 9396 every 2449 steps, 2000 by step 1 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -135,7 +135,7 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes @@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 0.748557 on 4 procs for 2000 steps with 4000 atoms +Loop time of 0.717368 on 4 procs for 2000 steps with 4000 atoms -Performance: 230844.044 tau/day, 2671.806 timesteps/s, 10.687 Matom-step/s -97.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 240880.647 tau/day, 2787.970 timesteps/s, 11.152 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.06941 | 0.071981 | 0.074417 | 0.7 | 9.62 -Neigh | 0.16177 | 0.16555 | 0.17093 | 0.8 | 22.12 -Comm | 0.090638 | 0.10803 | 0.12219 | 4.1 | 14.43 -Output | 0.00028818 | 0.00034597 | 0.0004604 | 0.0 | 0.05 -Modify | 0.36474 | 0.3754 | 0.38959 | 1.7 | 50.15 -Other | | 0.02725 | | | 3.64 +Pair | 0.066314 | 0.069313 | 0.072824 | 0.9 | 9.66 +Neigh | 0.17091 | 0.17659 | 0.18316 | 1.2 | 24.62 +Comm | 0.090794 | 0.10277 | 0.11691 | 3.3 | 14.33 +Output | 0.00026021 | 0.00028548 | 0.00031629 | 0.0 | 0.04 +Modify | 0.33724 | 0.3471 | 0.35578 | 1.1 | 48.39 +Other | | 0.02131 | | | 2.97 Nlocal: 1000 ave 1011 max 989 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -243,20 +243,20 @@ Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes 4800 4000 2.6544181 0.87964594 4900 4000 2.4465164 0.91106187 5000 4000 2.2332401 0.9424778 -Loop time of 2.5078 on 4 procs for 3000 steps with 4000 atoms +Loop time of 2.47988 on 4 procs for 3000 steps with 4000 atoms -Performance: 103357.584 tau/day, 1196.268 timesteps/s, 4.785 Matom-step/s -98.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 104520.996 tau/day, 1209.734 timesteps/s, 4.839 Matom-step/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.54095 | 0.71709 | 0.87542 | 14.0 | 28.59 -Neigh | 0.36061 | 0.42976 | 0.50378 | 7.7 | 17.14 -Comm | 0.17653 | 0.42898 | 0.69006 | 27.8 | 17.11 -Output | 0.00074969 | 0.0013183 | 0.0019347 | 1.2 | 0.05 -Modify | 0.70535 | 0.80409 | 0.91217 | 8.2 | 32.06 -Other | | 0.1266 | | | 5.05 +Pair | 0.51755 | 0.69165 | 0.84951 | 14.2 | 27.89 +Neigh | 0.37557 | 0.44168 | 0.51371 | 7.4 | 17.81 +Comm | 0.17182 | 0.42275 | 0.67979 | 27.7 | 17.05 +Output | 0.00061419 | 0.0013055 | 0.0020239 | 1.4 | 0.05 +Modify | 0.69708 | 0.79942 | 0.90438 | 8.2 | 32.24 +Other | | 0.1231 | | | 4.96 Nlocal: 1000 ave 1311 max 689 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.1 b/examples/granular/log.27Jun24.pour.flatwall.g++.1 similarity index 58% rename from examples/granular/log.28Mar23.pour.flatwall.g++.1 rename to examples/granular/log.27Jun24.pour.flatwall.g++.1 index 0879b2ae13..e9c79f57d4 100644 --- a/examples/granular/log.28Mar23.pour.flatwall.g++.1 +++ b/examples/granular/log.27Jun24.pour.flatwall.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -70,13 +70,11 @@ fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 neighbor ${skin} bin neighbor 0.15 bin @@ -94,6 +92,8 @@ timestep 0.001 run 5000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 562 every 1732 steps, 1500 by step 3465 +Particle insertion: 562 every 1732 steps, 1500 by step 3465 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -103,93 +103,91 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 400 1498 -0 - 500 1498 -0 - 600 1498 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 700 2275 -0 - 800 2275 -0 - 900 2275 -0 - 1000 2275 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1100 2954 -0 - 1200 2954 -0 - 1300 2954 -0 - 1400 3000 -0 - 1500 3000 -0 - 1600 3000 -0 - 1700 3000 -0 - 1800 3000 -0 - 1900 3000 -0 - 2000 3000 -0 - 2100 3000 -0 - 2200 3000 -0 - 2300 3000 -0 - 2400 3000 -0 - 2500 3000 -0 - 2600 3000 -0 - 2700 3000 -0 - 2800 3000 -0 - 2900 3000 -0 - 3000 3000 -0 - 3100 3000 -0 - 3200 3000 -0 - 3300 3000 -0 - 3400 3000 -0 - 3500 3000 -0 - 3600 3000 -0 - 3700 3000 -0 - 3800 3000 -0 - 3900 3000 -0 - 4000 3000 -0 - 4100 3000 -0 - 4200 3000 -0 - 4300 3000 -0 - 4400 3000 -0 - 4500 3000 -0 - 4600 3000 -0 - 4700 3000 -0 - 4800 3000 -0 - 4900 3000 -0 - 5000 3000 -0 -Loop time of 10.8677 on 1 procs for 5000 steps with 3000 atoms + 400 926 -0 + 500 926 -0 + 600 926 -0 + 700 926 -0 + 800 926 -0 + 900 926 -0 + 1000 926 -0 + 1100 926 -0 + 1200 926 -0 + 1300 926 -0 + 1400 926 -0 + 1500 926 -0 + 1600 926 -0 + 1700 926 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1800 1882 -0 + 1900 1882 -0 + 2000 1882 -0 + 2100 1882 -0 + 2200 1882 -0 + 2300 1882 -0 + 2400 1882 -0 + 2500 1882 -0 + 2600 1882 -0 + 2700 1882 -0 + 2800 1882 -0 + 2900 1882 -0 + 3000 1882 -0 + 3100 1882 -0 + 3200 1882 -0 + 3300 1882 -0 + 3400 1882 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 3500 2849 -0 + 3600 2849 -0 + 3700 2849 -0 + 3800 2849 -0 + 3900 2849 -0 + 4000 2849 -0 + 4100 2849 -0 + 4200 2849 -0 + 4300 2849 -0 + 4400 2849 -0 + 4500 2849 -0 + 4600 2849 -0 + 4700 2849 -0 + 4800 2849 -0 + 4900 2849 -0 + 5000 2849 -0 +Loop time of 5.10849 on 1 procs for 5000 steps with 2849 atoms -Performance: 39750.725 tau/day, 460.078 timesteps/s, 1.380 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 84565.099 tau/day, 978.763 timesteps/s, 2.788 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.0086 | 8.0086 | 8.0086 | 0.0 | 73.69 -Neigh | 1.3537 | 1.3537 | 1.3537 | 0.0 | 12.46 -Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 0.58 -Output | 0.0010708 | 0.0010708 | 0.0010708 | 0.0 | 0.01 -Modify | 1.3723 | 1.3723 | 1.3723 | 0.0 | 12.63 -Other | | 0.06891 | | | 0.63 +Pair | 3.4951 | 3.4951 | 3.4951 | 0.0 | 68.42 +Neigh | 0.84792 | 0.84792 | 0.84792 | 0.0 | 16.60 +Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 0.66 +Output | 0.00063957 | 0.00063957 | 0.00063957 | 0.0 | 0.01 +Modify | 0.69872 | 0.69872 | 0.69872 | 0.0 | 13.68 +Other | | 0.03268 | | | 0.64 -Nlocal: 3000 ave 3000 max 3000 min +Nlocal: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 477 ave 477 max 477 min +Nghost: 325 ave 325 max 325 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 16725 ave 16725 max 16725 min +Neighs: 12243 ave 12243 max 12243 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 16725 -Ave neighs/atom = 5.575 -Neighbor list builds = 1109 +Total # of neighbors = 12243 +Ave neighs/atom = 4.2972973 +Neighbor list builds = 1275 Dangerous builds = 0 -Total wall time: 0:00:10 +Total wall time: 0:00:05 diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.4 b/examples/granular/log.27Jun24.pour.flatwall.g++.4 similarity index 57% rename from examples/granular/log.28Mar23.pour.flatwall.g++.4 rename to examples/granular/log.27Jun24.pour.flatwall.g++.4 index fd49a05b6c..613be3fb99 100644 --- a/examples/granular/log.28Mar23.pour.flatwall.g++.4 +++ b/examples/granular/log.27Jun24.pour.flatwall.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -70,13 +70,11 @@ fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 neighbor ${skin} bin neighbor 0.15 bin @@ -94,6 +92,8 @@ timestep 0.001 run 5000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 562 every 1732 steps, 1500 by step 3465 +Particle insertion: 562 every 1732 steps, 1500 by step 3465 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -103,93 +103,91 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 400 1498 -0 - 500 1498 -0 - 600 1498 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 700 2275 -0 - 800 2275 -0 - 900 2275 -0 - 1000 2275 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1100 2954 -0 - 1200 2954 -0 - 1300 2954 -0 - 1400 3000 -0 - 1500 3000 -0 - 1600 3000 -0 - 1700 3000 -0 - 1800 3000 -0 - 1900 3000 -0 - 2000 3000 -0 - 2100 3000 -0 - 2200 3000 -0 - 2300 3000 -0 - 2400 3000 -0 - 2500 3000 -0 - 2600 3000 -0 - 2700 3000 -0 - 2800 3000 -0 - 2900 3000 -0 - 3000 3000 -0 - 3100 3000 -0 - 3200 3000 -0 - 3300 3000 -0 - 3400 3000 -0 - 3500 3000 -0 - 3600 3000 -0 - 3700 3000 -0 - 3800 3000 -0 - 3900 3000 -0 - 4000 3000 -0 - 4100 3000 -0 - 4200 3000 -0 - 4300 3000 -0 - 4400 3000 -0 - 4500 3000 -0 - 4600 3000 -0 - 4700 3000 -0 - 4800 3000 -0 - 4900 3000 -0 - 5000 3000 -0 -Loop time of 4.13223 on 4 procs for 5000 steps with 3000 atoms + 400 926 -0 + 500 926 -0 + 600 926 -0 + 700 926 -0 + 800 926 -0 + 900 926 -0 + 1000 926 -0 + 1100 926 -0 + 1200 926 -0 + 1300 926 -0 + 1400 926 -0 + 1500 926 -0 + 1600 926 -0 + 1700 926 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1800 1882 -0 + 1900 1882 -0 + 2000 1882 -0 + 2100 1882 -0 + 2200 1882 -0 + 2300 1882 -0 + 2400 1882 -0 + 2500 1882 -0 + 2600 1882 -0 + 2700 1882 -0 + 2800 1882 -0 + 2900 1882 -0 + 3000 1882 -0 + 3100 1882 -0 + 3200 1882 -0 + 3300 1882 -0 + 3400 1882 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 3500 2849 -0 + 3600 2849 -0 + 3700 2849 -0 + 3800 2849 -0 + 3900 2849 -0 + 4000 2849 -0 + 4100 2849 -0 + 4200 2849 -0 + 4300 2849 -0 + 4400 2849 -0 + 4500 2849 -0 + 4600 2849 -0 + 4700 2849 -0 + 4800 2849 -0 + 4900 2849 -0 + 5000 2849 -0 +Loop time of 2.29763 on 4 procs for 5000 steps with 2849 atoms -Performance: 104544.144 tau/day, 1210.002 timesteps/s, 3.630 Matom-step/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 188019.846 tau/day, 2176.156 timesteps/s, 6.200 Matom-step/s +99.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.85927 | 1.7572 | 2.6929 | 62.8 | 42.52 -Neigh | 0.19818 | 0.26863 | 0.34064 | 11.8 | 6.50 -Comm | 0.2647 | 1.3123 | 2.3283 | 79.9 | 31.76 -Output | 0.00061316 | 0.00082693 | 0.0011984 | 0.0 | 0.02 -Modify | 0.69024 | 0.74011 | 0.783 | 3.9 | 17.91 -Other | | 0.05316 | | | 1.29 +Pair | 0.38295 | 0.832 | 1.3838 | 49.2 | 36.21 +Neigh | 0.13581 | 0.1818 | 0.24052 | 10.9 | 7.91 +Comm | 0.21418 | 0.83972 | 1.3498 | 56.1 | 36.55 +Output | 0.00049029 | 0.00061201 | 0.00074711 | 0.0 | 0.03 +Modify | 0.37843 | 0.41232 | 0.44468 | 4.0 | 17.95 +Other | | 0.03117 | | | 1.36 -Nlocal: 750 ave 1038 max 458 min +Nlocal: 712.25 ave 891 max 538 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 456.75 ave 516 max 411 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 4186.25 ave 6316 max 1939 min +Nghost: 420.25 ave 451 max 381 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 3050.75 ave 4663 max 1564 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 16745 -Ave neighs/atom = 5.5816667 -Neighbor list builds = 1116 +Total # of neighbors = 12203 +Ave neighs/atom = 4.2832573 +Neighbor list builds = 1282 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/granular/log.27Jun24.pour.heat.g++.1 b/examples/granular/log.27Jun24.pour.heat.g++.1 new file mode 100644 index 0000000000..d09a9666ab --- /dev/null +++ b/examples/granular/log.27Jun24.pour.heat.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour one types of particles into cylinder and oscillate +# temperature of the bottom plate + +variable name string heat_plate + +atom_style sphere +units lj + +############################################### +# Geometry-related parameters +############################################### + +variable boxx equal 10 +variable boxy equal 10 +variable boxz equal 50 + +variable drum_rad equal ${boxx}*0.5 +variable drum_rad equal 10*0.5 +variable drum_height equal 30 + +variable xc equal 0.5*${boxx} +variable xc equal 0.5*10 +variable yc equal 0.5*${boxx} +variable yc equal 0.5*10 +variable zc equal 0.5*${boxz} +variable zc equal 0.5*50 + +############################################### +# Particle-related parameters +############################################### +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*0.5 + +variable dens equal 1.0 + +variable skin equal 0.4*${rhi} +variable skin equal 0.4*0.5 + +############# +processors * * 1 +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 10 0 ${boxz} +region boxreg block 0 10 0 10 0 50 +create_box 2 boxreg +Created orthogonal box = (0 0 0) to (10 10 50) + 1 by 1 by 1 MPI processor grid +change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 + +region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 30 side in +region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in +region bottom_wall plane 5 ${yc} 0 0 0 1 side in +region bottom_wall plane 5 5 0 0 0 1 side in + +region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 30 ${boxz} +region insreg cylinder z 5 5 4.45 30 50 + +fix 0 all property/atom temperature heatflow +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205) +fix 1 all balance 100 1.0 shift xy 5 1.1 +fix 2 all nve/sphere +fix 3 all heat/flow constant 1.0 +fix grav all gravity 10 vector 0 0 -1 +fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 +fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 + +comm_modify vel yes + +neighbor ${skin} bin +neighbor 0.2 bin +neigh_modify delay 0 every 1 check yes + +variable oscillate equal 1.0*sin(step*0.0001) + +fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall +fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate + +thermo_style custom step atoms ke pxx pyy pzz +thermo_modify lost warn +thermo 100 + +timestep 0.001 + +compute 1 all property/atom temperature heatflow +#dump 1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*] + +run 100000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.2 + ghost atom cutoff = 1.2 + binsize = 0.6, bins = 17 17 84 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes + Step Atoms KinEng Pxx Pyy Pzz + 0 0 -0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 536 -0 0 0 7.4220499 + 200 536 -0 0 0 10.753096 + 300 536 -0 0 0 13.500241 + 400 536 -0 0 0 18.036636 + 500 536 -0 0 0 21.669269 + 600 536 -0 0 0 25.794277 + 700 536 -0 0.036728411 0.03359373 24.224864 + 800 536 -0 0.21062609 0.26430303 25.376901 + 900 536 -0 0.26668829 0.20265866 25.658924 + 1000 536 -0 0.39065235 0.60669031 26.763499 + 1100 536 -0 0.69933284 0.71982789 26.225375 + 1200 536 -0 0.41577691 0.42256255 24.911833 + 1300 536 -0 0.34365998 0.63004232 25.749448 + 1400 536 -0 0.91213774 1.2145317 22.920251 + 1500 536 -0 0.54726452 0.897705 22.553668 + 1600 536 -0 0.91615466 0.77555664 21.525841 + 1700 536 -0 1.0051938 0.97676595 20.94176 + 1800 536 -0 1.1478423 1.1773124 20.249603 + 1900 536 -0 1.0337276 0.96821449 21.000233 + 2000 536 -0 1.2071746 1.0543682 19.716919 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 2100 1056 -0 1.6914999 2.1024908 23.300848 + 2200 1056 -0 1.0763038 0.99766028 21.476739 + 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4.7265194 5.3149489 + 98400 2000 -0 4.7118355 4.7265117 5.3149454 + 98500 2000 -0 4.7117997 4.7265033 5.3149399 + 98600 2000 -0 4.7117657 4.7264948 5.3149329 + 98700 2000 -0 4.7117349 4.7264865 5.3149249 + 98800 2000 -0 4.7117083 4.7264789 5.3149168 + 98900 2000 -0 4.7116867 4.7264725 5.3149092 + 99000 2000 -0 4.7116701 4.7264674 5.3149024 + 99100 2000 -0 4.7116587 4.7264638 5.314897 + 99200 2000 -0 4.7116522 4.7264618 5.3148931 + 99300 2000 -0 4.7116505 4.7264615 5.3148909 + 99400 2000 -0 4.7116535 4.7264628 5.3148901 + 99500 2000 -0 4.7116615 4.7264657 5.3148914 + 99600 2000 -0 4.7116745 4.7264702 5.314894 + 99700 2000 -0 4.7116925 4.7264763 5.3148978 + 99800 2000 -0 4.7117158 4.7264836 5.3149028 + 99900 2000 -0 4.7117441 4.7264921 5.3149082 + 100000 2000 -0 4.7117767 4.7265013 5.3149134 +Loop time of 81.8199 on 1 procs for 100000 steps with 2000 atoms + +Performance: 105597.755 tau/day, 1222.196 timesteps/s, 2.444 Matom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 60.627 | 60.627 | 60.627 | 0.0 | 74.10 +Neigh | 3.677 | 3.677 | 3.677 | 0.0 | 4.49 +Comm | 1.2623 | 1.2623 | 1.2623 | 0.0 | 1.54 +Output | 0.022348 | 0.022348 | 0.022348 | 0.0 | 0.03 +Modify | 15.673 | 15.673 | 15.673 | 0.0 | 19.15 +Other | | 0.5582 | | | 0.68 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 520 ave 520 max 520 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9693 ave 9693 max 9693 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9693 +Ave neighs/atom = 4.8465 +Neighbor list builds = 5282 +Dangerous builds = 0 + +Total wall time: 0:01:21 diff --git a/examples/granular/log.27Jun24.pour.heat.g++.4 b/examples/granular/log.27Jun24.pour.heat.g++.4 new file mode 100644 index 0000000000..774ce25b45 --- /dev/null +++ b/examples/granular/log.27Jun24.pour.heat.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour one types of particles into cylinder and oscillate +# temperature of the bottom plate + +variable name string heat_plate + +atom_style sphere +units lj + +############################################### +# Geometry-related parameters +############################################### + +variable boxx equal 10 +variable boxy equal 10 +variable boxz equal 50 + +variable drum_rad equal ${boxx}*0.5 +variable drum_rad equal 10*0.5 +variable drum_height equal 30 + +variable xc equal 0.5*${boxx} +variable xc equal 0.5*10 +variable yc equal 0.5*${boxx} +variable yc equal 0.5*10 +variable zc equal 0.5*${boxz} +variable zc equal 0.5*50 + +############################################### +# Particle-related parameters +############################################### +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*0.5 + +variable dens equal 1.0 + +variable skin equal 0.4*${rhi} +variable skin equal 0.4*0.5 + +############# +processors * * 1 +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 10 0 ${boxz} +region boxreg block 0 10 0 10 0 50 +create_box 2 boxreg +Created orthogonal box = (0 0 0) to (10 10 50) + 2 by 2 by 1 MPI processor grid +change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 + +region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 30 side in +region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in +region bottom_wall plane 5 ${yc} 0 0 0 1 side in +region bottom_wall plane 5 5 0 0 0 1 side in + +region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 30 ${boxz} +region insreg cylinder z 5 5 4.45 30 50 + +fix 0 all property/atom temperature heatflow +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205) +fix 1 all balance 100 1.0 shift xy 5 1.1 +fix 2 all nve/sphere +fix 3 all heat/flow constant 1.0 +fix grav all gravity 10 vector 0 0 -1 +fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 +fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 + +comm_modify vel yes + +neighbor ${skin} bin +neighbor 0.2 bin +neigh_modify delay 0 every 1 check yes + +variable oscillate equal 1.0*sin(step*0.0001) + +fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall +fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate + +thermo_style custom step atoms ke pxx pyy pzz +thermo_modify lost warn +thermo 100 + +timestep 0.001 + +compute 1 all property/atom temperature heatflow +#dump 1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*] + +run 100000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.2 + ghost atom cutoff = 1.2 + binsize = 0.6, bins = 17 17 84 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes + Step Atoms KinEng Pxx Pyy Pzz + 0 0 -0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 536 -0 0 0 7.4220499 + 200 536 -0 0 0 10.753096 + 300 536 -0 0 0 13.500241 + 400 536 -0 0 0 18.036636 + 500 536 -0 0 0 21.669269 + 600 536 -0 0 0 25.794277 + 700 536 -0 0.036728411 0.03359373 24.224864 + 800 536 -0 0.21062609 0.26430303 25.376901 + 900 536 -0 0.26668829 0.20265866 25.658924 + 1000 536 -0 0.39065236 0.60669027 26.763499 + 1100 536 -0 0.69932743 0.71983266 26.225376 + 1200 536 -0 0.4157436 0.42293535 24.911805 + 1300 536 -0 0.33921032 0.63682235 25.754584 + 1400 536 -0 0.93464611 1.3237441 22.865702 + 1500 536 -0 0.80924985 0.74657727 22.757239 + 1600 536 -0 0.92054828 1.2190322 21.876875 + 1700 536 -0 0.94536064 0.98360513 21.289703 + 1800 536 -0 1.1330092 1.1237788 19.551747 + 1900 536 -0 1.0761391 0.85000786 21.250696 + 2000 536 -0 1.638585 1.2861506 20.207604 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 2100 1056 -0 1.5408671 1.5842743 23.291514 + 2200 1056 -0 1.0229197 1.0843624 21.353081 + 2300 1056 -0 1.0065987 0.91432567 22.38512 + 2400 1056 -0 1.7739939 1.7072525 22.725414 + 2500 1056 -0 1.7824503 1.4988478 22.162721 + 2600 1056 -0 1.9954304 2.2158613 20.155076 + 2700 1056 -0 1.2178088 1.1725726 19.457213 + 2800 1056 -0 1.2801853 1.564228 21.186628 + 2900 1056 -0 2.2349618 2.2264187 21.089537 + 3000 1056 -0 1.6864183 1.7538789 20.996558 + 3100 1056 -0 1.8954776 1.8910819 21.206904 + 3200 1056 -0 2.4766394 2.2529193 21.570887 + 3300 1056 -0 2.637015 2.7086712 22.395582 + 3400 1056 -0 1.9106499 1.8935966 22.199401 + 3500 1056 -0 2.5964912 2.5031185 23.039192 + 3600 1056 -0 2.5085435 2.146064 23.068971 + 3700 1056 -0 2.474989 2.4439976 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5.1351283 + 97700 2000 -0 4.5597229 4.7585059 5.1351278 + 97800 2000 -0 4.5597239 4.7585061 5.1351273 + 97900 2000 -0 4.5597248 4.7585062 5.1351267 + 98000 2000 -0 4.5597258 4.7585063 5.1351262 + 98100 2000 -0 4.5597267 4.7585065 5.1351257 + 98200 2000 -0 4.5597277 4.7585066 5.1351252 + 98300 2000 -0 4.5597286 4.7585068 5.1351247 + 98400 2000 -0 4.5597296 4.7585069 5.1351241 + 98500 2000 -0 4.5597305 4.758507 5.1351236 + 98600 2000 -0 4.5597315 4.7585072 5.1351231 + 98700 2000 -0 4.5597324 4.7585073 5.1351226 + 98800 2000 -0 4.5597334 4.7585075 5.1351221 + 98900 2000 -0 4.5597343 4.7585076 5.1351215 + 99000 2000 -0 4.5597353 4.7585077 5.135121 + 99100 2000 -0 4.5597362 4.7585079 5.1351205 + 99200 2000 -0 4.5597372 4.758508 5.13512 + 99300 2000 -0 4.5597381 4.7585082 5.1351195 + 99400 2000 -0 4.5597391 4.7585083 5.1351189 + 99500 2000 -0 4.55974 4.7585084 5.1351184 + 99600 2000 -0 4.559741 4.7585086 5.1351179 + 99700 2000 -0 4.5597419 4.7585087 5.1351174 + 99800 2000 -0 4.5597429 4.7585089 5.1351169 + 99900 2000 -0 4.5597438 4.758509 5.1351164 + 100000 2000 -0 4.5597448 4.7585091 5.1351158 +Loop time of 28.5137 on 4 procs for 100000 steps with 2000 atoms + +Performance: 303012.391 tau/day, 3507.088 timesteps/s, 7.014 Matom-step/s +98.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.673 | 14.898 | 16.176 | 28.4 | 52.25 +Neigh | 0.73867 | 0.77521 | 0.81583 | 4.0 | 2.72 +Comm | 4.3336 | 5.8757 | 7.3155 | 50.3 | 20.61 +Output | 0.020967 | 0.022222 | 0.025301 | 1.2 | 0.08 +Modify | 6.3623 | 6.5284 | 6.7446 | 5.7 | 22.90 +Other | | 0.4143 | | | 1.45 + +Nlocal: 500 ave 502 max 498 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 548.5 ave 556 max 542 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 2427.25 ave 2528 max 2355 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 9709 +Ave neighs/atom = 4.8545 +Neighbor list builds = 5271 +Dangerous builds = 0 + +Total wall time: 0:00:29 diff --git a/examples/granular/log.28Mar23.pour.heat.g++.1 b/examples/granular/log.28Mar23.pour.heat.g++.1 deleted file mode 100644 index 9ee7612e45..0000000000 --- a/examples/granular/log.28Mar23.pour.heat.g++.1 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (28 Mar 2023 - Development) -# pour one types of particles into cylinder and oscillate -# temperature of the bottom plate - -variable name string heat_plate - -atom_style sphere -units lj - -############################################### -# Geometry-related parameters -############################################### - -variable boxx equal 10 -variable boxy equal 10 -variable boxz equal 50 - -variable drum_rad equal ${boxx}*0.5 -variable drum_rad equal 10*0.5 -variable drum_height equal 30 - -variable xc equal 0.5*${boxx} -variable xc equal 0.5*10 -variable yc equal 0.5*${boxx} -variable yc equal 0.5*10 -variable zc equal 0.5*${boxz} -variable zc equal 0.5*50 - -############################################### -# Particle-related parameters -############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*0.5 - -variable dens equal 1.0 - -variable skin equal 0.4*${rhi} -variable skin equal 0.4*0.5 - -############# -processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 10 0 ${boxz} -region boxreg block 0 10 0 10 0 50 -create_box 2 boxreg -Created orthogonal box = (0 0 0) to (10 10 50) - 1 by 1 by 1 MPI processor grid -change_box all boundary p p f -Changing box ... - -pair_style granular -pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 - -region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 30 side in -region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in -region bottom_wall plane 5 ${yc} 0 0 0 1 side in -region bottom_wall plane 5 5 0 0 0 1 side in - -region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 30 ${boxz} -region insreg cylinder z 5 5 4.45 30 50 - -fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) -fix 1 all balance 100 1.0 shift xy 5 1.1 -fix 2 all nve/sphere -fix 3 all heat/flow constant 1.0 -fix grav all gravity 10 vector 0 0 -1 -fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 -fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 - -comm_modify vel yes - -neighbor ${skin} bin -neighbor 0.2 bin -neigh_modify delay 0 every 1 check yes - -variable oscillate equal 1.0*sin(step*0.0001) - -fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall -fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate - -thermo_style custom step atoms ke pxx pyy pzz -thermo_modify lost warn -thermo 100 - -timestep 0.001 - -dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -dump 1 all custom 1000 heat_plate.dump id type radius mass x y z temperature heatflow - -run 100000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 17 17 84 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair granular, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes - Step Atoms KinEng Pxx Pyy Pzz - 0 0 -0 0 0 0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 100 536 -0 0 0 7.4220499 - 200 536 -0 0 0 10.753096 - 300 536 -0 0 0 13.500241 - 400 536 -0 0 0 18.036636 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 500 903 -0 0 0 25.955524 - 600 903 -0 0 0 32.116907 - 700 903 -0 0.03620165 0.033499977 32.179357 - 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 900 1265 -0 0.2667335 0.20266671 44.177757 - 1000 1265 -0 0.51829264 0.67739216 49.904079 - 1100 1265 -0 0.87526847 0.66040207 53.13465 - 1200 1265 -0 0.7989492 0.81976513 54.277194 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1300 1618 -0 1.0736038 1.2317728 60.921948 - 1400 1618 -0 3.6835952 3.1929764 60.725834 - 1500 1618 -0 2.756994 2.611876 61.575807 - 1600 1618 -0 3.3981246 3.253067 61.920098 - 1700 2000 -0 3.8273855 3.6731016 68.643557 - 1800 2000 -0 4.7528855 4.4495018 69.914035 - 1900 2000 -0 5.1197897 5.3612522 76.341875 - 2000 2000 -0 7.4609619 7.3959134 76.619654 - 2100 2000 -0 6.8808532 7.6237902 73.684129 - 2200 2000 -0 10.034925 9.4881564 72.897703 - 2300 2000 -0 10.110575 10.379096 70.330499 - 2400 2000 -0 12.458237 12.285825 68.726515 - 2500 2000 -0 11.081771 11.120864 59.216898 - 2600 2000 -0 11.441977 11.532286 57.698842 - 2700 2000 -0 12.285359 11.905254 56.086117 - 2800 2000 -0 13.392058 13.168532 54.678918 - 2900 2000 -0 12.439277 12.212282 49.214122 - 3000 2000 -0 11.12664 11.09865 43.35763 - 3100 2000 -0 12.899283 12.735645 45.72121 - 3200 2000 -0 13.397802 12.892421 40.82795 - 3300 2000 -0 11.935141 11.858897 33.412627 - 3400 2000 -0 12.005889 11.539848 29.290034 - 3500 2000 -0 13.311405 13.11741 27.54997 - 3600 2000 -0 11.985219 11.954031 21.79518 - 3700 2000 -0 10.728636 9.800667 14.497682 - 3800 2000 -0 10.082744 9.6420894 12.241554 - 3900 2000 -0 9.6227604 9.1331298 10.31104 - 4000 2000 -0 8.9197423 8.5118438 7.6564098 - 4100 2000 -0 8.224539 7.765121 6.4246439 - 4200 2000 -0 7.8352874 7.3855212 5.9657978 - 4300 2000 -0 7.84891 7.3973377 6.2217099 - 4400 2000 -0 7.9743441 7.5242803 6.7082653 - 4500 2000 -0 7.9906412 7.5831386 6.7093176 - 4600 2000 -0 7.9382395 7.4929459 6.4150432 - 4700 2000 -0 7.9318996 7.4971722 6.4746841 - 4800 2000 -0 7.9685751 7.5471868 6.6574514 - 4900 2000 -0 7.9524289 7.516294 6.5660525 - 5000 2000 -0 7.9378811 7.5115542 6.5001617 - 5100 2000 -0 7.9266301 7.5073503 6.5253548 - 5200 2000 -0 7.9434374 7.5177496 6.5845847 - 5300 2000 -0 7.9305032 7.5191693 6.5372085 - 5400 2000 -0 7.9402877 7.5254309 6.5520449 - 5500 2000 -0 7.9427052 7.5280949 6.5557961 - 5600 2000 -0 7.9391493 7.5233972 6.5331874 - 5700 2000 -0 7.9399937 7.5202519 6.543535 - 5800 2000 -0 7.9398529 7.5228566 6.54443 - 5900 2000 -0 7.9410688 7.5260002 6.5435973 - 6000 2000 -0 7.941019 7.5216292 6.5431831 - 6100 2000 -0 7.9390808 7.5219254 6.5415317 - 6200 2000 -0 7.9481596 7.5395611 6.5622388 - 6300 2000 -0 7.9490652 7.5315638 6.5562056 - 6400 2000 -0 7.9427506 7.5243388 6.5431344 - 6500 2000 -0 7.9452629 7.5265503 6.5495796 - 6600 2000 -0 7.9458414 7.5249099 6.5533876 - 6700 2000 -0 7.94418 7.525769 6.5394106 - 6800 2000 -0 7.943729 7.5287032 6.5405826 - 6900 2000 -0 7.947609 7.5300725 6.5559575 - 7000 2000 -0 7.9443102 7.5257838 6.5463817 - 7100 2000 -0 7.9441301 7.5276861 6.5381619 - 7200 2000 -0 7.9454486 7.5282359 6.5456825 - 7300 2000 -0 7.945263 7.5286763 6.5512798 - 7400 2000 -0 7.9420874 7.527752 6.5445142 - 7500 2000 -0 7.9441062 7.5272938 6.5441649 - 7600 2000 -0 7.9457317 7.528108 6.5503985 - 7700 2000 -0 7.9440802 7.5278111 6.5470895 - 7800 2000 -0 7.9431937 7.5265385 6.541355 - 7900 2000 -0 7.9443162 7.5279484 6.5500105 - 8000 2000 -0 7.9494361 7.5285053 6.5534428 - 8100 2000 -0 7.946984 7.5263991 6.5455634 - 8200 2000 -0 7.9484464 7.5274982 6.5494966 - 8300 2000 -0 7.9481535 7.5274655 6.5501241 - 8400 2000 -0 7.9479539 7.5273074 6.5488317 - 8500 2000 -0 7.9485734 7.5277795 6.5512236 - 8600 2000 -0 7.9479221 7.528244 6.5500855 - 8700 2000 -0 7.9478183 7.5276603 6.5489063 - 8800 2000 -0 7.948203 7.5284835 6.5517141 - 8900 2000 -0 7.9485476 7.5282914 6.5523536 - 9000 2000 -0 7.9480852 7.527842 6.5485105 - 9100 2000 -0 7.9503303 7.5292996 6.5521516 - 9200 2000 -0 7.9484069 7.5284723 6.5532887 - 9300 2000 -0 7.9477781 7.5273643 6.5479285 - 9400 2000 -0 7.9480058 7.5281007 6.5494258 - 9500 2000 -0 7.9502363 7.5292831 6.5551525 - 9600 2000 -0 7.9491036 7.5284568 6.5495709 - 9700 2000 -0 7.9486046 7.5277883 6.5479749 - 9800 2000 -0 7.949523 7.5288246 6.5522055 - 9900 2000 -0 7.9494267 7.5284447 6.5514459 - 10000 2000 -0 7.9488016 7.5280346 6.5482727 - 10100 2000 -0 7.9490863 7.5283793 6.5508377 - 10200 2000 -0 7.9494738 7.5286559 6.5521934 - 10300 2000 -0 7.94897 7.5280769 6.5494088 - 10400 2000 -0 7.9491066 7.52825 6.5501939 - 10500 2000 -0 7.9493209 7.5285384 6.5519118 - 10600 2000 -0 7.9491644 7.5282301 6.5502712 - 10700 2000 -0 7.9491801 7.5281441 6.5499963 - 10800 2000 -0 7.9493282 7.5284381 6.5515091 - 10900 2000 -0 7.9492367 7.5283402 6.5507061 - 11000 2000 -0 7.9491668 7.5282029 6.5500415 - 11100 2000 -0 7.9493582 7.5283461 6.5510357 - 11200 2000 -0 7.949305 7.5283898 6.55098 - 11300 2000 -0 7.9491619 7.5282773 6.5501609 - 11400 2000 -0 7.9492854 7.5283288 6.5506804 - 11500 2000 -0 7.9493516 7.5283815 6.5509932 - 11600 2000 -0 7.9492185 7.5283196 6.5504137 - 11700 2000 -0 7.9492341 7.5283288 6.5505111 - 11800 2000 -0 7.9493062 7.5283673 6.5508542 - 11900 2000 -0 7.9492738 7.5283272 6.5506104 - 12000 2000 -0 7.9492546 7.5283062 6.5505492 - 12100 2000 -0 7.9492631 7.5283416 6.5507445 - 12200 2000 -0 7.9492627 7.5283173 6.5506804 - 12300 2000 -0 7.9492692 7.5282802 6.5506371 - 12400 2000 -0 7.9492646 7.5282953 6.550753 - 12500 2000 -0 7.9492316 7.5282905 6.5507057 - 12600 2000 -0 7.9492342 7.5282624 6.5506826 - 12700 2000 -0 7.9492517 7.5282775 6.5507828 - 12800 2000 -0 7.9492092 7.5282666 6.5507381 - 12900 2000 -0 7.9491704 7.528266 6.550672 - 13000 2000 -0 7.9491743 7.5282771 6.550743 - 13100 2000 -0 7.9491605 7.5282824 6.5507079 - 13200 2000 -0 7.9491217 7.5282926 6.5506177 - 13300 2000 -0 7.9491063 7.5283202 6.5506443 - 13400 2000 -0 7.949103 7.5283325 6.5506231 - 13500 2000 -0 7.9490907 7.5283364 6.5505438 - 13600 2000 -0 7.9490835 7.5283584 6.5505599 - 13700 2000 -0 7.9490777 7.5283759 6.5505599 - 13800 2000 -0 7.9490712 7.5283756 6.5504932 - 13900 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7.9487402 7.5273219 6.5518041 - 83800 2000 -0 7.9487411 7.5273286 6.5517942 - 83900 2000 -0 7.948741 7.5273342 6.551786 - 84000 2000 -0 7.9487402 7.5273383 6.5517797 - 84100 2000 -0 7.9487392 7.5273407 6.5517757 - 84200 2000 -0 7.9487383 7.5273413 6.5517743 - 84300 2000 -0 7.9487374 7.5273402 6.5517756 - 84400 2000 -0 7.9487366 7.5273371 6.5517789 - 84500 2000 -0 7.9487359 7.5273321 6.5517843 - 84600 2000 -0 7.9487351 7.5273255 6.5517925 - 84700 2000 -0 7.948734 7.5273173 6.5518029 - 84800 2000 -0 7.948732 7.5273078 6.5518148 - 84900 2000 -0 7.9487288 7.5272974 6.5518282 - 85000 2000 -0 7.9487239 7.5272869 6.5518422 - 85100 2000 -0 7.9487166 7.5272769 6.5518552 - 85200 2000 -0 7.9487066 7.5272684 6.5518659 - 85300 2000 -0 7.9486935 7.5272625 6.5518726 - 85400 2000 -0 7.9486774 7.52726 6.5518732 - 85500 2000 -0 7.9486588 7.5272615 6.5518665 - 85600 2000 -0 7.9486387 7.5272673 6.5518525 - 85700 2000 -0 7.9486184 7.5272769 6.5518316 - 85800 2000 -0 7.9485993 7.5272895 6.5518058 - 85900 2000 -0 7.9485825 7.527304 6.5517777 - 86000 2000 -0 7.9485687 7.5273192 6.5517496 - 86100 2000 -0 7.9485582 7.5273338 6.5517237 - 86200 2000 -0 7.9485508 7.5273473 6.5517012 - 86300 2000 -0 7.9485459 7.5273589 6.5516828 - 86400 2000 -0 7.948543 7.5273683 6.5516683 - 86500 2000 -0 7.9485415 7.5273756 6.5516577 - 86600 2000 -0 7.9485407 7.5273808 6.5516504 - 86700 2000 -0 7.9485402 7.527384 6.5516458 - 86800 2000 -0 7.9485398 7.5273853 6.5516437 - 86900 2000 -0 7.9485391 7.5273848 6.5516437 - 87000 2000 -0 7.9485382 7.5273826 6.5516457 - 87100 2000 -0 7.948537 7.5273787 6.5516498 - 87200 2000 -0 7.9485358 7.527373 6.5516562 - 87300 2000 -0 7.9485347 7.5273654 6.5516652 - 87400 2000 -0 7.9485342 7.5273557 6.5516772 - 87500 2000 -0 7.9485348 7.527344 6.5516928 - 87600 2000 -0 7.9485371 7.5273302 6.5517124 - 87700 2000 -0 7.9485417 7.5273145 6.551736 - 87800 2000 -0 7.9485492 7.5272974 6.5517634 - 87900 2000 -0 7.9485605 7.5272797 6.5517928 - 88000 2000 -0 7.9485752 7.5272622 6.5518233 - 88100 2000 -0 7.9485926 7.5272462 6.5518526 - 88200 2000 -0 7.9486117 7.5272327 6.5518779 - 88300 2000 -0 7.9486313 7.5272227 6.5518973 - 88400 2000 -0 7.9486498 7.5272169 6.5519096 - 88500 2000 -0 7.9486663 7.5272151 6.5519142 - 88600 2000 -0 7.9486799 7.5272169 6.5519123 - 88700 2000 -0 7.9486904 7.5272216 6.5519055 - 88800 2000 -0 7.9486979 7.5272282 6.5518954 - 88900 2000 -0 7.9487028 7.5272357 6.5518839 - 89000 2000 -0 7.9487057 7.5272433 6.5518724 - 89100 2000 -0 7.9487072 7.5272501 6.5518617 - 89200 2000 -0 7.9487076 7.5272558 6.5518526 - 89300 2000 -0 7.9487074 7.5272601 6.5518456 - 89400 2000 -0 7.9487071 7.5272626 6.5518409 - 89500 2000 -0 7.9487067 7.5272635 6.5518386 - 89600 2000 -0 7.9487065 7.5272625 6.5518391 - 89700 2000 -0 7.9487063 7.5272596 6.5518416 - 89800 2000 -0 7.9487063 7.5272548 6.5518462 - 89900 2000 -0 7.9487061 7.5272484 6.5518535 - 90000 2000 -0 7.9487056 7.5272404 6.551863 - 90100 2000 -0 7.9487043 7.5272311 6.551874 - 90200 2000 -0 7.9487018 7.527221 6.5518866 - 90300 2000 -0 7.9486975 7.5272106 6.5518997 - 90400 2000 -0 7.948691 7.5272008 6.5519118 - 90500 2000 -0 7.9486816 7.5271925 6.5519217 - 90600 2000 -0 7.9486692 7.5271867 6.5519276 - 90700 2000 -0 7.9486538 7.5271843 6.5519275 - 90800 2000 -0 7.948636 7.527186 6.5519202 - 90900 2000 -0 7.9486166 7.5271918 6.5519055 - 91000 2000 -0 7.948597 7.5272016 6.551884 - 91100 2000 -0 7.9485784 7.5272143 6.5518575 - 91200 2000 -0 7.9485622 7.5272289 6.5518287 - 91300 2000 -0 7.948549 7.5272442 6.5517999 - 91400 2000 -0 7.9485391 7.5272591 6.5517731 - 91500 2000 -0 7.9485322 7.5272727 6.5517498 - 91600 2000 -0 7.9485279 7.5272845 6.5517305 - 91700 2000 -0 7.9485256 7.5272942 6.5517151 - 91800 2000 -0 7.9485247 7.5273018 6.5517036 - 91900 2000 -0 7.9485245 7.5273072 6.5516953 - 92000 2000 -0 7.9485247 7.5273107 6.5516898 - 92100 2000 -0 7.9485248 7.5273122 6.5516867 - 92200 2000 -0 7.9485251 7.5273121 6.5516858 - 92300 2000 -0 7.9485248 7.5273103 6.5516869 - 92400 2000 -0 7.948524 7.5273066 6.5516899 - 92500 2000 -0 7.9485234 7.5273012 6.5516952 - 92600 2000 -0 7.9485229 7.527294 6.5517031 - 92700 2000 -0 7.9485229 7.5272848 6.5517139 - 92800 2000 -0 7.948524 7.5272735 6.5517283 - 92900 2000 -0 7.9485267 7.5272601 6.5517465 - 93000 2000 -0 7.9485317 7.5272448 6.5517688 - 93100 2000 -0 7.9485395 7.527228 6.5517949 - 93200 2000 -0 7.9485506 7.5272104 6.5518239 - 93300 2000 -0 7.9485649 7.527193 6.5518542 - 93400 2000 -0 7.9485821 7.5271768 6.5518835 - 93500 2000 -0 7.948601 7.527163 6.5519093 - 93600 2000 -0 7.9486206 7.5271527 6.5519294 - 93700 2000 -0 7.9486392 7.5271464 6.5519423 - 93800 2000 -0 7.9486559 7.5271442 6.5519477 - 93900 2000 -0 7.9486698 7.5271457 6.5519465 - 94000 2000 -0 7.9486807 7.5271502 6.55194 - 94100 2000 -0 7.9486885 7.5271566 6.5519303 - 94200 2000 -0 7.9486937 7.527164 6.5519188 - 94300 2000 -0 7.9486968 7.5271716 6.5519072 - 94400 2000 -0 7.9486984 7.5271785 6.5518964 - 94500 2000 -0 7.948699 7.5271843 6.5518871 - 94600 2000 -0 7.948699 7.5271887 6.5518798 - 94700 2000 -0 7.9486987 7.5271915 6.5518747 - 94800 2000 -0 7.9486984 7.5271925 6.5518721 - 94900 2000 -0 7.9486982 7.5271918 6.5518722 - 95000 2000 -0 7.9486982 7.5271891 6.5518743 - 95100 2000 -0 7.9486982 7.5271846 6.5518785 - 95200 2000 -0 7.948698 7.5271783 6.5518855 - 95300 2000 -0 7.9486978 7.5271706 6.5518946 - 95400 2000 -0 7.9486968 7.5271614 6.5519053 - 95500 2000 -0 7.9486946 7.5271514 6.5519176 - 95600 2000 -0 7.9486908 7.527141 6.5519306 - 95700 2000 -0 7.9486848 7.527131 6.551943 - 95800 2000 -0 7.948676 7.5271224 6.5519533 - 95900 2000 -0 7.9486643 7.5271161 6.55196 - 96000 2000 -0 7.9486496 7.527113 6.5519611 - 96100 2000 -0 7.9486322 7.5271138 6.5519551 - 96200 2000 -0 7.9486132 7.5271189 6.5519417 - 96300 2000 -0 7.9485937 7.5271279 6.5519214 - 96400 2000 -0 7.948575 7.5271401 6.5518957 - 96500 2000 -0 7.9485584 7.5271543 6.5518672 - 96600 2000 -0 7.9485447 7.5271695 6.5518384 - 96700 2000 -0 7.9485343 7.5271845 6.5518111 - 96800 2000 -0 7.948527 7.5271983 6.5517871 - 96900 2000 -0 7.9485224 7.5272105 6.5517671 - 97000 2000 -0 7.9485199 7.5272206 6.551751 - 97100 2000 -0 7.9485188 7.5272285 6.5517387 - 97200 2000 -0 7.9485186 7.5272343 6.5517298 - 97300 2000 -0 7.9485188 7.5272381 6.5517238 - 97400 2000 -0 7.9485191 7.52724 6.5517202 - 97500 2000 -0 7.9485192 7.5272402 6.5517188 - 97600 2000 -0 7.9485191 7.5272387 6.5517194 - 97700 2000 -0 7.9485187 7.5272354 6.551722 - 97800 2000 -0 7.9485181 7.5272305 6.5517267 - 97900 2000 -0 7.9485176 7.5272237 6.5517339 - 98000 2000 -0 7.9485176 7.5272149 6.5517439 - 98100 2000 -0 7.9485184 7.5272041 6.5517572 - 98200 2000 -0 7.9485207 7.5271913 6.5517744 - 98300 2000 -0 7.9485251 7.5271764 6.5517956 - 98400 2000 -0 7.9485322 7.52716 6.5518207 - 98500 2000 -0 7.9485424 7.5271426 6.5518489 - 98600 2000 -0 7.948556 7.527125 6.5518789 - 98700 2000 -0 7.9485724 7.5271084 6.5519086 - 98800 2000 -0 7.948591 7.5270939 6.5519354 - 98900 2000 -0 7.9486105 7.5270826 6.551957 - 99000 2000 -0 7.9486296 7.5270752 6.5519718 - 99100 2000 -0 7.9486469 7.5270719 6.5519792 - 99200 2000 -0 7.9486615 7.5270725 6.5519795 - 99300 2000 -0 7.9486732 7.5270763 6.5519743 - 99400 2000 -0 7.9486818 7.5270822 6.5519652 - 99500 2000 -0 7.9486877 7.5270895 6.551954 - 99600 2000 -0 7.9486913 7.527097 6.5519424 - 99700 2000 -0 7.9486933 7.5271042 6.5519313 - 99800 2000 -0 7.9486941 7.5271104 6.5519215 - 99900 2000 -0 7.9486942 7.5271152 6.5519136 - 100000 2000 -0 7.9486939 7.5271185 6.5519079 -Loop time of 92.4328 on 1 procs for 100000 steps with 2000 atoms - -Performance: 93473.341 tau/day, 1081.867 timesteps/s, 2.164 Matom-step/s -92.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 64.102 | 64.102 | 64.102 | 0.0 | 69.35 -Neigh | 2.666 | 2.666 | 2.666 | 0.0 | 2.88 -Comm | 1.205 | 1.205 | 1.205 | 0.0 | 1.30 -Output | 6.6387 | 6.6387 | 6.6387 | 0.0 | 7.18 -Modify | 16.945 | 16.945 | 16.945 | 0.0 | 18.33 -Other | | 0.8768 | | | 0.95 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 494 ave 494 max 494 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9635 ave 9635 max 9635 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9635 -Ave neighs/atom = 4.8175 -Neighbor list builds = 3285 -Dangerous builds = 0 - -Total wall time: 0:01:32 diff --git a/examples/granular/log.28Mar23.pour.heat.g++.4 b/examples/granular/log.28Mar23.pour.heat.g++.4 deleted file mode 100644 index 5cdf89d255..0000000000 --- a/examples/granular/log.28Mar23.pour.heat.g++.4 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (28 Mar 2023 - Development) -# pour one types of particles into cylinder and oscillate -# temperature of the bottom plate - -variable name string heat_plate - -atom_style sphere -units lj - -############################################### -# Geometry-related parameters -############################################### - -variable boxx equal 10 -variable boxy equal 10 -variable boxz equal 50 - -variable drum_rad equal ${boxx}*0.5 -variable drum_rad equal 10*0.5 -variable drum_height equal 30 - -variable xc equal 0.5*${boxx} -variable xc equal 0.5*10 -variable yc equal 0.5*${boxx} -variable yc equal 0.5*10 -variable zc equal 0.5*${boxz} -variable zc equal 0.5*50 - -############################################### -# Particle-related parameters -############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*0.5 - -variable dens equal 1.0 - -variable skin equal 0.4*${rhi} -variable skin equal 0.4*0.5 - -############# -processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 10 0 ${boxz} -region boxreg block 0 10 0 10 0 50 -create_box 2 boxreg -Created orthogonal box = (0 0 0) to (10 10 50) - 2 by 2 by 1 MPI processor grid -change_box all boundary p p f -Changing box ... - -pair_style granular -pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 - -region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 30 side in -region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in -region bottom_wall plane 5 ${yc} 0 0 0 1 side in -region bottom_wall plane 5 5 0 0 0 1 side in - -region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 30 ${boxz} -region insreg cylinder z 5 5 4.45 30 50 - -fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) -fix 1 all balance 100 1.0 shift xy 5 1.1 -fix 2 all nve/sphere -fix 3 all heat/flow constant 1.0 -fix grav all gravity 10 vector 0 0 -1 -fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 -fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 - -comm_modify vel yes - -neighbor ${skin} bin -neighbor 0.2 bin -neigh_modify delay 0 every 1 check yes - -variable oscillate equal 1.0*sin(step*0.0001) - -fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall -fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate - -thermo_style custom step atoms ke pxx pyy pzz -thermo_modify lost warn -thermo 100 - -timestep 0.001 - -#dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow - -run 100000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 17 17 84 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair granular, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes - Step Atoms KinEng Pxx Pyy Pzz - 0 0 -0 0 0 0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 100 536 -0 0 0 7.4220499 - 200 536 -0 0 0 10.753096 - 300 536 -0 0 0 13.500241 - 400 536 -0 0 0 18.036636 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 500 903 -0 0 0 25.955524 - 600 903 -0 0 0 32.116907 - 700 903 -0 0.03620165 0.033499977 32.179357 - 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 900 1265 -0 0.2667335 0.20266671 44.177757 - 1000 1265 -0 0.51829265 0.67739212 49.904079 - 1100 1265 -0 0.87525564 0.6604066 53.13465 - 1200 1265 -0 0.8016023 0.82120199 54.27487 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1300 1618 -0 1.0922969 1.2299526 61.033455 - 1400 1618 -0 3.4739827 3.2058732 60.989867 - 1500 1618 -0 2.952107 2.7920855 61.208615 - 1600 1618 -0 3.4540208 3.5863396 62.262722 - 1700 2000 -0 3.8875418 4.0835421 69.087737 - 1800 2000 -0 4.1780246 5.0584026 70.734293 - 1900 2000 -0 4.5873576 4.7767119 76.481264 - 2000 2000 -0 7.1355414 6.9027373 76.136305 - 2100 2000 -0 7.3292721 6.9457021 74.022659 - 2200 2000 -0 9.1771132 9.0399042 72.911506 - 2300 2000 -0 9.5743887 10.359952 70.996904 - 2400 2000 -0 12.1002 12.023765 68.246157 - 2500 2000 -0 10.68678 11.126488 59.337387 - 2600 2000 -0 10.444117 10.845713 57.115639 - 2700 2000 -0 12.012219 11.766618 56.397063 - 2800 2000 -0 12.987283 13.30882 55.411279 - 2900 2000 -0 11.55722 12.213726 48.690822 - 3000 2000 -0 11.124576 11.369397 43.425073 - 3100 2000 -0 12.54896 12.507632 45.15522 - 3200 2000 -0 13.119307 13.345554 41.469993 - 3300 2000 -0 12.07449 11.769699 32.849662 - 3400 2000 -0 11.409224 11.606583 28.228622 - 3500 2000 -0 13.30178 13.057278 28.120788 - 3600 2000 -0 12.362318 12.451842 22.030785 - 3700 2000 -0 10.065639 10.350313 14.404919 - 3800 2000 -0 9.2215449 9.4216178 10.78298 - 3900 2000 -0 9.1484555 9.2548793 9.4609704 - 4000 2000 -0 8.7679202 8.7720055 7.9592505 - 4100 2000 -0 7.9639161 8.0843783 6.2748484 - 4200 2000 -0 7.4475613 7.662972 5.7240274 - 4300 2000 -0 7.3834943 7.5643205 5.8884721 - 4400 2000 -0 7.5767328 7.7567295 6.4335134 - 4500 2000 -0 7.6350768 7.7802709 6.5220595 - 4600 2000 -0 7.5680597 7.7360764 6.2252142 - 4700 2000 -0 7.5455586 7.7200666 6.1870466 - 4800 2000 -0 7.5889323 7.7502568 6.3364001 - 4900 2000 -0 7.5976185 7.7506557 6.3511631 - 5000 2000 -0 7.5729575 7.7396108 6.226979 - 5100 2000 -0 7.5828423 7.7333361 6.2543182 - 5200 2000 -0 7.5997211 7.7682298 6.3300795 - 5300 2000 -0 7.5951405 7.7598744 6.3224087 - 5400 2000 -0 7.5703525 7.7452048 6.2321318 - 5500 2000 -0 7.5893936 7.7516359 6.2777047 - 5600 2000 -0 7.596363 7.7645306 6.3388976 - 5700 2000 -0 7.5889409 7.7570078 6.2848334 - 5800 2000 -0 7.5820271 7.7456337 6.2569579 - 5900 2000 -0 7.5946475 7.7646155 6.3117599 - 6000 2000 -0 7.5979789 7.7656429 6.3160667 - 6100 2000 -0 7.586255 7.7584393 6.2682341 - 6200 2000 -0 7.5860817 7.7574904 6.2792591 - 6300 2000 -0 7.5952765 7.7646058 6.3189922 - 6400 2000 -0 7.5996199 7.7770424 6.2986723 - 6500 2000 -0 7.5902888 7.7688566 6.2761571 - 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7.5947535 7.7675631 6.2897242 - 72200 2000 -0 7.5947494 7.7675625 6.289727 - 72300 2000 -0 7.5947453 7.7675618 6.2897298 - 72400 2000 -0 7.594741 7.7675611 6.2897324 - 72500 2000 -0 7.5947368 7.7675604 6.2897352 - 72600 2000 -0 7.5947325 7.7675597 6.2897381 - 72700 2000 -0 7.5947283 7.7675588 6.2897408 - 72800 2000 -0 7.5947242 7.7675578 6.2897437 - 72900 2000 -0 7.5947201 7.7675568 6.2897466 - 73000 2000 -0 7.5947162 7.7675557 6.2897494 - 73100 2000 -0 7.5947122 7.7675546 6.2897523 - 73200 2000 -0 7.5947083 7.7675536 6.2897553 - 73300 2000 -0 7.5947045 7.7675525 6.2897583 - 73400 2000 -0 7.5947035 7.7675515 6.2897613 - 73500 2000 -0 7.5946973 7.767551 6.2897633 - 73600 2000 -0 7.5946939 7.7675499 6.2897681 - 73700 2000 -0 7.5946909 7.7675487 6.2897703 - 73800 2000 -0 7.5946877 7.7675475 6.2897725 - 73900 2000 -0 7.5946849 7.7675465 6.2897768 - 74000 2000 -0 7.5946821 7.7675453 6.2897798 - 74100 2000 -0 7.5946792 7.7675439 6.2897817 - 74200 2000 -0 7.5946768 7.7675427 6.2897857 - 74300 2000 -0 7.5946742 7.7675414 6.2897892 - 74400 2000 -0 7.5946714 7.7675399 6.2897916 - 74500 2000 -0 7.5946688 7.7675385 6.2897951 - 74600 2000 -0 7.5946662 7.7675371 6.2897992 - 74700 2000 -0 7.5946634 7.7675355 6.2898019 - 74800 2000 -0 7.5946605 7.7675341 6.2898052 - 74900 2000 -0 7.5946577 7.7675328 6.2898092 - 75000 2000 -0 7.5946545 7.7675314 6.2898123 - 75100 2000 -0 7.5946512 7.76753 6.2898154 - 75200 2000 -0 7.5946478 7.7675289 6.2898193 - 75300 2000 -0 7.5946442 7.7675278 6.2898225 - 75400 2000 -0 7.5946403 7.7675268 6.2898255 - 75500 2000 -0 7.5946363 7.767526 6.2898289 - 75600 2000 -0 7.5946321 7.7675253 6.2898322 - 75700 2000 -0 7.5946277 7.7675247 6.2898349 - 75800 2000 -0 7.594623 7.7675243 6.2898379 - 75900 2000 -0 7.5946182 7.767524 6.289841 - 76000 2000 -0 7.5946184 7.7675222 6.2898477 - 76100 2000 -0 7.5946168 7.7675198 6.2898534 - 76200 2000 -0 7.5946059 7.7675208 6.2898537 - 76300 2000 -0 7.5945934 7.7675229 6.2898545 - 76400 2000 -0 7.5945858 7.7675222 6.2898578 - 76500 2000 -0 7.594578 7.7675215 6.2898604 - 76600 2000 -0 7.5945704 7.767521 6.289865 - 76700 2000 -0 7.5945627 7.7675205 6.2898692 - 76800 2000 -0 7.5945548 7.7675198 6.2898721 - 76900 2000 -0 7.5945472 7.7675191 6.2898763 - 77000 2000 -0 7.5945397 7.7675184 6.2898809 - 77100 2000 -0 7.5945321 7.7675175 6.2898842 - 77200 2000 -0 7.5945247 7.7675166 6.289888 - 77300 2000 -0 7.5945177 7.7675156 6.2898926 - 77400 2000 -0 7.5945106 7.7675145 6.2898964 - 77500 2000 -0 7.5945037 7.7675133 6.2899 - 77600 2000 -0 7.5944972 7.7675122 6.2899045 - 77700 2000 -0 7.5944924 7.7675106 6.2899081 - 77800 2000 -0 7.5944847 7.7675094 6.2899116 - 77900 2000 -0 7.5944783 7.7675083 6.2899171 - 78000 2000 -0 7.5944725 7.7675065 6.2899202 - 78100 2000 -0 7.5944668 7.7675048 6.2899232 - 78200 2000 -0 7.5944616 7.7675034 6.2899286 - 78300 2000 -0 7.5944563 7.7675016 6.2899324 - 78400 2000 -0 7.5944509 7.7674996 6.2899353 - 78500 2000 -0 7.594446 7.7674978 6.2899402 - 78600 2000 -0 7.5944411 7.7674959 6.2899446 - 78700 2000 -0 7.594436 7.7674938 6.2899477 - 78800 2000 -0 7.5944312 7.7674918 6.2899523 - 78900 2000 -0 7.5944263 7.7674898 6.2899571 - 79000 2000 -0 7.5944211 7.7674876 6.2899606 - 79100 2000 -0 7.594416 7.7674855 6.2899649 - 79200 2000 -0 7.5944109 7.7674835 6.2899697 - 79300 2000 -0 7.5944055 7.7674815 6.2899736 - 79400 2000 -0 7.5944 7.7674795 6.2899776 - 79500 2000 -0 7.5943944 7.7674777 6.2899823 - 79600 2000 -0 7.5943887 7.767476 6.2899864 - 79700 2000 -0 7.5943826 7.7674743 6.2899902 - 79800 2000 -0 7.5943766 7.7674728 6.2899944 - 79900 2000 -0 7.5943703 7.7674715 6.2899985 - 80000 2000 -0 7.5943639 7.7674702 6.2900021 - 80100 2000 -0 7.5943573 7.7674691 6.290006 - 80200 2000 -0 7.5943506 7.7674681 6.2900099 - 80300 2000 -0 7.5943437 7.7674671 6.2900134 - 80400 2000 -0 7.5943367 7.7674662 6.2900171 - 80500 2000 -0 7.5943296 7.7674655 6.2900209 - 80600 2000 -0 7.5943224 7.7674647 6.2900245 - 80700 2000 -0 7.5943151 7.7674639 6.2900281 - 80800 2000 -0 7.5943077 7.7674632 6.290032 - 80900 2000 -0 7.5943001 7.7674623 6.290036 - 81000 2000 -0 7.5942925 7.7674614 6.2900398 - 81100 2000 -0 7.594285 7.7674604 6.2900439 - 81200 2000 -0 7.5942776 7.7674594 6.290048 - 81300 2000 -0 7.5942702 7.7674582 6.290052 - 81400 2000 -0 7.594263 7.767457 6.2900562 - 81500 2000 -0 7.594256 7.7674558 6.2900604 - 81600 2000 -0 7.5942491 7.7674544 6.2900645 - 81700 2000 -0 7.5942424 7.767453 6.2900686 - 81800 2000 -0 7.5942359 7.7674515 6.2900729 - 81900 2000 -0 7.5942312 7.7674504 6.2900799 - 82000 2000 -0 7.5942237 7.7674478 6.29008 - 82100 2000 -0 7.5942182 7.7674465 6.2900859 - 82200 2000 -0 7.5942121 7.767445 6.2900901 - 82300 2000 -0 7.5942063 7.7674429 6.2900926 - 82400 2000 -0 7.5942013 7.7674409 6.2900972 - 82500 2000 -0 7.5941965 7.7674392 6.2901025 - 82600 2000 -0 7.5941914 7.7674369 6.2901052 - 82700 2000 -0 7.5941866 7.7674347 6.2901091 - 82800 2000 -0 7.5941822 7.7674326 6.2901146 - 82900 2000 -0 7.5941776 7.7674302 6.2901181 - 83000 2000 -0 7.5941729 7.7674277 6.2901216 - 83100 2000 -0 7.5941686 7.7674254 6.2901269 - 83200 2000 -0 7.5941641 7.767423 6.2901311 - 83300 2000 -0 7.5941594 7.7674205 6.2901346 - 83400 2000 -0 7.5941549 7.7674181 6.2901396 - 83500 2000 -0 7.5941502 7.7674158 6.2901442 - 83600 2000 -0 7.5941452 7.7674133 6.2901479 - 83700 2000 -0 7.5941402 7.7674111 6.2901524 - 83800 2000 -0 7.5941351 7.7674089 6.2901572 - 83900 2000 -0 7.5941297 7.7674068 6.290161 - 84000 2000 -0 7.5941242 7.7674048 6.290165 - 84100 2000 -0 7.5941186 7.767403 6.2901696 - 84200 2000 -0 7.5941126 7.7674013 6.2901734 - 84300 2000 -0 7.5941065 7.7673997 6.2901771 - 84400 2000 -0 7.5941003 7.7673983 6.2901814 - 84500 2000 -0 7.5940939 7.767397 6.2901852 - 84600 2000 -0 7.5940872 7.7673957 6.2901888 - 84700 2000 -0 7.5940805 7.7673944 6.2901928 - 84800 2000 -0 7.5940737 7.7673931 6.2901967 - 84900 2000 -0 7.5940667 7.7673918 6.2902004 - 85000 2000 -0 7.5940597 7.7673906 6.2902042 - 85100 2000 -0 7.5940526 7.7673893 6.2902083 - 85200 2000 -0 7.5940454 7.767388 6.2902121 - 85300 2000 -0 7.5940382 7.7673867 6.290216 - 85400 2000 -0 7.5940312 7.7673853 6.2902202 - 85500 2000 -0 7.5940241 7.7673839 6.2902243 - 85600 2000 -0 7.5940172 7.7673823 6.2902282 - 85700 2000 -0 7.5940104 7.7673808 6.2902325 - 85800 2000 -0 7.5940037 7.7673791 6.2902367 - 85900 2000 -0 7.5939971 7.7673773 6.2902409 - 86000 2000 -0 7.5939906 7.7673755 6.2902452 - 86100 2000 -0 7.5939844 7.7673736 6.2902496 - 86200 2000 -0 7.5939805 7.7673722 6.2902539 - 86300 2000 -0 7.5939717 7.7673693 6.2902569 - 86400 2000 -0 7.5939672 7.7673674 6.2902627 - 86500 2000 -0 7.5939615 7.7673655 6.2902672 - 86600 2000 -0 7.5939558 7.7673632 6.2902702 - 86700 2000 -0 7.5939508 7.7673608 6.2902746 - 86800 2000 -0 7.5939461 7.7673587 6.2902801 - 86900 2000 -0 7.5939411 7.7673561 6.2902832 - 87000 2000 -0 7.5939363 7.7673536 6.2902873 - 87100 2000 -0 7.5939319 7.7673513 6.2902927 - 87200 2000 -0 7.5939273 7.7673486 6.2902967 - 87300 2000 -0 7.5939223 7.7673461 6.2903004 - 87400 2000 -0 7.5939183 7.7673434 6.2903057 - 87500 2000 -0 7.5939138 7.7673407 6.2903103 - 87600 2000 -0 7.5939091 7.7673378 6.2903141 - 87700 2000 -0 7.5939045 7.7673352 6.2903191 - 87800 2000 -0 7.5938997 7.7673326 6.290324 - 87900 2000 -0 7.5938947 7.76733 6.2903281 - 88000 2000 -0 7.5938896 7.7673275 6.2903326 - 88100 2000 -0 7.5938843 7.7673252 6.2903375 - 88200 2000 -0 7.5938785 7.767323 6.2903417 - 88300 2000 -0 7.5938726 7.767321 6.2903459 - 88400 2000 -0 7.5938666 7.7673191 6.2903505 - 88500 2000 -0 7.5938603 7.7673174 6.2903546 - 88600 2000 -0 7.5938538 7.7673157 6.2903585 - 88700 2000 -0 7.5938471 7.7673142 6.2903628 - 88800 2000 -0 7.5938403 7.7673128 6.290367 - 88900 2000 -0 7.5938333 7.7673115 6.2903707 - 89000 2000 -0 7.5938261 7.7673103 6.2903748 - 89100 2000 -0 7.5938189 7.7673091 6.2903789 - 89200 2000 -0 7.5938115 7.7673079 6.2903827 - 89300 2000 -0 7.593804 7.7673068 6.2903867 - 89400 2000 -0 7.5937967 7.7673056 6.2903909 - 89500 2000 -0 7.5937891 7.7673045 6.290395 - 89600 2000 -0 7.5937814 7.7673033 6.2903989 - 89700 2000 -0 7.593774 7.7673021 6.2904033 - 89800 2000 -0 7.5937665 7.7673008 6.2904075 - 89900 2000 -0 7.5937592 7.7672994 6.2904116 - 90000 2000 -0 7.593752 7.7672979 6.2904159 - 90100 2000 -0 7.5937449 7.7672964 6.2904203 - 90200 2000 -0 7.593738 7.7672948 6.2904245 - 90300 2000 -0 7.5937313 7.7672931 6.2904288 - 90400 2000 -0 7.5937247 7.7672914 6.2904332 - 90500 2000 -0 7.5937212 7.7672898 6.2904372 - 90600 2000 -0 7.5937109 7.7672874 6.2904407 - 90700 2000 -0 7.5937069 7.7672852 6.2904466 - 90800 2000 -0 7.5937012 7.7672832 6.2904508 - 90900 2000 -0 7.5936954 7.7672808 6.2904539 - 91000 2000 -0 7.5936902 7.7672783 6.2904586 - 91100 2000 -0 7.5936853 7.7672761 6.2904639 - 91200 2000 -0 7.5936801 7.7672734 6.290467 - 91300 2000 -0 7.5936753 7.7672708 6.2904714 - 91400 2000 -0 7.5936707 7.7672683 6.2904767 - 91500 2000 -0 7.5936659 7.7672655 6.2904805 - 91600 2000 -0 7.5936611 7.7672627 6.2904845 - 91700 2000 -0 7.5936566 7.76726 6.2904899 - 91800 2000 -0 7.5936518 7.7672571 6.2904943 - 91900 2000 -0 7.5936469 7.7672543 6.2904983 - 92000 2000 -0 7.5936421 7.7672515 6.2905034 - 92100 2000 -0 7.5936371 7.7672488 6.2905081 - 92200 2000 -0 7.5936318 7.7672461 6.2905122 - 92300 2000 -0 7.5936265 7.7672435 6.290517 - 92400 2000 -0 7.5936211 7.767241 6.2905217 - 92500 2000 -0 7.5936154 7.7672386 6.2905258 - 92600 2000 -0 7.5936095 7.7672363 6.2905302 - 92700 2000 -0 7.5936035 7.7672343 6.2905348 - 92800 2000 -0 7.5935971 7.7672324 6.2905388 - 92900 2000 -0 7.5935906 7.7672307 6.2905428 - 93000 2000 -0 7.5935838 7.7672293 6.2905471 - 93100 2000 -0 7.5935769 7.7672279 6.2905511 - 93200 2000 -0 7.5935698 7.7672265 6.2905549 - 93300 2000 -0 7.5935625 7.7672254 6.290559 - 93400 2000 -0 7.5935551 7.7672242 6.290563 - 93500 2000 -0 7.5935476 7.7672231 6.2905668 - 93600 2000 -0 7.5935401 7.7672219 6.2905708 - 93700 2000 -0 7.5935325 7.7672208 6.290575 - 93800 2000 -0 7.5935248 7.7672196 6.2905789 - 93900 2000 -0 7.5935172 7.7672184 6.290583 - 94000 2000 -0 7.5935097 7.767217 6.2905873 - 94100 2000 -0 7.5935023 7.7672156 6.2905915 - 94200 2000 -0 7.593495 7.767214 6.2905957 - 94300 2000 -0 7.5934878 7.7672123 6.2906 - 94400 2000 -0 7.5934808 7.7672106 6.2906044 - 94500 2000 -0 7.593474 7.7672087 6.2906086 - 94600 2000 -0 7.5934675 7.7672069 6.290613 - 94700 2000 -0 7.5934609 7.7672048 6.2906173 - 94800 2000 -0 7.5934577 7.7672024 6.2906217 - 94900 2000 -0 7.5934471 7.767201 6.2906246 - 95000 2000 -0 7.5934428 7.7671984 6.2906309 - 95100 2000 -0 7.5934372 7.7671962 6.2906347 - 95200 2000 -0 7.5934313 7.7671938 6.2906378 - 95300 2000 -0 7.5934261 7.7671914 6.290643 - 95400 2000 -0 7.5934211 7.7671891 6.2906478 - 95500 2000 -0 7.5934157 7.7671863 6.2906508 - 95600 2000 -0 7.5934109 7.7671838 6.2906556 - 95700 2000 -0 7.5934061 7.7671813 6.2906607 - 95800 2000 -0 7.5934012 7.7671785 6.2906643 - 95900 2000 -0 7.5933963 7.7671757 6.2906686 - 96000 2000 -0 7.5933917 7.767173 6.2906739 - 96100 2000 -0 7.5933867 7.7671702 6.290678 - 96200 2000 -0 7.5933817 7.7671673 6.2906822 - 96300 2000 -0 7.5933768 7.7671646 6.2906873 - 96400 2000 -0 7.5933716 7.7671619 6.2906918 - 96500 2000 -0 7.5933663 7.7671592 6.2906959 - 96600 2000 -0 7.5933609 7.7671567 6.2907008 - 96700 2000 -0 7.5933553 7.7671542 6.2907054 - 96800 2000 -0 7.5933494 7.7671518 6.2907095 - 96900 2000 -0 7.5933434 7.7671496 6.2907139 - 97000 2000 -0 7.5933372 7.7671476 6.2907184 - 97100 2000 -0 7.5933308 7.7671456 6.2907224 - 97200 2000 -0 7.5933242 7.7671437 6.2907265 - 97300 2000 -0 7.5933174 7.7671421 6.2907308 - 97400 2000 -0 7.5933105 7.7671404 6.2907348 - 97500 2000 -0 7.5933033 7.7671389 6.2907386 - 97600 2000 -0 7.5932961 7.7671375 6.2907428 - 97700 2000 -0 7.5932888 7.7671359 6.2907468 - 97800 2000 -0 7.5932813 7.7671343 6.2907507 - 97900 2000 -0 7.5932739 7.7671327 6.2907548 - 98000 2000 -0 7.5932664 7.7671312 6.290759 - 98100 2000 -0 7.5932588 7.7671296 6.290763 - 98200 2000 -0 7.5932513 7.7671279 6.2907672 - 98300 2000 -0 7.5932438 7.7671262 6.2907715 - 98400 2000 -0 7.5932364 7.7671245 6.2907757 - 98500 2000 -0 7.5932291 7.7671226 6.2907799 - 98600 2000 -0 7.5932219 7.7671208 6.2907843 - 98700 2000 -0 7.5932149 7.7671188 6.2907886 - 98800 2000 -0 7.593208 7.7671167 6.2907928 - 98900 2000 -0 7.5932013 7.7671147 6.2907972 - 99000 2000 -0 7.5931948 7.7671125 6.2908015 - 99100 2000 -0 7.5931916 7.7671102 6.2908061 - 99200 2000 -0 7.5931818 7.7671085 6.2908089 - 99300 2000 -0 7.5931764 7.7671057 6.2908152 - 99400 2000 -0 7.5931708 7.7671032 6.2908188 - 99500 2000 -0 7.593165 7.7671007 6.290822 - 99600 2000 -0 7.5931598 7.7670982 6.2908274 - 99700 2000 -0 7.5931546 7.7670957 6.2908319 - 99800 2000 -0 7.5931492 7.7670928 6.2908349 - 99900 2000 -0 7.5931443 7.7670902 6.29084 - 100000 2000 -0 7.5931395 7.7670875 6.2908449 -Loop time of 30.0046 on 4 procs for 100000 steps with 2000 atoms - -Performance: 287955.602 tau/day, 3332.819 timesteps/s, 6.666 Matom-step/s -96.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.456 | 15.429 | 16.749 | 23.8 | 51.42 -Neigh | 0.50522 | 0.53511 | 0.56337 | 3.4 | 1.78 -Comm | 4.8655 | 6.3036 | 7.267 | 39.7 | 21.01 -Output | 0.018666 | 0.021667 | 0.030382 | 3.4 | 0.07 -Modify | 6.9997 | 7.0865 | 7.1678 | 2.3 | 23.62 -Other | | 0.6286 | | | 2.09 - -Nlocal: 500 ave 504 max 496 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 545.75 ave 553 max 538 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 2409.75 ave 2523 max 2343 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 9639 -Ave neighs/atom = 4.8195 -Neighbor list builds = 3151 -Dangerous builds = 0 - -Total wall time: 0:00:30 diff --git a/examples/meam/msmeam/README.md b/examples/meam/msmeam/README.md index dbf569d4b3..a21e35aa12 100644 --- a/examples/meam/msmeam/README.md +++ b/examples/meam/msmeam/README.md @@ -1,8 +1,8 @@ -To run Baske's test, do +To run this test, do lmp -in in.msmeam -Then +Then: diff dump.msmeam dump.msmeam.bu diff --git a/examples/meam/msmeam/dump.msmeam.bu b/examples/meam/msmeam/dump.msmeam.bu index 039f630073..45d17a5228 100644 --- a/examples/meam/msmeam/dump.msmeam.bu +++ b/examples/meam/msmeam/dump.msmeam.bu @@ -3,22 +3,22 @@ ITEM: TIMESTEP ITEM: NUMBER OF ATOMS 3 ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 +2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0 ITEM: TIMESTEP 1 ITEM: NUMBER OF ATOMS 3 ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 +2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0 diff --git a/examples/nemd/log.30Sep24.g++.1 b/examples/nemd/log.30Sep24.nemd.g++.1 similarity index 100% rename from examples/nemd/log.30Sep24.g++.1 rename to examples/nemd/log.30Sep24.nemd.g++.1 diff --git a/examples/nemd/log.30Sep24.g++.4 b/examples/nemd/log.30Sep24.nemd.g++.4 similarity index 100% rename from examples/nemd/log.30Sep24.g++.4 rename to examples/nemd/log.30Sep24.nemd.g++.4 diff --git a/examples/streitz/NiO.ctip b/examples/streitz/NiO.ctip new file mode 120000 index 0000000000..b57a8cffe3 --- /dev/null +++ b/examples/streitz/NiO.ctip @@ -0,0 +1 @@ +../../potentials/NiO.ctip \ No newline at end of file diff --git a/examples/streitz/NiO.eam.fs b/examples/streitz/NiO.eam.fs new file mode 120000 index 0000000000..b5909e02d4 --- /dev/null +++ b/examples/streitz/NiO.eam.fs @@ -0,0 +1 @@ +../../potentials/NiO.eam.fs \ No newline at end of file diff --git a/examples/streitz/data.ctip b/examples/streitz/data.ctip new file mode 100644 index 0000000000..06a96e588d --- /dev/null +++ b/examples/streitz/data.ctip @@ -0,0 +1,1745 @@ +LAMMPS data file + +1728 atoms + +2 atom types + +0.0 24.71947842 xlo xhi +0.0 24.71947842 ylo yhi +0.0 24.71947842 zlo zhi + +Masses + +1 58.69340000 +2 15.99940000 + +Atoms # charge + +1 1 1.04034270 0.00000000 0.00000000 0.00000000 +2 1 1.04034270 2.05995654 2.05995654 0.00000000 +3 1 1.04034270 2.05995654 0.00000000 2.05995654 +4 1 1.04034270 0.00000000 2.05995654 2.05995654 +5 1 1.04034270 0.00000000 0.00000000 4.11991307 +6 1 1.04034270 2.05995654 2.05995654 4.11991307 +7 1 1.04034270 2.05995654 0.00000000 6.17986961 +8 1 1.04034270 0.00000000 2.05995654 6.17986961 +9 1 1.04034270 0.00000000 0.00000000 8.23982614 +10 1 1.04034270 2.05995654 2.05995654 8.23982614 +11 1 1.04034270 2.05995654 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0.00000000 +1667 2 -1.04034270 0.00000000 4.11991307 2.05995654 +1668 2 -1.04034270 2.05995654 6.17986961 2.05995654 +1669 2 -1.04034270 22.65952189 16.47965228 16.47965228 +1670 2 -1.04034270 20.59956535 18.53960882 16.47965228 +1671 2 -1.04034270 20.59956535 16.47965228 18.53960882 +1672 2 -1.04034270 22.65952189 18.53960882 18.53960882 +1673 2 -1.04034270 10.29978268 20.59956535 8.23982614 +1674 2 -1.04034270 8.23982614 22.65952189 8.23982614 +1675 2 -1.04034270 8.23982614 20.59956535 10.29978268 +1676 2 -1.04034270 10.29978268 22.65952189 10.29978268 +1677 2 -1.04034270 22.65952189 16.47965228 20.59956535 +1678 2 -1.04034270 20.59956535 18.53960882 20.59956535 +1679 2 -1.04034270 20.59956535 16.47965228 22.65952189 +1680 2 -1.04034270 22.65952189 18.53960882 22.65952189 +1681 2 -1.04034270 6.17986961 8.23982614 16.47965228 +1682 2 -1.04034270 4.11991307 10.29978268 16.47965228 +1683 2 -1.04034270 4.11991307 8.23982614 18.53960882 +1684 2 -1.04034270 6.17986961 10.29978268 18.53960882 +1685 2 -1.04034270 22.65952189 20.59956535 0.00000000 +1686 2 -1.04034270 20.59956535 22.65952189 0.00000000 +1687 2 -1.04034270 20.59956535 20.59956535 2.05995654 +1688 2 -1.04034270 22.65952189 22.65952189 2.05995654 +1689 2 -1.04034270 10.29978268 20.59956535 12.35973921 +1690 2 -1.04034270 8.23982614 22.65952189 12.35973921 +1691 2 -1.04034270 8.23982614 20.59956535 14.41969575 +1692 2 -1.04034270 10.29978268 22.65952189 14.41969575 +1693 2 -1.04034270 22.65952189 20.59956535 4.11991307 +1694 2 -1.04034270 20.59956535 22.65952189 4.11991307 +1695 2 -1.04034270 20.59956535 20.59956535 6.17986961 +1696 2 -1.04034270 22.65952189 22.65952189 6.17986961 +1697 2 -1.04034270 2.05995654 16.47965228 8.23982614 +1698 2 -1.04034270 0.00000000 18.53960882 8.23982614 +1699 2 -1.04034270 0.00000000 16.47965228 10.29978268 +1700 2 -1.04034270 2.05995654 18.53960882 10.29978268 +1701 2 -1.04034270 22.65952189 20.59956535 8.23982614 +1702 2 -1.04034270 20.59956535 22.65952189 8.23982614 +1703 2 -1.04034270 20.59956535 20.59956535 10.29978268 +1704 2 -1.04034270 22.65952189 22.65952189 10.29978268 +1705 2 -1.04034270 10.29978268 20.59956535 16.47965228 +1706 2 -1.04034270 8.23982614 22.65952189 16.47965228 +1707 2 -1.04034270 8.23982614 20.59956535 18.53960882 +1708 2 -1.04034270 10.29978268 22.65952189 18.53960882 +1709 2 -1.04034270 22.65952189 20.59956535 12.35973921 +1710 2 -1.04034270 20.59956535 22.65952189 12.35973921 +1711 2 -1.04034270 20.59956535 20.59956535 14.41969575 +1712 2 -1.04034270 22.65952189 22.65952189 14.41969575 +1713 2 -1.04034270 6.17986961 8.23982614 20.59956535 +1714 2 -1.04034270 4.11991307 10.29978268 20.59956535 +1715 2 -1.04034270 4.11991307 8.23982614 22.65952189 +1716 2 -1.04034270 6.17986961 10.29978268 22.65952189 +1717 2 -1.04034270 22.65952189 20.59956535 16.47965228 +1718 2 -1.04034270 20.59956535 22.65952189 16.47965228 +1719 2 -1.04034270 20.59956535 20.59956535 18.53960882 +1720 2 -1.04034270 22.65952189 22.65952189 18.53960882 +1721 2 -1.04034270 10.29978268 20.59956535 20.59956535 +1722 2 -1.04034270 8.23982614 22.65952189 20.59956535 +1723 2 -1.04034270 8.23982614 20.59956535 22.65952189 +1724 2 -1.04034270 10.29978268 22.65952189 22.65952189 +1725 2 -1.04034270 22.65952189 20.59956535 20.59956535 +1726 2 -1.04034270 20.59956535 22.65952189 20.59956535 +1727 2 -1.04034270 20.59956535 20.59956535 22.65952189 +1728 2 -1.04034270 22.65952189 22.65952189 22.65952189 diff --git a/examples/streitz/in.ctip b/examples/streitz/in.ctip new file mode 100644 index 0000000000..e6d53933b4 --- /dev/null +++ b/examples/streitz/in.ctip @@ -0,0 +1,43 @@ +#CTIP potential for NiO +#Contributing author: Gabriel Plummer (NASA) + +#Initialize +units metal +atom_style charge +dimension 3 +boundary p p p + +#Create Structure +read_data data.ctip + +#Define Charges +group type1 type 1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +#Define Potential +pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 +pair_coeff * * eam/fs NiO.eam.fs Ni O +pair_coeff * * coul/ctip NiO.ctip Ni O +fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 + +#Setup +timestep 0.001 +thermo 100 +thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2 + +#Minimization +fix relax all box/relax iso 0 +minimize 1e-10 1e-10 100000 100000 +unfix relax + +#Dynamics +reset_timestep 0 +variable T equal 1000 +variable rnd equal round(random(0,999,${T})) +velocity all create ${T} ${rnd} mom yes rot yes +fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1 +run 1000 diff --git a/examples/streitz/log.11Sep24.ctip.g++.1 b/examples/streitz/log.11Sep24.ctip.g++.1 new file mode 100644 index 0000000000..8ca0f4ccf2 --- /dev/null +++ b/examples/streitz/log.11Sep24.ctip.g++.1 @@ -0,0 +1,186 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#CTIP potential for NiO +#Contributing author: Gabriel Plummer (NASA) + +#Initialize +units metal +atom_style charge +dimension 3 +boundary p p p + +#Create Structure +read_data data.ctip +Reading data file ... + orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1728 atoms + read_data CPU = 0.004 seconds + +#Define Charges +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +864 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +#Define Potential +pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 +pair_coeff * * eam/fs NiO.eam.fs Ni O +Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29 +pair_coeff * * coul/ctip NiO.ctip Ni O +Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11 +fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 + +#Setup +timestep 0.001 +thermo 100 +thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2 + +#Minimization +fix relax all box/relax iso 0 +minimize 1e-10 1e-10 100000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/fs, perpetual, trim from (2) + attributes: half, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (2) pair coul/ctip, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/ctip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies + (src/min.cpp:219) +Per MPI rank memory allocation (min/avg/max) = 55.22 | 55.22 | 55.22 Mbytes + Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 + 0 0 -9633.183 24.719478 24.719478 24.719478 -1491.273 -1491.273 -1491.273 1.2374666 -1.2374666 + 6 0 -9633.1929 24.707505 24.707505 24.707505 0.0050470506 0.0050470504 0.0050470502 1.2410908 -1.2410908 +Loop time of 1.04745 on 1 procs for 6 steps with 1728 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -9633.18301850704 -9633.19294329023 -9633.19294333485 + Force two-norm initial, final = 42.177998 0.00014264694 + Force max component initial, final = 42.177998 0.00014260857 + Final line search alpha, max atom move = 0.0079490417 1.1336014e-06 + Iterations, force evaluations = 6 8 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.3534 | 0.3534 | 0.3534 | 0.0 | 33.74 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0004205 | 0.0004205 | 0.0004205 | 0.0 | 0.04 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0.69216 | 0.69216 | 0.69216 | 0.0 | 66.08 +Other | | 0.001461 | | | 0.14 + +Nlocal: 1728 ave 1728 max 1728 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13897 ave 13897 max 13897 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 216000 ave 216000 max 216000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.34317e+06 ave 2.34317e+06 max 2.34317e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2343168 +Ave neighs/atom = 1356 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix relax + +#Dynamics +reset_timestep 0 +variable T equal 1000 +variable rnd equal round(random(0,999,${T})) +variable rnd equal round(random(0,999,1000)) +velocity all create ${T} ${rnd} mom yes rot yes +velocity all create 1000 ${rnd} mom yes rot yes +velocity all create 1000 233 mom yes rot yes +fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1 +fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1 +fix npt all npt temp 1000 1000 0.1 iso 0 0 1 +run 1000 +Per MPI rank memory allocation (min/avg/max) = 54.35 | 54.35 | 54.35 Mbytes + Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 + 0 1000 -9633.1929 24.707505 24.707505 24.707505 15934.991 15754.787 15735.602 1.2410908 -1.2410908 + 100 600.77874 -9528.0602 24.816519 24.816519 24.816519 -16709.313 -15443.072 -17750.832 1.2181988 -1.2181988 + 200 578.84295 -9490.9794 24.812627 24.812627 24.812627 -5879.8769 -4851.4601 -6722.107 1.2254363 -1.2254363 + 300 694.7973 -9478.5512 24.764285 24.764285 24.764285 14639.415 13827.989 13766.766 1.2372201 -1.2372201 + 400 803.93731 -9462.2542 24.866629 24.866629 24.866629 -4644.2854 -6017.2884 -7744.2567 1.2086229 -1.2086229 + 500 893.70492 -9441.0072 24.891756 24.891756 24.891756 -5784.2232 -8219.1644 -4187.392 1.2001224 -1.2001224 + 600 947.21728 -9416.7532 24.863623 24.863623 24.863623 11265.076 12952.469 11331.883 1.2115124 -1.2115124 + 700 1040.4874 -9409.8397 24.933859 24.933859 24.933859 -6570.5927 -8532.7457 -3284.7317 1.1902794 -1.1902794 + 800 1037.9366 -9398.4828 24.935138 24.935138 24.935138 -4681.8676 -2576.4998 -7160.562 1.1880324 -1.1880324 + 900 1049.4211 -9411.115 24.899733 24.899733 24.899733 3250.2695 8121.9271 5945.0542 1.2024086 -1.2024086 + 1000 964.18789 -9412.4405 24.926442 24.926442 24.926442 -7652.603 -5142.9259 -8351.8835 1.1908935 -1.1908935 +Loop time of 183.932 on 1 procs for 1000 steps with 1728 atoms + +Performance: 0.470 ns/day, 51.092 hours/ns, 5.437 timesteps/s, 9.395 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 37.347 | 37.347 | 37.347 | 0.0 | 20.30 +Neigh | 0.22667 | 0.22667 | 0.22667 | 0.0 | 0.12 +Comm | 0.052514 | 0.052514 | 0.052514 | 0.0 | 0.03 +Output | 0.00053967 | 0.00053967 | 0.00053967 | 0.0 | 0.00 +Modify | 146.29 | 146.29 | 146.29 | 0.0 | 79.53 +Other | | 0.01552 | | | 0.01 + +Nlocal: 1728 ave 1728 max 1728 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13901 ave 13901 max 13901 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 210388 ave 210388 max 210388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.23448e+06 ave 2.23448e+06 max 2.23448e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2234476 +Ave neighs/atom = 1293.0995 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:03:05 diff --git a/examples/streitz/log.11Sep24.ctip.g++.4 b/examples/streitz/log.11Sep24.ctip.g++.4 new file mode 100644 index 0000000000..1fef07a7d2 --- /dev/null +++ b/examples/streitz/log.11Sep24.ctip.g++.4 @@ -0,0 +1,186 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#CTIP potential for NiO +#Contributing author: Gabriel Plummer (NASA) + +#Initialize +units metal +atom_style charge +dimension 3 +boundary p p p + +#Create Structure +read_data data.ctip +Reading data file ... + orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1728 atoms + read_data CPU = 0.007 seconds + +#Define Charges +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +864 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +#Define Potential +pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 +pair_coeff * * eam/fs NiO.eam.fs Ni O +Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29 +pair_coeff * * coul/ctip NiO.ctip Ni O +Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11 +fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 + +#Setup +timestep 0.001 +thermo 100 +thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2 + +#Minimization +fix relax all box/relax iso 0 +minimize 1e-10 1e-10 100000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/fs, perpetual, trim from (2) + attributes: half, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (2) pair coul/ctip, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/ctip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies + (src/min.cpp:219) +Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes + Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 + 0 0 -9633.183 24.719478 24.719478 24.719478 -1491.273 -1491.273 -1491.273 1.2374666 -1.2374666 + 6 0 -9633.1929 24.707505 24.707505 24.707505 0.0050498849 0.0050498856 0.0050498855 1.2410908 -1.2410908 +Loop time of 0.288818 on 4 procs for 6 steps with 1728 atoms + +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -9633.18301849946 -9633.19294329957 -9633.19294333066 + Force two-norm initial, final = 42.177998 0.00014286398 + Force max component initial, final = 42.177998 0.00014268867 + Final line search alpha, max atom move = 0.0079490643 1.1342414e-06 + Iterations, force evaluations = 6 8 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.09401 | 0.095886 | 0.097631 | 0.4 | 33.20 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0024298 | 0.004185 | 0.0060676 | 2.1 | 1.45 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0.18779 | 0.1878 | 0.18781 | 0.0 | 65.02 +Other | | 0.000945 | | | 0.33 + +Nlocal: 432 ave 432 max 432 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 8593 ave 8593 max 8593 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 54000 ave 54000 max 54000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 585792 ave 585792 max 585792 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2343168 +Ave neighs/atom = 1356 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix relax + +#Dynamics +reset_timestep 0 +variable T equal 1000 +variable rnd equal round(random(0,999,${T})) +variable rnd equal round(random(0,999,1000)) +velocity all create ${T} ${rnd} mom yes rot yes +velocity all create 1000 ${rnd} mom yes rot yes +velocity all create 1000 233 mom yes rot yes +fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1 +fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1 +fix npt all npt temp 1000 1000 0.1 iso 0 0 1 +run 1000 +Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes + Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 + 0 1000 -9633.1929 24.707505 24.707505 24.707505 15934.991 15754.787 15735.602 1.2410908 -1.2410908 + 100 600.77874 -9528.0602 24.816519 24.816519 24.816519 -16709.313 -15443.072 -17750.832 1.2181988 -1.2181988 + 200 578.84295 -9490.9794 24.812627 24.812627 24.812627 -5879.8769 -4851.4601 -6722.107 1.2254363 -1.2254363 + 300 694.7973 -9478.5512 24.764285 24.764285 24.764285 14639.415 13827.989 13766.766 1.2372201 -1.2372201 + 400 803.93731 -9462.2542 24.866629 24.866629 24.866629 -4644.2853 -6017.2884 -7744.2567 1.2086229 -1.2086229 + 500 893.70492 -9441.0072 24.891756 24.891756 24.891756 -5784.2232 -8219.1644 -4187.392 1.2001224 -1.2001224 + 600 947.21728 -9416.7532 24.863623 24.863623 24.863623 11265.076 12952.469 11331.883 1.2115124 -1.2115124 + 700 1040.4874 -9409.8397 24.933859 24.933859 24.933859 -6570.5926 -8532.7456 -3284.7317 1.1902794 -1.1902794 + 800 1037.9366 -9398.4828 24.935138 24.935138 24.935138 -4681.8675 -2576.5001 -7160.5622 1.1880324 -1.1880324 + 900 1049.4211 -9411.115 24.899733 24.899733 24.899733 3250.2695 8121.9274 5945.0541 1.2024086 -1.2024086 + 1000 964.18789 -9412.4405 24.926442 24.926442 24.926442 -7652.603 -5142.926 -8351.8839 1.1908935 -1.1908935 +Loop time of 63.5378 on 4 procs for 1000 steps with 1728 atoms + +Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s, 27.196 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.737 | 12.782 | 12.839 | 1.1 | 20.12 +Neigh | 0.082989 | 0.083627 | 0.084898 | 0.3 | 0.13 +Comm | 0.39773 | 0.45431 | 0.49896 | 5.5 | 0.72 +Output | 0.00038299 | 0.0004067 | 0.00047658 | 0.0 | 0.00 +Modify | 50.207 | 50.207 | 50.208 | 0.0 | 79.02 +Other | | 0.01047 | | | 0.02 + +Nlocal: 432 ave 446 max 421 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 8594.5 ave 8608 max 8579 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 52597 ave 54466 max 51209 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +FullNghs: 558619 ave 576961 max 544134 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 2234476 +Ave neighs/atom = 1293.0995 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:01:04 diff --git a/potentials/NiO.ctip b/potentials/NiO.ctip new file mode 100644 index 0000000000..c4273f2d63 --- /dev/null +++ b/potentials/NiO.ctip @@ -0,0 +1,4 @@ +# CTIP potential parameters for Ni-O UNITS: metal DATE: 2024-09-11 CONTRIBUTOR: Gabriel Plummer gabriel.w.plummer@nasa.gov +# X (eV) J (eV) gamma (1/ang) zeta (1/ang) Z (e) qmin qmax omega +Ni -5.840000 14.157390 0.549290 0.000000 0.000000 0.000000 2.000000 100.000 +O 0.000000 15.655862 1.428571 0.000000 0.000000 -2.000000 0.000000 100.000 diff --git a/potentials/NiO.eam.fs b/potentials/NiO.eam.fs new file mode 100644 index 0000000000..a084dd89ac --- /dev/null +++ b/potentials/NiO.eam.fs @@ -0,0 +1,18007 @@ +DATE: 2024-04-29 UNITS: metal CONTRIBUTOR: Gabriel Plummer CITATION: M.I. Mendelev, unpublished +NiO EAM potential for use with coul/ctip and qeq/ctip +The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5) +2 Ni O +10000 2.00000000000000E-0002 10000 6.00000000000000E-0004 6.00000000000000E+0000 +28 5.86934000000000E+0001 3.46063211494988E+0000 fcc +0 -1.41421356237310E-0001 -2.00000000000000E-0001 -2.44948974278318E-0001 -2.82842712474619E-0001 +-3.16227766016838E-0001 -3.46410161513775E-0001 -3.74165738677394E-0001 -4.00000000000000E-0001 -4.24264068711929E-0001 +-4.47213595499958E-0001 -4.69041575982343E-0001 -4.89897948556636E-0001 -5.09901951359279E-0001 -5.29150262212918E-0001 +-5.47722557505166E-0001 -5.65685424949238E-0001 -5.83095189484530E-0001 -6.00000000000000E-0001 -6.16441400296898E-0001 +-6.32455532033676E-0001 -6.48074069840786E-0001 -6.63324958071080E-0001 -6.78232998312527E-0001 -6.92820323027551E-0001 +-7.07106781186548E-0001 -7.21110255092798E-0001 -7.34846922834953E-0001 -7.48331477354788E-0001 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--git a/potentials/README b/potentials/README index e6b5ef1bbe..6c22efc196 100644 --- a/potentials/README +++ b/potentials/README @@ -90,6 +90,7 @@ cdeam concentration-dependent EAM cgdna potential files for styles in the CG-DNA package comb COMB potential comb3 COMB3 potential +ctip Coulombic portion of CTIP potential eam embedded atom method (EAM) single element, DYNAMO funcfl format eam.alloy EAM multi-element alloy, DYNAMO setfl format eam.fs Finnis-Sinclair EAM format (single element or alloy) diff --git a/src/.gitignore b/src/.gitignore index e557a8cbb2..b0c27849b2 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -439,6 +439,8 @@ /pair_coul_cut_global.h /pair_coul_streitz.cpp /pair_coul_streitz.h +/pair_coul_ctip.cpp +/pair_coul_ctip.h /pair_gauss.cpp /pair_gauss.h /pair_lj96_cut.cpp @@ -978,6 +980,8 @@ /fix_pour.h /fix_qeq_comb.cpp /fix_qeq_comb.h +/fix_qeq_ctip.cpp +/fix_qeq_ctip.h /fix_qeq_fire.cpp /fix_qeq_fire.h /fix_qeq_reaxff.cpp diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp new file mode 100644 index 0000000000..b22fbce0f3 --- /dev/null +++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp @@ -0,0 +1,580 @@ +/* ---------------------------------------------------------------------- + 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: Gabriel Plummer (NASA) +------------------------------------------------------------------------- */ + +#include "pair_coul_ctip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "ewald_const.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "potential_file_reader.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace EwaldConst; + +static constexpr int DELTA = 4; + +/* ---------------------------------------------------------------------- */ + +PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : + Pair(lmp), params(nullptr), shield(nullptr), shieldcu(nullptr), reffc(nullptr), + reffcsq(nullptr), reffc4(nullptr), reffc7(nullptr), s2d_shift(nullptr), f_shift(nullptr), + e_shift(nullptr), self_factor(nullptr), qeq_x(nullptr), qeq_j(nullptr), qeq_g(nullptr), + qeq_z(nullptr), qeq_c(nullptr), qeq_q1(nullptr), qeq_q2(nullptr), qeq_w(nullptr) +{ + single_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairCoulCTIP::~PairCoulCTIP() +{ + if (copymode) return; + + memory->sfree(params); + memory->destroy(elem1param); + memory->destroy(shield); + memory->destroy(shieldcu); + memory->destroy(reffc); + memory->destroy(reffcsq); + memory->destroy(reffc4); + memory->destroy(reffc7); + memory->destroy(s2d_shift); + memory->destroy(f_shift); + memory->destroy(e_shift); + memory->destroy(self_factor); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(qeq_x); + memory->destroy(qeq_j); + memory->destroy(qeq_g); + memory->destroy(qeq_z); + memory->destroy(qeq_c); + memory->destroy(qeq_q1); + memory->destroy(qeq_q2); + memory->destroy(qeq_w); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairCoulCTIP::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + int iparam_i, jparam_j; + double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul, fpair; + double r, rsq, reff, reffsq, reff4, forcecoul, factor_coul; + double prefactor, erfcc, erfcd, t; + double selfion; + int *ilist, *jlist, *numneigh, **firstneigh; + + ecoul = 0.0; + selfion = 0.0; + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + double erfcd_cut, t_cut, erfcc_cut; + erfcd_cut = exp(-alpha * alpha * cut_coulsq); + t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul); + erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut; + + 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]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + iparam_i = elem1param[itype]; + + selfion = self(¶ms[iparam_i], qtmp); + + if (evflag) ev_tally(i, i, nlocal, 0, 0.0, selfion, 0.0, 0.0, 0.0, 0.0); + + if (eflag) { + double e_self = self_factor[iparam_i][iparam_i] * qtmp * qtmp; + ev_tally(i, i, nlocal, 0, 0.0, e_self, 0.0, 0.0, 0.0, 0.0); + } + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cut_coulsq) { + jtype = map[type[j]]; + jparam_j = elem1param[jtype]; + r = sqrt(rsq); + reff = cbrt(rsq * r + 1 / shieldcu[iparam_i][jparam_j]); + reffsq = reff * reff; + reff4 = reffsq * reffsq; + prefactor = qqrd2e * qtmp * q[j] / r; + erfcd = exp(-alpha * alpha * rsq); + t = 1.0 / (1.0 + EWALD_P * alpha * r); + erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd; + + forcecoul = prefactor * + (erfcc / r + 2.0 * alpha / MY_PIS * erfcd + rsq * r / reff4 - 1 / r - + r * f_shift[iparam_i][jparam_j] + r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul)) * + r; + if (factor_coul < 1.0) forcecoul -= (1.0 - factor_coul) * prefactor; + fpair = forcecoul / rsq; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + if (eflag) { + ecoul = prefactor * + (erfcc + r / reff - 1 - r * erfcc_cut / cut_coul - r / reffc[iparam_i][jparam_j] + + r / cut_coul + r * f_shift[iparam_i][jparam_j] * (r - cut_coul) - + r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul) * (r - cut_coul) * 0.5); + if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor; + } else + ecoul = 0.0; + + if (evflag) ev_tally(i, j, nlocal, newton_pair, 0.0, ecoul, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +double PairCoulCTIP::self(Param *param, double qi) +{ + double s1 = param->chi, s2 = param->eta, s3 = param->qmin, s4 = param->qmax, s5 = param->omega; + + if (qi < s3) { + return qi * ((s1 - 2 * s3 * s5) + qi * (0.50 * s2 + s5)) + s3 * s3 * s5; + } else if (qi < s4) { + return qi * (s1 + qi * (0.50 * s2)); + } else { + return qi * ((s1 - 2 * s4 * s5) + qi * (0.50 * s2 + s5)) + s4 * s4 * s5; + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairCoulCTIP::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + + memory->create(qeq_x, n + 1, "pair:qeq_x"); + memory->create(qeq_j, n + 1, "pair:qeq_j"); + memory->create(qeq_g, n + 1, "pair:qeq_g"); + memory->create(qeq_z, n + 1, "pair:qeq_z"); + memory->create(qeq_c, n + 1, "pair:qeq_c"); + memory->create(qeq_q1, n + 1, "pair:qeq_q1"); + memory->create(qeq_q2, n + 1, "pair:qeq_q2"); + memory->create(qeq_w, n + 1, "pair:qeq_w"); + + map = new int[n + 1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCoulCTIP::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR, "Illegal pair_style command"); + + alpha = utils::numeric(FLERR, arg[0], false, lmp); + cut_coul = utils::numeric(FLERR, arg[1], false, lmp); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairCoulCTIP::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + map_element2type(narg - 3, arg + 3); + + // read potential file and initialize potential parameters + + read_file(arg[2]); + setup_params(); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairCoulCTIP::init_style() +{ + if (!atom->q_flag) error->all(FLERR, "Pair style coul/ctip requires atom attribute q"); + + neighbor->add_request(this); + + cut_coulsq = cut_coul * cut_coul; + + memory->destroy(shield); + memory->destroy(shieldcu); + memory->destroy(reffc); + memory->destroy(reffcsq); + memory->destroy(reffc4); + memory->destroy(reffc7); + memory->destroy(s2d_shift); + memory->destroy(f_shift); + memory->destroy(e_shift); + memory->destroy(self_factor); + + memory->create(shield, nelements, nelements, "pair:shield"); + memory->create(shieldcu, nelements, nelements, "pair:shieldcu"); + memory->create(reffc, nelements, nelements, "pair:reffc"); + memory->create(reffcsq, nelements, nelements, "pair:reffcsq"); + memory->create(reffc4, nelements, nelements, "pair:reffc4"); + memory->create(reffc7, nelements, nelements, "pair:reffc7"); + memory->create(s2d_shift, nelements, nelements, "pair:s2d_shift"); + memory->create(f_shift, nelements, nelements, "pair:f_shift"); + memory->create(e_shift, nelements, nelements, "pair:e_shift"); + memory->create(self_factor, nelements, nelements, "pair:self_factor"); + + double qqrd2e = force->qqrd2e; + double cut_coulcu, cut_coul4, alphacu, erfcd_cut, t_cut, erfcc_cut; + cut_coulcu = cut_coulsq * cut_coul; + cut_coul4 = cut_coulsq * cut_coulsq; + alphacu = alpha * alpha * alpha; + erfcd_cut = exp(-alpha * alpha * cut_coulsq); + t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul); + erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut; + + for (int elt1 = 0; elt1 < nelements; elt1++) { + for (int elt2 = 0; elt2 < nelements; elt2++) { + shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma); + shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2]; + reffc[elt1][elt2] = std::cbrt(cut_coulcu + 1.0 / shieldcu[elt1][elt2]); + reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2]; + reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2]; + reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2]; + s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu + + 4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut - + 2.0 / cut_coulcu + 4.0 * cut_coul4 / reffc7[elt1][elt2] - + 2.0 * cut_coul / reffc4[elt1][elt2]; + f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul - + 1.0 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2]; + e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut - + 2.0 / cut_coul + 1.0 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] + + s2d_shift[elt1][elt2] * cut_coulsq * 0.5; + self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e; + } + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairCoulCTIP::init_one(int /*i*/, int /*j*/) +{ + return cut_coul; +} + +/* ---------------------------------------------------------------------- */ + +void PairCoulCTIP::read_file(char *file) +{ + memory->sfree(params); + params = nullptr; + nparams = 0; + maxparam = 0; + + // open file on proc 0 + if (comm->me == 0) { + PotentialFileReader reader(lmp, file, "coul/ctip"); + char *line; + + while ((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); + + std::string iname = values.next_string(); + + // ielement = 1st args + int ielement; + + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA * sizeof(Param)); + } + + params[nparams].ielement = ielement; + params[nparams].chi = values.next_double(); + params[nparams].eta = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].zeta = values.next_double(); + params[nparams].zcore = values.next_double(); + params[nparams].qmin = values.next_double(); + params[nparams].qmax = values.next_double(); + params[nparams].omega = values.next_double(); + + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + // parameter sanity check + + if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 || params[nparams].zcore < 0.0 || + params[nparams].gamma < 0.0 || params[nparams].qmin > params[nparams].qmax || + params[nparams].omega < 0.0) + error->one(FLERR, "Illegal coul/ctip parameter"); + + nparams++; + } + } + + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if (comm->me != 0) { + params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void PairCoulCTIP::setup_params() +{ + int i, m, n; + + // set elem1param + + memory->destroy(elem1param); + memory->create(elem1param, nelements, "pair:elem1param"); + + for (i = 0; i < nelements; i++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement) { + if (n >= 0) error->all(FLERR, "Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR, "Potential file is missing an entry"); + elem1param[i] = n; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulCTIP::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCoulCTIP::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulCTIP::write_restart_settings(FILE *fp) +{ + fwrite(&alpha, sizeof(double), 1, fp); + fwrite(&cut_coul, 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 PairCoulCTIP::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR, &alpha, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut_coul, 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(&alpha, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_coul, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void *PairCoulCTIP::extract(const char *str, int &dim) +{ + if (strcmp(str, "cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + if (strcmp(str, "chi") == 0 && qeq_x) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_x[i] = params[map[i]].chi; + else + qeq_x[i] = 0.0; + return (void *) qeq_x; + } + if (strcmp(str, "eta") == 0 && qeq_j) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_j[i] = params[map[i]].eta; + else + qeq_j[i] = 0.0; + return (void *) qeq_j; + } + if (strcmp(str, "gamma") == 0 && qeq_g) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_g[i] = params[map[i]].gamma; + else + qeq_g[i] = 0.0; + return (void *) qeq_g; + } + if (strcmp(str, "zeta") == 0 && qeq_z) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_z[i] = params[map[i]].zeta; + else + qeq_z[i] = 0.0; + return (void *) qeq_z; + } + if (strcmp(str, "zcore") == 0 && qeq_c) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_c[i] = params[map[i]].zcore; + else + qeq_c[i] = 0.0; + return (void *) qeq_c; + } + if (strcmp(str, "qmin") == 0 && qeq_q1) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_q1[i] = params[map[i]].qmin; + else + qeq_q1[i] = 0.0; + return (void *) qeq_q1; + } + if (strcmp(str, "qmax") == 0 && qeq_q2) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_q2[i] = params[map[i]].qmax; + else + qeq_q2[i] = 0.0; + return (void *) qeq_q2; + } + if (strcmp(str, "omega") == 0 && qeq_w) { + dim = 1; + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) + qeq_w[i] = params[map[i]].omega; + else + qeq_w[i] = 0.0; + return (void *) qeq_w; + } + return nullptr; +} diff --git a/src/EXTRA-PAIR/pair_coul_ctip.h b/src/EXTRA-PAIR/pair_coul_ctip.h new file mode 100644 index 0000000000..7694f298b5 --- /dev/null +++ b/src/EXTRA-PAIR/pair_coul_ctip.h @@ -0,0 +1,70 @@ +/* -*- 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(coul/ctip,PairCoulCTIP); +// clang-format on +#else + +#ifndef LMP_PAIR_COUL_CTIP_H +#define LMP_PAIR_COUL_CTIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairCoulCTIP : public Pair { + public: + PairCoulCTIP(class LAMMPS *); + ~PairCoulCTIP() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void *extract(const char *, int &) override; + + static constexpr int NPARAMS_PER_LINE = 9; + + protected: + double cut_coul, cut_coulsq; + double alpha; + + struct Param { + double chi, eta, gamma, zeta, zcore, qmin, qmax, omega; + int ielement; + }; + + Param *params; + + double **shield, **shieldcu, **reffc, **reffcsq, **reffc4, **reffc7; + double **s2d_shift, **f_shift, **e_shift, **self_factor; + + double *qeq_x, *qeq_j, *qeq_g, *qeq_z, *qeq_c, *qeq_q1, *qeq_q2, *qeq_w; + + void allocate(); + + void read_file(char *); + void setup_params(); + double self(Param *, double); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index a4e76aa87a..65cc356739 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -61,6 +61,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; extscalar = 0; time_depend = 1; + initialize_flag = 0; if (!atom->radius_flag || !atom->rmass_flag) error->all(FLERR, "Fix pour requires atom attributes radius, rmass"); @@ -156,10 +157,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : memory->create(coords, natom_max, 4, "pour:coords"); memory->create(imageflags, natom_max, "pour:imageflags"); - // find max atom and molecule IDs just once - - if (idnext) find_maxid(); - // random number generator, same for all procs // warm up the generator 30x to avoid correlations in first-particle // positions if runs are repeated with consecutive seeds @@ -173,95 +170,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : MPI_Comm_size(world, &nprocs); recvcounts = new int[nprocs]; displs = new int[nprocs]; - - // grav = gravity in distance/time^2 units - // assume grav = -magnitude at this point, enforce in init() - - auto fixlist = modify->get_fix_by_style("^gravity"); - if (fixlist.size() != 1) - error->all(FLERR, "There must be exactly one fix gravity defined for fix pour"); - auto fixgrav = dynamic_cast(fixlist.front()); - - grav = -fixgrav->magnitude * force->ftm2v; - - // nfreq = timesteps between insertions - // should be time for a particle to fall from top of insertion region - // to bottom, taking into account that the region may be moving - // set these 2 eqs equal to each other, solve for smallest positive t - // x = zhi + vz*t + 1/2 grav t^2 - // x = zlo + rate*t - // gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav - // where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0 - - double v_relative, delta; - if (domain->dimension == 3) { - v_relative = vz - rate; - delta = zhi - zlo; - } else { - v_relative = vy - rate; - delta = yhi - ylo; - } - double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav; - nfreq = static_cast(t / update->dt + 0.5); - - // 1st insertion on next timestep - - force_reneighbor = 1; - next_reneighbor = update->ntimestep + 1; - nfirst = next_reneighbor; - ninserted = 0; - - // nper = # to insert each time - // depends on specified volume fraction - // volume = volume of insertion region - // volume_one = volume of inserted particle (with max possible radius) - // in 3d, ensure dy >= 1, for quasi-2d simulations - - double volume, volume_one = 1.0; - - molradius_max = 0.0; - if (mode == MOLECULE) { - for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius); - } - - if (domain->dimension == 3) { - if (region_style == 1) { - double dy = yhi - ylo; - if (dy < 1.0) dy = 1.0; - volume = (xhi - xlo) * dy * (zhi - zlo); - } else - volume = MY_PI * rc * rc * (zhi - zlo); - if (mode == MOLECULE) { - volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max; - } else if (dstyle == ONE || dstyle == RANGE) { - volume_one = MY_4PI3 * radius_max * radius_max * radius_max; - } else if (dstyle == POLY) { - volume_one = 0.0; - for (int i = 0; i < npoly; i++) - volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i]; - } - } else { - volume = (xhi - xlo) * (yhi - ylo); - if (mode == MOLECULE) { - volume_one = MY_PI * molradius_max * molradius_max; - } else if (dstyle == ONE || dstyle == RANGE) { - volume_one = MY_PI * radius_max * radius_max; - } else if (dstyle == POLY) { - volume_one = 0.0; - for (int i = 0; i < npoly; i++) - volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i]; - } - } - - nper = static_cast(volfrac * volume / volume_one); - if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0"); - int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq; - - // print stats - - if (me == 0) - utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n", nper, nfreq, - ninsert, nfinal); } /* ---------------------------------------------------------------------- */ @@ -299,9 +207,7 @@ void FixPour::init() region = domain->get_region_by_id(idregion); if (!region) error->all(FLERR, "Fix pour region {} does not exist", idregion); - // ensure gravity fix (still) exists - // for 3d must point in -z, for 2d must point in -y - // else insertion cannot work + // Find gravity fix auto fixlist = modify->get_fix_by_style("^gravity"); if (fixlist.size() != 1) @@ -310,6 +216,108 @@ void FixPour::init() if (fixgrav->varflag != FixGravity::CONSTANT) error->all(FLERR, "Fix gravity for fix pour must be constant"); + // Perform one time initialization operations + // outside of constructor in case fix definition precedes timestep definition/atom creation + + if (!initialize_flag) { + initialize_flag = 1; + + // find max atom and molecule IDs just once + + if (idnext) find_maxid(); + + // grav = gravity in distance/time^2 units + // assume grav = -magnitude at this point, enforce in init() + + grav = -fixgrav->magnitude * force->ftm2v; + + // nfreq = timesteps between insertions + // should be time for a particle to fall from top of insertion region + // to bottom, taking into account that the region may be moving + // set these 2 eqs equal to each other, solve for smallest positive t + // x = zhi + vz*t + 1/2 grav t^2 + // x = zlo + rate*t + // gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav + // where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0 + + double v_relative, delta; + if (domain->dimension == 3) { + v_relative = vz - rate; + delta = zhi - zlo; + } else { + v_relative = vy - rate; + delta = yhi - ylo; + } + double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav; + nfreq = static_cast(t / update->dt + 0.5); + + // 1st insertion on next timestep + + force_reneighbor = 1; + next_reneighbor = update->ntimestep + 1; + nfirst = next_reneighbor; + ninserted = 0; + + // nper = # to insert each time + // depends on specified volume fraction + // volume = volume of insertion region + // volume_one = volume of inserted particle (with max possible radius) + // in 3d, ensure dy >= max diameter, for quasi-2d simulations + + double volume, volume_one = 1.0; + + molradius_max = 0.0; + if (mode == MOLECULE) { + for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius); + } + + if (domain->dimension == 3) { + if (region_style == 1) { + double dy = yhi - ylo; + if (dy < (2 * radius_max)) dy = (2 * radius_max); + volume = (xhi - xlo) * dy * (zhi - zlo); + } else + volume = MY_PI * rc * rc * (zhi - zlo); + if (mode == MOLECULE) { + volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max; + } else if (dstyle == ONE || dstyle == RANGE) { + volume_one = MY_4PI3 * radius_max * radius_max * radius_max; + } else if (dstyle == POLY) { + volume_one = 0.0; + for (int i = 0; i < npoly; i++) + volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i]; + } + } else { + volume = (xhi - xlo) * (yhi - ylo); + if (mode == MOLECULE) { + volume_one = MY_PI * molradius_max * molradius_max; + } else if (dstyle == ONE || dstyle == RANGE) { + volume_one = MY_PI * radius_max * radius_max; + } else if (dstyle == POLY) { + volume_one = 0.0; + for (int i = 0; i < npoly; i++) + volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i]; + } + } + + nper = static_cast(volfrac * volume / volume_one); + if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0"); + int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq; + + // print stats + + if (me == 0) + utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n", nper, nfreq, + ninsert, nfinal); + } + + // ensure gravity fix (still) exists + // for 3d must point in -z, for 2d must point in -y + // else insertion cannot work + + double gnew = -fixgrav->magnitude * force->ftm2v; + if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created"); + double xgrav = fixgrav->xgrav; double ygrav = fixgrav->ygrav; double zgrav = fixgrav->zgrav; @@ -322,9 +330,6 @@ void FixPour::init() error->all(FLERR, "Gravity must point in -y to use with fix pour in 2d"); } - double gnew = -fixgrav->magnitude * force->ftm2v; - if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created"); - // if rigidflag defined, check for rigid/small fix // its molecule template must be same as this one @@ -895,13 +900,13 @@ void FixPour::options(int narg, char **arg) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg], "region") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour region", error); region = domain->get_region_by_id(arg[iarg + 1]); if (!region) error->all(FLERR, "Fix pour region {} does not exist", arg[iarg + 1]); idregion = utils::strdup(arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "mol") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour mol", error); int imol = atom->find_molecule(arg[iarg + 1]); if (imol == -1) error->all(FLERR, "Molecule template ID for fix pour does not exist"); mode = MOLECULE; @@ -914,37 +919,37 @@ void FixPour::options(int narg, char **arg) molfrac[nmol - 1] = 1.0; iarg += 2; } else if (strcmp(arg[iarg], "molfrac") == 0) { - if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command"); - if (iarg + nmol + 1 > narg) error->all(FLERR, "Illegal fix pour command"); + if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command, must specify mol keyword before molfrac"); + if (iarg + nmol + 1 > narg) utils::missing_cmd_args(FLERR, "pour molfrac", error); molfrac[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp); for (int i = 1; i < nmol; i++) molfrac[i] = molfrac[i - 1] + utils::numeric(FLERR, arg[iarg + i + 1], false, lmp); if (molfrac[nmol - 1] < 1.0 - EPSILON || molfrac[nmol - 1] > 1.0 + EPSILON) - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command molfrac: {}", molfrac[nmol - 1]); molfrac[nmol - 1] = 1.0; iarg += nmol + 1; } else if (strcmp(arg[iarg], "rigid") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rigid", error); delete[] idrigid; idrigid = utils::strdup(arg[iarg + 1]); rigidflag = 1; iarg += 2; } else if (strcmp(arg[iarg], "shake") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour shake", error); delete[] idshake; idshake = utils::strdup(arg[iarg + 1]); shakeflag = 1; iarg += 2; } else if (strcmp(arg[iarg], "id") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour id", error); if (strcmp(arg[iarg + 1], "max") == 0) idnext = 0; else if (strcmp(arg[iarg + 1], "next") == 0) idnext = 1; else - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command id argument: {}", arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "ignore") == 0) { @@ -954,27 +959,27 @@ void FixPour::options(int narg, char **arg) iarg += 1; } else if (strcmp(arg[iarg], "diam") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour diam", error); if (strcmp(arg[iarg + 1], "one") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam one", error); dstyle = ONE; radius_one = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp); radius_max = radius_one; iarg += 3; } else if (strcmp(arg[iarg + 1], "range") == 0) { - if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour diam range", error); dstyle = RANGE; radius_lo = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp); radius_hi = 0.5 * utils::numeric(FLERR, arg[iarg + 3], false, lmp); - if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour command"); + if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour radii: {} exceeds {}", radius_lo, radius_hi); radius_max = radius_hi; iarg += 4; } else if (strcmp(arg[iarg + 1], "poly") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error); dstyle = POLY; npoly = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); - if (npoly <= 0) error->all(FLERR, "Illegal fix pour command"); - if (iarg + 3 + 2 * npoly > narg) error->all(FLERR, "Illegal fix pour command"); + if (npoly <= 0) error->all(FLERR, "Illegal fix pour poly number: {}", npoly); + if (iarg + 3 + 2 * npoly > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error); radius_poly = new double[npoly]; frac_poly = new double[npoly]; iarg += 3; @@ -982,8 +987,10 @@ void FixPour::options(int narg, char **arg) for (int i = 0; i < npoly; i++) { radius_poly[i] = 0.5 * utils::numeric(FLERR, arg[iarg++], false, lmp); frac_poly[i] = utils::numeric(FLERR, arg[iarg++], false, lmp); - if (radius_poly[i] <= 0.0 || frac_poly[i] < 0.0) - error->all(FLERR, "Illegal fix pour command"); + if (radius_poly[i] <= 0.0) + error->all(FLERR, "Illegal fix pour poly radius: {}", radius_poly[i]); + if (frac_poly[i] < 0.0) + error->all(FLERR, "Illegal fix pour poly fraction: {}", frac_poly[i]); radius_max = MAX(radius_max, radius_poly[i]); } double sum = 0.0; @@ -994,41 +1001,42 @@ void FixPour::options(int narg, char **arg) error->all(FLERR, "Illegal fix pour command"); } else if (strcmp(arg[iarg], "dens") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour dens", error); density_lo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); density_hi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); - if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour command"); + if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour densities: {} exceeds {}", density_lo, density_hi); iarg += 3; } else if (strcmp(arg[iarg], "vol") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour vol", error); volfrac = utils::numeric(FLERR, arg[iarg + 1], false, lmp); maxattempt = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); iarg += 3; } else if (strcmp(arg[iarg], "rate") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rate", error); rate = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "vel") == 0) { if (domain->dimension == 3) { - if (iarg + 6 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "pour vel", error); vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); vylo = utils::numeric(FLERR, arg[iarg + 3], false, lmp); vyhi = utils::numeric(FLERR, arg[iarg + 4], false, lmp); - if (vxlo > vxhi || vylo > vyhi) error->all(FLERR, "Illegal fix pour command"); + if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour x velocities: {} exceeds {}", vxlo, vxhi); + if (vylo > vyhi) error->all(FLERR, "Illegal fix pour y velocities: {} exceeds {}", vylo, vyhi); vz = utils::numeric(FLERR, arg[iarg + 5], false, lmp); iarg += 6; } else { - if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour vel", error); vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); vy = utils::numeric(FLERR, arg[iarg + 3], false, lmp); vz = 0.0; - if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour command"); + if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour velocities: {} exceeds {}", vxlo, vxhi); iarg += 4; } } else - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command argument: {}", arg[iarg]); } } diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 57db2541df..deb7c7aa5d 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -37,7 +37,7 @@ class FixPour : public Fix { void *extract(const char *, int &) override; private: - int ninsert, ntype, seed; + int ninsert, ntype, seed, initialize_flag; int mode, idnext, dstyle, npoly, rigidflag, shakeflag; int ignoreflag, ignoreline, ignoretri; double radius_one, radius_max; diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index b8b06add2e..3336a8a4d7 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -165,6 +165,9 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : wallstyle = REGION; idregion = utils::strdup(arg[iarg+1]); iarg += 2; + // This option is only compatible with fix wall/gran/region + if (!utils::strmatch(style, "^wall/gran/region")) + error->all(FLERR, "Region option only compatible with fix wall/gran/region"); } else wallstyle = NOSTYLE; // optional args diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 21b04268c4..4882c39403 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -35,6 +35,7 @@ #include #include #include +#include #include #include diff --git a/src/QEQ/Install.sh b/src/QEQ/Install.sh index 334be24e4b..960b6d4958 100755 --- a/src/QEQ/Install.sh +++ b/src/QEQ/Install.sh @@ -44,3 +44,5 @@ action fix_qeq_shielded.cpp action fix_qeq_shielded.h action fix_qeq_slater.cpp action fix_qeq_slater.h +action fix_qeq_ctip.cpp +action fix_qeq_ctip.h diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index e09921d11b..cd331b5f30 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -27,7 +27,9 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" +#include "pair.h" #include "respa.h" +#include "suffix.h" #include "text_file_reader.h" #include "update.h" @@ -53,7 +55,7 @@ namespace { FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), list(nullptr), chi(nullptr), eta(nullptr), - gamma(nullptr), zeta(nullptr), zcore(nullptr), chizj(nullptr), shld(nullptr), + gamma(nullptr), zeta(nullptr), zcore(nullptr), qmin(nullptr), qmax(nullptr), omega(nullptr), chizj(nullptr), shld(nullptr), s(nullptr), t(nullptr), s_hist(nullptr), t_hist(nullptr), Hdia_inv(nullptr), b_s(nullptr), b_t(nullptr), p(nullptr), q(nullptr), r(nullptr), d(nullptr), qf(nullptr), q1(nullptr), q2(nullptr), qv(nullptr) @@ -75,9 +77,9 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Illegal fix qeq command"); // must have charges + if (!atom->q_flag) error->all(FLERR, "Fix {} requires atom attribute q", style); - alpha = 0.20; swa = 0.0; swb = cutoff; @@ -115,6 +117,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : q2 = nullptr; streitz_flag = 0; reax_flag = 0; + ctip_flag = 0; qv = nullptr; comm_forward = comm_reverse = 1; @@ -134,6 +137,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : streitz_flag = 1; } else if (utils::strmatch(arg[7],"^reax..")) { reax_flag = 1; + } else if (strcmp(arg[7],"coul/ctip") == 0) { + ctip_flag = 1; } else { read_file(arg[7]); } @@ -144,7 +149,6 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : FixQEq::~FixQEq() { // unregister callbacks to this fix from Atom class - if (modify->get_fix_by_id(id)) atom->delete_callback(id,Atom::GROW); memory->destroy(s_hist); @@ -155,12 +159,15 @@ FixQEq::~FixQEq() memory->destroy(shld); - if (!streitz_flag && !reax_flag) { + if (!streitz_flag && !reax_flag && !ctip_flag) { memory->destroy(chi); memory->destroy(eta); memory->destroy(gamma); memory->destroy(zeta); memory->destroy(zcore); + memory->destroy(qmin); + memory->destroy(qmax); + memory->destroy(omega); } } @@ -756,6 +763,9 @@ void FixQEq::read_file(char *file) memory->create(gamma,ntypes+1,"qeq:gamma"); memory->create(zeta,ntypes+1,"qeq:zeta"); memory->create(zcore,ntypes+1,"qeq:zcore"); + memory->create(qmin,ntypes+1,"qeq:qmin"); + memory->create(qmax,ntypes+1,"qeq:qmax"); + memory->create(omega,ntypes+1,"qeq:omega"); // read each line out of file, skipping blank lines or leading '#' // store line of params if all 3 element tags are in element list @@ -764,7 +774,7 @@ void FixQEq::read_file(char *file) int *setflag = new int[ntypes+1]; for (int n=0; n <= ntypes; ++n) { setflag[n] = 0; - chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = 0.0; + chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = qmin[n] = qmax[n] = omega[n] = 0.0; } FILE *fp = nullptr; @@ -782,8 +792,13 @@ void FixQEq::read_file(char *file) auto values = reader.next_values(0); if (values.count() == 0) continue; - if (values.count() < 6) - throw qeq_parser_error("Invalid qeq parameter file"); + if (ctip_flag) { + if (values.count() < 9) + throw qeq_parser_error(fmt::format("Invalid qeq parameter file for {}", style)); + } else { + if (values.count() < 6) + throw qeq_parser_error(fmt::format("Invalid qeq parameter file for {}", style)); + } auto word = values.next_string(); utils::bounds(FLERR,word,1,ntypes,nlo,nhi,nullptr); @@ -800,6 +815,14 @@ void FixQEq::read_file(char *file) for (int n=nlo; n <= nhi; ++n) zeta[n] = val; val = values.next_double(); for (int n=nlo; n <= nhi; ++n) zcore[n] = val; + if (ctip_flag) { + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) qmin[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) qmax[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) omega[n] = val; + } for (int n=nlo; n <= nhi; ++n) setflag[n] = 1; } } catch (EOFException &) { @@ -810,7 +833,7 @@ void FixQEq::read_file(char *file) for (int n=1; n <= ntypes; ++n) if (setflag[n] == 0) - error->one(FLERR,"Parameters for atom type {} missing in qeq parameter file", n); + error->one(FLERR, "Parameters for atom type {} missing in qeq parameter file", n); delete[] setflag; } @@ -819,4 +842,7 @@ void FixQEq::read_file(char *file) MPI_Bcast(gamma,ntypes+1,MPI_DOUBLE,0,world); MPI_Bcast(zeta,ntypes+1,MPI_DOUBLE,0,world); MPI_Bcast(zcore,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(qmin,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(qmax,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(omega,ntypes+1,MPI_DOUBLE,0,world); } diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index 0d21d643fc..5d0e05c7c5 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -70,10 +70,10 @@ class FixQEq : public Fix { int maxwarn; // print warning when max iterations was reached double cutoff, cutoff_sq; // neighbor cutoff - double *chi, *eta, *gamma, *zeta, *zcore; // qeq parameters + double *chi, *eta, *gamma, *zeta, *zcore, *qmin, *qmax, *omega; double *chizj; double **shld; - int streitz_flag, reax_flag; + int streitz_flag, reax_flag, ctip_flag; bigint ngroup; @@ -96,10 +96,6 @@ class FixQEq : public Fix { double *b_s, *b_t; double *p, *q, *r, *d; - // streitz-mintmire - - double alpha; - // damped dynamics double *qf, *q1, *q2, qdamp, qstep; diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp new file mode 100644 index 0000000000..0649c47412 --- /dev/null +++ b/src/QEQ/fix_qeq_ctip.cpp @@ -0,0 +1,438 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Gabriel Plummer (NASA) +------------------------------------------------------------------------- */ + +#include "fix_qeq_ctip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "ewald_const.h" +#include "force.h" +#include "kspace.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; +using namespace MathConst; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) : + FixQEq(lmp, narg, arg), reff(nullptr), reffsq(nullptr), reff4(nullptr), reff7(nullptr), + s2d_self(nullptr), shield(nullptr), shieldcu(nullptr), reffc(nullptr), reffcsq(nullptr), + reffc4(nullptr), reffc7(nullptr), s2d_shift(nullptr), f_shift(nullptr), e_shift(nullptr) +{ + cdamp = 0.30; + maxrepeat = 10; + + // optional args + int iarg = 8; + while (iarg < narg) { + if (strcmp(arg[iarg], "cdamp") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip cdamp", error); + cdamp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else if (strcmp(arg[iarg], "maxrepeat") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip maxrepeat", error); + maxrepeat = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else if (strcmp(arg[iarg], "warn") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip warn", error); + maxwarn = utils::logical(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else + error->all(FLERR, "Unknown fix qeq/ctip keyword: {}", arg[iarg]); + } + + extract_ctip(); +} + +FixQEqCTIP::~FixQEqCTIP() +{ + delete[] reff; + delete[] reffsq; + delete[] reff4; + delete[] reff7; + delete[] s2d_self; + memory->destroy(shield); + memory->destroy(shieldcu); + memory->destroy(reffc); + memory->destroy(reffcsq); + memory->destroy(reffc4); + memory->destroy(reffc7); + memory->destroy(s2d_shift); + memory->destroy(f_shift); + memory->destroy(e_shift); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::init() +{ + FixQEq::init(); + + neighbor->add_request(this, NeighConst::REQ_FULL); + + int ntypes = atom->ntypes; + memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); + + delete[] reff; + delete[] reffsq; + delete[] reff4; + delete[] reff7; + delete[] s2d_self; + + reff = new double[ntypes]; + reffsq = new double[ntypes]; + reff4 = new double[ntypes]; + reff7 = new double[ntypes]; + s2d_self = new double[ntypes]; + + double r = cutoff; + double rsq = r * r; + double r6 = rsq * rsq * rsq; + + double erfcd_cut = exp(-cdamp * cdamp * rsq); + double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r); + double erfcc_cut = + (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r; + + for (int elt1 = 0; elt1 < ntypes; elt1++) { + reff[elt1] = std::cbrt(rsq * r + 1.0 / (gamma[elt1 + 1] * gamma[elt1 + 1] * gamma[elt1 + 1])); + reffsq[elt1] = reff[elt1] * reff[elt1]; + reff4[elt1] = reffsq[elt1] * reffsq[elt1]; + reff7[elt1] = reff4[elt1] * reffsq[elt1] * reff[elt1]; + s2d_self[elt1] = 2.0 * force->qqr2e * + (1.5 * erfcc_cut + 2.0 * cdamp / MY_PIS * erfcd_cut + + cdamp * cdamp * cdamp / MY_PIS * rsq * erfcd_cut + 0.5 / reff[elt1] - 1.5 / r + + r6 / reff7[elt1] + cdamp / MY_PIS); + } + + memory->destroy(shield); + memory->destroy(shieldcu); + memory->destroy(reffc); + memory->destroy(reffcsq); + memory->destroy(reffc4); + memory->destroy(reffc7); + memory->destroy(s2d_shift); + memory->destroy(f_shift); + memory->destroy(e_shift); + + memory->create(shield, ntypes, ntypes, "qeq:shield"); + memory->create(shieldcu, ntypes, ntypes, "qeq:shieldcu"); + memory->create(reffc, ntypes, ntypes, "qeq:reffc"); + memory->create(reffcsq, ntypes, ntypes, "qeq:reffcsq"); + memory->create(reffc4, ntypes, ntypes, "qeq:reffc4"); + memory->create(reffc7, ntypes, ntypes, "qeq:reffc7"); + memory->create(s2d_shift, ntypes, ntypes, "qeq:s2d_shift"); + memory->create(f_shift, ntypes, ntypes, "qeq:f_shift"); + memory->create(e_shift, ntypes, ntypes, "qeq:e_shift"); + + double cutoffsq = cutoff * cutoff; + double cutoffcu = cutoffsq * cutoff; + double cutoff4 = cutoffsq * cutoffsq; + double cdampcu = cdamp * cdamp * cdamp; + + for (int elt1 = 0; elt1 < atom->ntypes; elt1++) { + for (int elt2 = 0; elt2 < atom->ntypes; elt2++) { + shield[elt1][elt2] = sqrt(gamma[elt1 + 1] * gamma[elt2 + 1]); + shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2]; + reffc[elt1][elt2] = cbrt(cutoffcu + 1 / shieldcu[elt1][elt2]); + reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2]; + reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2]; + reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2]; + s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cutoffcu + + 4.0 * cdamp / MY_PIS * erfcd_cut / cutoffsq + 4.0 * cdampcu / MY_PIS * erfcd_cut - + 2 / cutoffcu + 4 * cutoff4 / reffc7[elt1][elt2] - 2 * cutoff / reffc4[elt1][elt2]; + f_shift[elt1][elt2] = erfcc_cut / cutoffsq + 2.0 * cdamp / MY_PIS * erfcd_cut / cutoff - + 1 / cutoffsq + cutoffsq / reffc4[elt1][elt2]; + e_shift[elt1][elt2] = erfcc_cut / cutoff + 1 / reffc[elt1][elt2] - 1 / cutoff; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::extract_ctip() +{ + Pair *pair = force->pair_match("^coul/ctip",0); + if (pair == nullptr) error->all(FLERR,"No pair style coul/ctip for fix qeq/ctip"); + int tmp; + chi = (double *) pair->extract("chi",tmp); + eta = (double *) pair->extract("eta",tmp); + gamma = (double *) pair->extract("gamma",tmp); + zeta = (double *) pair->extract("zeta",tmp); + zcore = (double *) pair->extract("zcore",tmp); + qmin = (double *) pair->extract("qmin",tmp); + qmax = (double *) pair->extract("qmax",tmp); + omega = (double *) pair->extract("omega",tmp); + if (chi == nullptr || eta == nullptr || gamma == nullptr || zeta == nullptr || + zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr) + error->all(FLERR, "Fix qeq/ctip could not extract all params from pair style coul/ctip"); + +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::pre_force(int /*vflag*/) +{ + + int i,n; + + if (update->ntimestep % nevery) return; + + nlocal = atom->nlocal; + + if (atom->nmax > nmax) reallocate_storage(); + + if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) + reallocate_matrix(); + + for (i=1; i <= maxrepeat; i++) { + init_matvec(); + matvecs = CG(b_s, s); // CG on s - parallel + matvecs += CG(b_t, t); // CG on t - parallel + matvecs /= 2; + n=calculate_check_Q(); + MPI_Allreduce(&n, &nout, 1, MPI_INT, MPI_SUM, world); + if (nout == 0) break; + } + + if (i > maxrepeat && comm->me == 0) + error->all(FLERR,"Fix qeq some charges not bound within the domain"); + + if (force->kspace) force->kspace->qsum_qsq(); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::init_matvec() +{ + compute_H(); + + int inum, ii, i; + int *ilist; + double *q = atom->q, qi; + int *type = atom->type; + + double r = cutoff; + double rsq = r*r; + double r6 = rsq*rsq*rsq; + + double erfcd_cut = exp(-cdamp * cdamp * rsq); + double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r); + double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r; + + inum = list->inum; + ilist = list->ilist; + + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + + qi=q[i]; + if (qi < qmin[type[i]]) { + Hdia_inv[i] = 1. / (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1]); + b_s[i] = -((chi[type[i]]-2*qmin[type[i]]*omega[type[i]]) + chizj[i]); + } else if (qi < qmax[type[i]]) { + Hdia_inv[i] = 1. / (eta[type[i]]-s2d_self[type[i]-1]); + b_s[i] = -(chi[type[i]] + chizj[i]); + } else { + Hdia_inv[i] = 1. / (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1]); + b_s[i] = -((chi[type[i]]-2*qmax[type[i]]*omega[type[i]]) + chizj[i]); + } + + b_t[i] = -1.0; + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); + s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); + } + } + + pack_flag = 2; + comm->forward_comm(this); //Dist_vector(s); + pack_flag = 3; + comm->forward_comm(this); //Dist_vector(t); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::compute_H() +{ + int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; + int i, j, ii, jj; + double dx, dy, dz, r_sqr, r, reff; + double cutoffsq, cutoffcu, cutoff4, cdampcu, erfcc_cut, erfcd_cut, t_cut; + double erfcc, erfcd, t; + int elt1, elt2; + + double **x = atom->x; + int *mask = atom->mask; + int *type = atom->type; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + cutoffsq = cutoff * cutoff; + cutoffcu = cutoffsq * cutoff; + cutoff4 = cutoffsq * cutoffsq; + cdampcu = cdamp * cdamp * cdamp; + + erfcd_cut = exp(-cdamp * cdamp * cutoffsq); + t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff); + erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut; + + + // fill in the H matrix + m_fill = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) { + jlist = firstneigh[i]; + jnum = numneigh[i]; + H.firstnbr[i] = m_fill; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + r_sqr = dx*dx + dy*dy + dz*dz; + + if (r_sqr <= cutoff_sq) { + H.jlist[m_fill] = j; + r = sqrt(r_sqr); + reff = cbrt(r_sqr * r + 1 / shieldcu[type[i]-1][type[j]-1]); + erfcd = exp(-cdamp * cdamp * r_sqr); + t = 1.0 / (1.0 + EWALD_P * cdamp * r); + erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd; + H.val[m_fill] = 0.5*force->qqr2e*(erfcc/r+1/reff-1/r-e_shift[type[i]-1][type[j]-1]+f_shift[type[i]-1][type[j]-1]*(r-cutoff)-s2d_shift[type[i]-1][type[j]-1]*0.5*(r-cutoff)*(r-cutoff)); + m_fill++; + } + } + H.numnbrs[i] = m_fill - H.firstnbr[i]; + } + } + + if (m_fill >= H.m) + error->all(FLERR,"Fix qeq/ctip has insufficient H matrix size: m_fill={} H.m={}\n",m_fill, H.m); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b) +{ + int i, j, itr_j; + double *q=atom->q, qi; + int *type = atom->type; + + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + + for (i = 0; i < nlocal; ++i) { + if (atom->mask[i] & groupbit) { + qi=q[i]; + if (qi < qmin[type[i]]) { + b[i] = (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1])*x[i]; + } else if (qi < qmax[type[i]]) { + b[i] = (eta[type[i]]-s2d_self[type[i]-1]) * x[i]; + } else { + b[i] = (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1])*x[i]; + } + } + } + + for (i = nlocal; i < nall; ++i) { + if (atom->mask[i] & groupbit) + b[i] = 0; + } + + for (i = 0; i < nlocal; ++i) { + if (atom->mask[i] & groupbit) { + for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + j = A->jlist[itr_j]; + b[i] += A->val[itr_j] * x[j]; + b[j] += A->val[itr_j] * x[i]; + } + } + } + +} + +/* ---------------------------------------------------------------------- */ + +int FixQEqCTIP::calculate_check_Q() +{ + int i, k, inum, ii; + int *ilist; + double u, s_sum, t_sum; + double *q = atom->q; + int *type = atom->type; + double qi_old,qi_new; + double qi_check1,qi_check2; + double qi_check3; + int n; + + inum = list->inum; + ilist = list->ilist; + + s_sum = parallel_vector_acc( s, inum ); + t_sum = parallel_vector_acc( t, inum); + u = s_sum / t_sum; + + n = 0; + for( ii = 0; ii < inum; ++ii ) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + qi_old = q[i]; + q[i] = s[i] - u * t[i]; + + for( k = 4; k > 0; --k ) { + s_hist[i][k] = s_hist[i][k-1]; + t_hist[i][k] = t_hist[i][k-1]; + } + s_hist[i][0] = s[i]; + t_hist[i][0] = t[i]; + + qi_new = q[i]; + qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]); + qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]); + if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) { + qi_check3=abs(qi_new-qi_old); + if (qi_check3 > tolerance) n++; + } + } + } + + pack_flag = 4; + comm->forward_comm( this ); //Dist_vector( atom->q ); + + return n; +} diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h new file mode 100644 index 0000000000..2c2e201123 --- /dev/null +++ b/src/QEQ/fix_qeq_ctip.h @@ -0,0 +1,51 @@ +/* -*- 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 FIX_CLASS +// clang-format off +FixStyle(qeq/ctip,FixQEqCTIP); +// clang-format on +#else + +#ifndef LMP_FIX_QEQ_CTIP_H +#define LMP_FIX_QEQ_CTIP_H + +#include "fix_qeq.h" + +namespace LAMMPS_NS { + +class FixQEqCTIP : public FixQEq { + public: + FixQEqCTIP(class LAMMPS *, int, char **); + ~FixQEqCTIP() override; + + void init() override; + void pre_force(int) override; + + protected: + void init_matvec(); + void sparse_matvec(sparse_matrix *, double *, double *) override; + void compute_H(); + void extract_ctip(); + int calculate_check_Q(); + double *reff, *reffsq, *reff4, *reff7, *s2d_self; + double **shield, **shieldcu, **reffc, **reffcsq, **reffc4, **reffc7; + double **s2d_shift, **f_shift, **e_shift; + + double cdamp; + int maxrepeat; + int nout; +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index 1f8127db24..69b31c8066 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -31,7 +31,7 @@ class FixQEqSlater : public FixQEq { void init() override; void pre_force(int) override; - private: + protected: void init_matvec(); void sparse_matvec(sparse_matrix *, double *, double *) override; void compute_H(); @@ -40,6 +40,7 @@ class FixQEqSlater : public FixQEq { void extract_streitz(); class PairCoulStreitz *streitz; + double alpha; }; } // namespace LAMMPS_NS #endif diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index 453f2b9028..31b1f65fc2 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -740,9 +740,9 @@ void ComputeRHEOKernel::compute_peratom() dpotri_(&uplo, &Mdim, M, &Mdim, &lapack_error); // make result matrix symmetric - for (int i = 0; i < Mdim; ++i) { - for (int j = i+1; j < Mdim; ++j) { - M[i * Mdim + j] = M[j * Mdim + i]; + for (a = 0; a < Mdim; a++) { + for (b = a + 1; b < Mdim; b++) { + M[a * Mdim + b] = M[b * Mdim + a]; } } diff --git a/src/fmt/args.h b/src/fmt/args.h index b77a2d0661..31a60e8faf 100644 --- a/src/fmt/args.h +++ b/src/fmt/args.h @@ -8,9 +8,11 @@ #ifndef FMT_ARGS_H_ #define FMT_ARGS_H_ -#include // std::reference_wrapper -#include // std::unique_ptr -#include +#ifndef FMT_MODULE +# include // std::reference_wrapper +# include // std::unique_ptr +# include +#endif #include "format.h" // std_string_view @@ -28,15 +30,18 @@ auto unwrap(const std::reference_wrapper& v) -> const T& { return static_cast(v); } -class dynamic_arg_list { - // Workaround for clang's -Wweak-vtables. Unlike for regular classes, for - // templates it doesn't complain about inability to deduce single translation - // unit for placing vtable. So storage_node_base is made a fake template. - template struct node { - virtual ~node() = default; - std::unique_ptr> next; - }; +// node is defined outside dynamic_arg_list to workaround a C2504 bug in MSVC +// 2022 (v17.10.0). +// +// Workaround for clang's -Wweak-vtables. Unlike for regular classes, for +// templates it doesn't complain about inability to deduce single translation +// unit for placing vtable. So node is made a fake template. +template struct node { + virtual ~node() = default; + std::unique_ptr> next; +}; +class dynamic_arg_list { template struct typed_node : node<> { T value; @@ -62,14 +67,10 @@ class dynamic_arg_list { } // namespace detail /** - \rst - A dynamic version of `fmt::format_arg_store`. - It's equipped with a storage to potentially temporary objects which lifetimes - could be shorter than the format arguments object. - - It can be implicitly converted into `~fmt::basic_format_args` for passing - into type-erased formatting functions such as `~fmt::vformat`. - \endrst + * A dynamic list of formatting arguments with storage. + * + * It can be implicitly converted into `fmt::basic_format_args` for passing + * into type-erased formatting functions such as `fmt::vformat`. */ template class dynamic_format_arg_store @@ -147,22 +148,20 @@ class dynamic_format_arg_store constexpr dynamic_format_arg_store() = default; /** - \rst - Adds an argument into the dynamic store for later passing to a formatting - function. - - Note that custom types and string types (but not string views) are copied - into the store dynamically allocating memory if necessary. - - **Example**:: - - fmt::dynamic_format_arg_store store; - store.push_back(42); - store.push_back("abc"); - store.push_back(1.5f); - std::string result = fmt::vformat("{} and {} and {}", store); - \endrst - */ + * Adds an argument into the dynamic store for later passing to a formatting + * function. + * + * Note that custom types and string types (but not string views) are copied + * into the store dynamically allocating memory if necessary. + * + * **Example**: + * + * fmt::dynamic_format_arg_store store; + * store.push_back(42); + * store.push_back("abc"); + * store.push_back(1.5f); + * std::string result = fmt::vformat("{} and {} and {}", store); + */ template void push_back(const T& arg) { if (detail::const_check(need_copy::value)) emplace_arg(dynamic_args_.push>(arg)); @@ -171,20 +170,18 @@ class dynamic_format_arg_store } /** - \rst - Adds a reference to the argument into the dynamic store for later passing to - a formatting function. - - **Example**:: - - fmt::dynamic_format_arg_store store; - char band[] = "Rolling Stones"; - store.push_back(std::cref(band)); - band[9] = 'c'; // Changing str affects the output. - std::string result = fmt::vformat("{}", store); - // result == "Rolling Scones" - \endrst - */ + * Adds a reference to the argument into the dynamic store for later passing + * to a formatting function. + * + * **Example**: + * + * fmt::dynamic_format_arg_store store; + * char band[] = "Rolling Stones"; + * store.push_back(std::cref(band)); + * band[9] = 'c'; // Changing str affects the output. + * std::string result = fmt::vformat("{}", store); + * // result == "Rolling Scones" + */ template void push_back(std::reference_wrapper arg) { static_assert( need_copy::value, @@ -193,10 +190,10 @@ class dynamic_format_arg_store } /** - Adds named argument into the dynamic store for later passing to a formatting - function. ``std::reference_wrapper`` is supported to avoid copying of the - argument. The name is always copied into the store. - */ + * Adds named argument into the dynamic store for later passing to a + * formatting function. `std::reference_wrapper` is supported to avoid + * copying of the argument. The name is always copied into the store. + */ template void push_back(const detail::named_arg& arg) { const char_type* arg_name = @@ -209,19 +206,15 @@ class dynamic_format_arg_store } } - /** Erase all elements from the store */ + /// Erase all elements from the store. void clear() { data_.clear(); named_info_.clear(); dynamic_args_ = detail::dynamic_arg_list(); } - /** - \rst - Reserves space to store at least *new_cap* arguments including - *new_cap_named* named arguments. - \endrst - */ + /// Reserves space to store at least `new_cap` arguments including + /// `new_cap_named` named arguments. void reserve(size_t new_cap, size_t new_cap_named) { FMT_ASSERT(new_cap >= new_cap_named, "Set of arguments includes set of named arguments"); diff --git a/src/fmt/base.h b/src/fmt/base.h new file mode 100644 index 0000000000..9584029d59 --- /dev/null +++ b/src/fmt/base.h @@ -0,0 +1,3091 @@ +// Formatting library for C++ - the base API for char/UTF-8 +// +// Copyright (c) 2012 - present, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_BASE_H_ +#define FMT_BASE_H_ + +#if defined(FMT_IMPORT_STD) && !defined(FMT_MODULE) +# define FMT_MODULE +#endif + +#ifndef FMT_MODULE +# include // CHAR_BIT +# include // FILE +# include // strlen + +// is also included transitively from . +# include // std::byte +# include // std::enable_if +#endif + +// The fmt library version in the form major * 10000 + minor * 100 + patch. +#define FMT_VERSION 110002 + +// Detect compiler versions. +#if defined(__clang__) && !defined(__ibmxl__) +# define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) +#else +# define FMT_CLANG_VERSION 0 +#endif +#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER) +# define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__) +#else +# define FMT_GCC_VERSION 0 +#endif +#if defined(__ICL) +# define FMT_ICC_VERSION __ICL +#elif defined(__INTEL_COMPILER) +# define FMT_ICC_VERSION __INTEL_COMPILER +#else +# define FMT_ICC_VERSION 0 +#endif +#if defined(_MSC_VER) +# define FMT_MSC_VERSION _MSC_VER +#else +# define FMT_MSC_VERSION 0 +#endif + +// Detect standard library versions. +#ifdef _GLIBCXX_RELEASE +# define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE +#else +# define FMT_GLIBCXX_RELEASE 0 +#endif +#ifdef _LIBCPP_VERSION +# define FMT_LIBCPP_VERSION _LIBCPP_VERSION +#else +# define FMT_LIBCPP_VERSION 0 +#endif + +#ifdef _MSVC_LANG +# define FMT_CPLUSPLUS _MSVC_LANG +#else +# define FMT_CPLUSPLUS __cplusplus +#endif + +// Detect __has_*. +#ifdef __has_feature +# define FMT_HAS_FEATURE(x) __has_feature(x) +#else +# define FMT_HAS_FEATURE(x) 0 +#endif +#ifdef __has_include +# define FMT_HAS_INCLUDE(x) __has_include(x) +#else +# define FMT_HAS_INCLUDE(x) 0 +#endif +#ifdef __has_cpp_attribute +# define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x) +#else +# define FMT_HAS_CPP_ATTRIBUTE(x) 0 +#endif + +#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \ + (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \ + (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +// Detect C++14 relaxed constexpr. +#ifdef FMT_USE_CONSTEXPR +// Use the provided definition. +#elif FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L +// GCC only allows throw in constexpr since version 6: +// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=67371. +# define FMT_USE_CONSTEXPR 1 +#elif FMT_ICC_VERSION +# define FMT_USE_CONSTEXPR 0 // https://github.com/fmtlib/fmt/issues/1628 +#elif FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 +# define FMT_USE_CONSTEXPR 1 +#else +# define FMT_USE_CONSTEXPR 0 +#endif +#if FMT_USE_CONSTEXPR +# define FMT_CONSTEXPR constexpr +#else +# define FMT_CONSTEXPR +#endif + +// Detect consteval, C++20 constexpr extensions and std::is_constant_evaluated. +// LAMMPS customization. Using consteval is not compatible with how we use libfmt +#if 1 +# define FMT_USE_CONSTEVAL 0 +#elif !defined(__cpp_lib_is_constant_evaluated) +# define FMT_USE_CONSTEVAL 0 +#elif FMT_CPLUSPLUS < 201709L +# define FMT_USE_CONSTEVAL 0 +#elif FMT_GLIBCXX_RELEASE && FMT_GLIBCXX_RELEASE < 10 +# define FMT_USE_CONSTEVAL 0 +#elif FMT_LIBCPP_VERSION && FMT_LIBCPP_VERSION < 10000 +# define FMT_USE_CONSTEVAL 0 +#elif defined(__apple_build_version__) && __apple_build_version__ < 14000029L +# define FMT_USE_CONSTEVAL 0 // consteval is broken in Apple clang < 14. +#elif FMT_MSC_VERSION && FMT_MSC_VERSION < 1929 +# define FMT_USE_CONSTEVAL 0 // consteval is broken in MSVC VS2019 < 16.10. +#elif defined(__cpp_consteval) +# define FMT_USE_CONSTEVAL 1 +#elif FMT_GCC_VERSION >= 1002 || FMT_CLANG_VERSION >= 1101 +# define FMT_USE_CONSTEVAL 1 +#else +# define FMT_USE_CONSTEVAL 0 +#endif +#if FMT_USE_CONSTEVAL +# define FMT_CONSTEVAL consteval +# define FMT_CONSTEXPR20 constexpr +#else +# define FMT_CONSTEVAL +# define FMT_CONSTEXPR20 +#endif + +#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS) +// Use the provided definition. +#elif defined(__NVCOMPILER) +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 +#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#elif defined(__cpp_nontype_template_args) && \ + __cpp_nontype_template_args >= 201911L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#else +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 +#endif + +#ifdef FMT_USE_CONCEPTS +// Use the provided definition. +#elif defined(__cpp_concepts) +# define FMT_USE_CONCEPTS 1 +#else +# define FMT_USE_CONCEPTS 0 +#endif + +// Check if exceptions are disabled. +#ifdef FMT_EXCEPTIONS +// Use the provided definition. +#elif defined(__GNUC__) && !defined(__EXCEPTIONS) +# define FMT_EXCEPTIONS 0 +#elif FMT_MSC_VERSION && !_HAS_EXCEPTIONS +# define FMT_EXCEPTIONS 0 +#else +# define FMT_EXCEPTIONS 1 +#endif +#if FMT_EXCEPTIONS +# define FMT_TRY try +# define FMT_CATCH(x) catch (x) +#else +# define FMT_TRY if (true) +# define FMT_CATCH(x) if (false) +#endif + +#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough) +# define FMT_FALLTHROUGH [[fallthrough]] +#elif defined(__clang__) +# define FMT_FALLTHROUGH [[clang::fallthrough]] +#elif FMT_GCC_VERSION >= 700 && \ + (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520) +# define FMT_FALLTHROUGH [[gnu::fallthrough]] +#else +# define FMT_FALLTHROUGH +#endif + +// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings. +#if FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && !defined(__NVCC__) +# define FMT_NORETURN [[noreturn]] +#else +# define FMT_NORETURN +#endif + +#ifndef FMT_NODISCARD +# if FMT_HAS_CPP17_ATTRIBUTE(nodiscard) +# define FMT_NODISCARD [[nodiscard]] +# else +# define FMT_NODISCARD +# endif +#endif + +#ifdef FMT_DEPRECATED +// Use the provided definition. +#elif FMT_HAS_CPP14_ATTRIBUTE(deprecated) +# define FMT_DEPRECATED [[deprecated]] +#else +# define FMT_DEPRECATED /* deprecated */ +#endif + +#ifdef FMT_INLINE +// Use the provided definition. +#elif FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_ALWAYS_INLINE inline __attribute__((always_inline)) +#else +# define FMT_ALWAYS_INLINE inline +#endif +// A version of FMT_INLINE to prevent code bloat in debug mode. +#ifdef NDEBUG +# define FMT_INLINE FMT_ALWAYS_INLINE +#else +# define FMT_INLINE inline +#endif + +#if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_VISIBILITY(value) __attribute__((visibility(value))) +#else +# define FMT_VISIBILITY(value) +#endif + +#ifndef FMT_GCC_PRAGMA +// Workaround a _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884 +// and an nvhpc warning: https://github.com/fmtlib/fmt/pull/2582. +# if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER) +# define FMT_GCC_PRAGMA(arg) _Pragma(arg) +# else +# define FMT_GCC_PRAGMA(arg) +# endif +#endif + +// GCC < 5 requires this-> in decltype. +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 +# define FMT_DECLTYPE_THIS this-> +#else +# define FMT_DECLTYPE_THIS +#endif + +#if FMT_MSC_VERSION +# define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__)) +# define FMT_UNCHECKED_ITERATOR(It) \ + using _Unchecked_type = It // Mark iterator as checked. +#else +# define FMT_MSC_WARNING(...) +# define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It +#endif + +// LAMMPS customization +// use 'v11_lmp' namespace instead of 'v11' so that our +// bundled copy does not collide with linking other code +// using system wide installations which may be using +// a different version. + +#ifndef FMT_BEGIN_NAMESPACE +# define FMT_BEGIN_NAMESPACE \ + namespace fmt { \ + inline namespace v11_lmp { +# define FMT_END_NAMESPACE \ + } \ + } +#endif + +#ifndef FMT_EXPORT +# define FMT_EXPORT +# define FMT_BEGIN_EXPORT +# define FMT_END_EXPORT +#endif + +#if !defined(FMT_HEADER_ONLY) && defined(_WIN32) +# if defined(FMT_LIB_EXPORT) +# define FMT_API __declspec(dllexport) +# elif defined(FMT_SHARED) +# define FMT_API __declspec(dllimport) +# endif +#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED) +# define FMT_API FMT_VISIBILITY("default") +#endif +#ifndef FMT_API +# define FMT_API +#endif + +#ifndef FMT_UNICODE +# define FMT_UNICODE 1 +#endif + +// Check if rtti is available. +#ifndef FMT_USE_RTTI +// __RTTI is for EDG compilers. _CPPRTTI is for MSVC. +# if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \ + defined(__INTEL_RTTI__) || defined(__RTTI) +# define FMT_USE_RTTI 1 +# else +# define FMT_USE_RTTI 0 +# endif +#endif + +#define FMT_FWD(...) static_cast(__VA_ARGS__) + +// Enable minimal optimizations for more compact code in debug mode. +// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit +// TODO: check if __CUDACC__ is a sufficient condition +FMT_GCC_PRAGMA("GCC push_options") +#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) && !defined(__NVCOMPILER) && !defined(__NVCC__) +FMT_GCC_PRAGMA("GCC optimize(\"Og\")") +#endif + +FMT_BEGIN_NAMESPACE + +// Implementations of enable_if_t and other metafunctions for older systems. +template +using enable_if_t = typename std::enable_if::type; +template +using conditional_t = typename std::conditional::type; +template using bool_constant = std::integral_constant; +template +using remove_reference_t = typename std::remove_reference::type; +template +using remove_const_t = typename std::remove_const::type; +template +using remove_cvref_t = typename std::remove_cv>::type; +template struct type_identity { + using type = T; +}; +template using type_identity_t = typename type_identity::type; +template +using make_unsigned_t = typename std::make_unsigned::type; +template +using underlying_t = typename std::underlying_type::type; + +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 +// A workaround for gcc 4.8 to make void_t work in a SFINAE context. +template struct void_t_impl { + using type = void; +}; +template using void_t = typename void_t_impl::type; +#else +template using void_t = void; +#endif + +struct monostate { + constexpr monostate() {} +}; + +// An enable_if helper to be used in template parameters which results in much +// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed +// to workaround a bug in MSVC 2019 (see #1140 and #1186). +#ifdef FMT_DOC +# define FMT_ENABLE_IF(...) +#else +# define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0 +#endif + +// This is defined in base.h instead of format.h to avoid injecting in std. +// It is a template to avoid undesirable implicit conversions to std::byte. +#ifdef __cpp_lib_byte +template ::value)> +inline auto format_as(T b) -> unsigned char { + return static_cast(b); +} +#endif + +namespace detail { +// Suppresses "unused variable" warnings with the method described in +// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/. +// (void)var does not work on many Intel compilers. +template FMT_CONSTEXPR void ignore_unused(const T&...) {} + +constexpr auto is_constant_evaluated(bool default_value = false) noexcept + -> bool { +// Workaround for incompatibility between libstdc++ consteval-based +// std::is_constant_evaluated() implementation and clang-14: +// https://github.com/fmtlib/fmt/issues/3247. +#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \ + (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500) + ignore_unused(default_value); + return __builtin_is_constant_evaluated(); +#elif defined(__cpp_lib_is_constant_evaluated) + ignore_unused(default_value); + return std::is_constant_evaluated(); +#else + return default_value; +#endif +} + +// Suppresses "conditional expression is constant" warnings. +template constexpr auto const_check(T value) -> T { return value; } + +FMT_NORETURN FMT_API void assert_fail(const char* file, int line, + const char* message); + +#if defined(FMT_ASSERT) +// Use the provided definition. +#elif defined(NDEBUG) +// FMT_ASSERT is not empty to avoid -Wempty-body. +# define FMT_ASSERT(condition, message) \ + fmt::detail::ignore_unused((condition), (message)) +#else +# define FMT_ASSERT(condition, message) \ + ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \ + ? (void)0 \ + : fmt::detail::assert_fail(__FILE__, __LINE__, (message))) +#endif + +#ifdef FMT_USE_INT128 +// Do nothing. +#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \ + !(FMT_CLANG_VERSION && FMT_MSC_VERSION) +# define FMT_USE_INT128 1 +using int128_opt = __int128_t; // An optional native 128-bit integer. +using uint128_opt = __uint128_t; +template inline auto convert_for_visit(T value) -> T { + return value; +} +#else +# define FMT_USE_INT128 0 +#endif +#if !FMT_USE_INT128 +enum class int128_opt {}; +enum class uint128_opt {}; +// Reduce template instantiations. +template auto convert_for_visit(T) -> monostate { return {}; } +#endif + +// Casts a nonnegative integer to unsigned. +template +FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t { +#if 0 + // LAMMPS customization: disable assertion to avoid bogus warnings + FMT_ASSERT(std::is_unsigned::value || value >= 0, "negative value"); +#endif + return static_cast>(value); +} + +// A heuristic to detect std::string and std::[experimental::]string_view. +// It is mainly used to avoid dependency on <[experimental/]string_view>. +template +struct is_std_string_like : std::false_type {}; +template +struct is_std_string_like().find_first_of( + typename T::value_type(), 0))>> + : std::is_convertible().data()), + const typename T::value_type*> {}; + +// Returns true iff the literal encoding is UTF-8. +constexpr auto is_utf8_enabled() -> bool { + // Avoid an MSVC sign extension bug: https://github.com/fmtlib/fmt/pull/2297. + using uchar = unsigned char; + return sizeof("\u00A7") == 3 && uchar("\u00A7"[0]) == 0xC2 && + uchar("\u00A7"[1]) == 0xA7; +} +constexpr auto use_utf8() -> bool { + return !FMT_MSC_VERSION || is_utf8_enabled(); +} + +static_assert(!FMT_UNICODE || use_utf8(), + "Unicode support requires compiling with /utf-8"); + +template FMT_CONSTEXPR auto length(const Char* s) -> size_t { + size_t len = 0; + while (*s++) ++len; + return len; +} + +template +FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n) + -> int { + if (!is_constant_evaluated() && sizeof(Char) == 1) return memcmp(s1, s2, n); + for (; n != 0; ++s1, ++s2, --n) { + if (*s1 < *s2) return -1; + if (*s1 > *s2) return 1; + } + return 0; +} + +namespace adl { +using namespace std; + +template +auto invoke_back_inserter() + -> decltype(back_inserter(std::declval())); +} // namespace adl + +template +struct is_back_insert_iterator : std::false_type {}; + +template +struct is_back_insert_iterator< + It, bool_constant()), + It>::value>> : std::true_type {}; + +// Extracts a reference to the container from *insert_iterator. +template +inline auto get_container(OutputIt it) -> typename OutputIt::container_type& { + struct accessor : OutputIt { + accessor(OutputIt base) : OutputIt(base) {} + using OutputIt::container; + }; + return *accessor(it).container; +} +} // namespace detail + +// Checks whether T is a container with contiguous storage. +template struct is_contiguous : std::false_type {}; + +/** + * An implementation of `std::basic_string_view` for pre-C++17. It provides a + * subset of the API. `fmt::basic_string_view` is used for format strings even + * if `std::basic_string_view` is available to prevent issues when a library is + * compiled with a different `-std` option than the client code (which is not + * recommended). + */ +FMT_EXPORT +template class basic_string_view { + private: + const Char* data_; + size_t size_; + + public: + using value_type = Char; + using iterator = const Char*; + + constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {} + + /// Constructs a string reference object from a C string and a size. + constexpr basic_string_view(const Char* s, size_t count) noexcept + : data_(s), size_(count) {} + + constexpr basic_string_view(std::nullptr_t) = delete; + + /// Constructs a string reference object from a C string. + FMT_CONSTEXPR20 + basic_string_view(const Char* s) + : data_(s), + size_(detail::const_check(std::is_same::value && + !detail::is_constant_evaluated(false)) + ? strlen(reinterpret_cast(s)) + : detail::length(s)) {} + + /// Constructs a string reference from a `std::basic_string` or a + /// `std::basic_string_view` object. + template ::value&& std::is_same< + typename S::value_type, Char>::value)> + FMT_CONSTEXPR basic_string_view(const S& s) noexcept + : data_(s.data()), size_(s.size()) {} + + /// Returns a pointer to the string data. + constexpr auto data() const noexcept -> const Char* { return data_; } + + /// Returns the string size. + constexpr auto size() const noexcept -> size_t { return size_; } + + constexpr auto begin() const noexcept -> iterator { return data_; } + constexpr auto end() const noexcept -> iterator { return data_ + size_; } + + constexpr auto operator[](size_t pos) const noexcept -> const Char& { + return data_[pos]; + } + + FMT_CONSTEXPR void remove_prefix(size_t n) noexcept { + data_ += n; + size_ -= n; + } + + FMT_CONSTEXPR auto starts_with(basic_string_view sv) const noexcept + -> bool { + return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0; + } + FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool { + return size_ >= 1 && *data_ == c; + } + FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool { + return starts_with(basic_string_view(s)); + } + + // Lexicographically compare this string reference to other. + FMT_CONSTEXPR auto compare(basic_string_view other) const -> int { + size_t str_size = size_ < other.size_ ? size_ : other.size_; + int result = detail::compare(data_, other.data_, str_size); + if (result == 0) + result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); + return result; + } + + FMT_CONSTEXPR friend auto operator==(basic_string_view lhs, + basic_string_view rhs) -> bool { + return lhs.compare(rhs) == 0; + } + friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool { + return lhs.compare(rhs) != 0; + } + friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool { + return lhs.compare(rhs) < 0; + } + friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool { + return lhs.compare(rhs) <= 0; + } + friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool { + return lhs.compare(rhs) > 0; + } + friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool { + return lhs.compare(rhs) >= 0; + } +}; + +FMT_EXPORT +using string_view = basic_string_view; + +/// Specifies if `T` is a character type. Can be specialized by users. +FMT_EXPORT +template struct is_char : std::false_type {}; +template <> struct is_char : std::true_type {}; + +namespace detail { + +// Constructs fmt::basic_string_view from types implicitly convertible +// to it, deducing Char. Explicitly convertible types such as the ones returned +// from FMT_STRING are intentionally excluded. +template ::value)> +constexpr auto to_string_view(const Char* s) -> basic_string_view { + return s; +} +template ::value)> +constexpr auto to_string_view(const T& s) + -> basic_string_view { + return s; +} +template +constexpr auto to_string_view(basic_string_view s) + -> basic_string_view { + return s; +} + +template +struct has_to_string_view : std::false_type {}; +// detail:: is intentional since to_string_view is not an extension point. +template +struct has_to_string_view< + T, void_t()))>> + : std::true_type {}; + +template struct string_literal { + static constexpr Char value[sizeof...(C)] = {C...}; + constexpr operator basic_string_view() const { + return {value, sizeof...(C)}; + } +}; +#if FMT_CPLUSPLUS < 201703L +template +constexpr Char string_literal::value[sizeof...(C)]; +#endif + +enum class type { + none_type, + // Integer types should go first, + int_type, + uint_type, + long_long_type, + ulong_long_type, + int128_type, + uint128_type, + bool_type, + char_type, + last_integer_type = char_type, + // followed by floating-point types. + float_type, + double_type, + long_double_type, + last_numeric_type = long_double_type, + cstring_type, + string_type, + pointer_type, + custom_type +}; + +// Maps core type T to the corresponding type enum constant. +template +struct type_constant : std::integral_constant {}; + +#define FMT_TYPE_CONSTANT(Type, constant) \ + template \ + struct type_constant \ + : std::integral_constant {} + +FMT_TYPE_CONSTANT(int, int_type); +FMT_TYPE_CONSTANT(unsigned, uint_type); +FMT_TYPE_CONSTANT(long long, long_long_type); +FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type); +FMT_TYPE_CONSTANT(int128_opt, int128_type); +FMT_TYPE_CONSTANT(uint128_opt, uint128_type); +FMT_TYPE_CONSTANT(bool, bool_type); +FMT_TYPE_CONSTANT(Char, char_type); +FMT_TYPE_CONSTANT(float, float_type); +FMT_TYPE_CONSTANT(double, double_type); +FMT_TYPE_CONSTANT(long double, long_double_type); +FMT_TYPE_CONSTANT(const Char*, cstring_type); +FMT_TYPE_CONSTANT(basic_string_view, string_type); +FMT_TYPE_CONSTANT(const void*, pointer_type); + +constexpr auto is_integral_type(type t) -> bool { + return t > type::none_type && t <= type::last_integer_type; +} +constexpr auto is_arithmetic_type(type t) -> bool { + return t > type::none_type && t <= type::last_numeric_type; +} + +constexpr auto set(type rhs) -> int { return 1 << static_cast(rhs); } +constexpr auto in(type t, int set) -> bool { + return ((set >> static_cast(t)) & 1) != 0; +} + +// Bitsets of types. +enum { + sint_set = + set(type::int_type) | set(type::long_long_type) | set(type::int128_type), + uint_set = set(type::uint_type) | set(type::ulong_long_type) | + set(type::uint128_type), + bool_set = set(type::bool_type), + char_set = set(type::char_type), + float_set = set(type::float_type) | set(type::double_type) | + set(type::long_double_type), + string_set = set(type::string_type), + cstring_set = set(type::cstring_type), + pointer_set = set(type::pointer_type) +}; +} // namespace detail + +/// Reports a format error at compile time or, via a `format_error` exception, +/// at runtime. +// This function is intentionally not constexpr to give a compile-time error. +FMT_NORETURN FMT_API void report_error(const char* message); + +FMT_DEPRECATED FMT_NORETURN inline void throw_format_error( + const char* message) { + report_error(message); +} + +/// String's character (code unit) type. +template ()))> +using char_t = typename V::value_type; + +/** + * Parsing context consisting of a format string range being parsed and an + * argument counter for automatic indexing. + * You can use the `format_parse_context` type alias for `char` instead. + */ +FMT_EXPORT +template class basic_format_parse_context { + private: + basic_string_view format_str_; + int next_arg_id_; + + FMT_CONSTEXPR void do_check_arg_id(int id); + + public: + using char_type = Char; + using iterator = const Char*; + + explicit constexpr basic_format_parse_context( + basic_string_view format_str, int next_arg_id = 0) + : format_str_(format_str), next_arg_id_(next_arg_id) {} + + /// Returns an iterator to the beginning of the format string range being + /// parsed. + constexpr auto begin() const noexcept -> iterator { + return format_str_.begin(); + } + + /// Returns an iterator past the end of the format string range being parsed. + constexpr auto end() const noexcept -> iterator { return format_str_.end(); } + + /// Advances the begin iterator to `it`. + FMT_CONSTEXPR void advance_to(iterator it) { + format_str_.remove_prefix(detail::to_unsigned(it - begin())); + } + + /// Reports an error if using the manual argument indexing; otherwise returns + /// the next argument index and switches to the automatic indexing. + FMT_CONSTEXPR auto next_arg_id() -> int { + if (next_arg_id_ < 0) { + report_error("cannot switch from manual to automatic argument indexing"); + return 0; + } + int id = next_arg_id_++; + do_check_arg_id(id); + return id; + } + + /// Reports an error if using the automatic argument indexing; otherwise + /// switches to the manual indexing. + FMT_CONSTEXPR void check_arg_id(int id) { + if (next_arg_id_ > 0) { + report_error("cannot switch from automatic to manual argument indexing"); + return; + } + next_arg_id_ = -1; + do_check_arg_id(id); + } + FMT_CONSTEXPR void check_arg_id(basic_string_view) { + next_arg_id_ = -1; + } + FMT_CONSTEXPR void check_dynamic_spec(int arg_id); +}; + +FMT_EXPORT +using format_parse_context = basic_format_parse_context; + +namespace detail { +// A parse context with extra data used only in compile-time checks. +template +class compile_parse_context : public basic_format_parse_context { + private: + int num_args_; + const type* types_; + using base = basic_format_parse_context; + + public: + explicit FMT_CONSTEXPR compile_parse_context( + basic_string_view format_str, int num_args, const type* types, + int next_arg_id = 0) + : base(format_str, next_arg_id), num_args_(num_args), types_(types) {} + + constexpr auto num_args() const -> int { return num_args_; } + constexpr auto arg_type(int id) const -> type { return types_[id]; } + + FMT_CONSTEXPR auto next_arg_id() -> int { + int id = base::next_arg_id(); + if (id >= num_args_) report_error("argument not found"); + return id; + } + + FMT_CONSTEXPR void check_arg_id(int id) { + base::check_arg_id(id); + if (id >= num_args_) report_error("argument not found"); + } + using base::check_arg_id; + + FMT_CONSTEXPR void check_dynamic_spec(int arg_id) { + detail::ignore_unused(arg_id); + if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id])) + report_error("width/precision is not integer"); + } +}; + +/// A contiguous memory buffer with an optional growing ability. It is an +/// internal class and shouldn't be used directly, only via `memory_buffer`. +template class buffer { + private: + T* ptr_; + size_t size_; + size_t capacity_; + + using grow_fun = void (*)(buffer& buf, size_t capacity); + grow_fun grow_; + + protected: + // Don't initialize ptr_ since it is not accessed to save a few cycles. + FMT_MSC_WARNING(suppress : 26495) + FMT_CONSTEXPR20 buffer(grow_fun grow, size_t sz) noexcept + : size_(sz), capacity_(sz), grow_(grow) {} + + constexpr buffer(grow_fun grow, T* p = nullptr, size_t sz = 0, + size_t cap = 0) noexcept + : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {} + + FMT_CONSTEXPR20 ~buffer() = default; + buffer(buffer&&) = default; + + /// Sets the buffer data and capacity. + FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept { + ptr_ = buf_data; + capacity_ = buf_capacity; + } + + public: + using value_type = T; + using const_reference = const T&; + + buffer(const buffer&) = delete; + void operator=(const buffer&) = delete; + + auto begin() noexcept -> T* { return ptr_; } + auto end() noexcept -> T* { return ptr_ + size_; } + + auto begin() const noexcept -> const T* { return ptr_; } + auto end() const noexcept -> const T* { return ptr_ + size_; } + + /// Returns the size of this buffer. + constexpr auto size() const noexcept -> size_t { return size_; } + + /// Returns the capacity of this buffer. + constexpr auto capacity() const noexcept -> size_t { return capacity_; } + + /// Returns a pointer to the buffer data (not null-terminated). + FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; } + FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; } + + /// Clears this buffer. + void clear() { size_ = 0; } + + // Tries resizing the buffer to contain `count` elements. If T is a POD type + // the new elements may not be initialized. + FMT_CONSTEXPR void try_resize(size_t count) { + try_reserve(count); + size_ = count <= capacity_ ? count : capacity_; + } + + // Tries increasing the buffer capacity to `new_capacity`. It can increase the + // capacity by a smaller amount than requested but guarantees there is space + // for at least one additional element either by increasing the capacity or by + // flushing the buffer if it is full. + FMT_CONSTEXPR void try_reserve(size_t new_capacity) { + if (new_capacity > capacity_) grow_(*this, new_capacity); + } + + FMT_CONSTEXPR void push_back(const T& value) { + try_reserve(size_ + 1); + ptr_[size_++] = value; + } + + /// Appends data to the end of the buffer. + template void append(const U* begin, const U* end) { + while (begin != end) { + auto count = to_unsigned(end - begin); + try_reserve(size_ + count); + auto free_cap = capacity_ - size_; + if (free_cap < count) count = free_cap; + // A loop is faster than memcpy on small sizes. + T* out = ptr_ + size_; + for (size_t i = 0; i < count; ++i) out[i] = begin[i]; + size_ += count; + begin += count; + } + } + + template FMT_CONSTEXPR auto operator[](Idx index) -> T& { + return ptr_[index]; + } + template + FMT_CONSTEXPR auto operator[](Idx index) const -> const T& { + return ptr_[index]; + } +}; + +struct buffer_traits { + explicit buffer_traits(size_t) {} + auto count() const -> size_t { return 0; } + auto limit(size_t size) -> size_t { return size; } +}; + +class fixed_buffer_traits { + private: + size_t count_ = 0; + size_t limit_; + + public: + explicit fixed_buffer_traits(size_t limit) : limit_(limit) {} + auto count() const -> size_t { return count_; } + auto limit(size_t size) -> size_t { + size_t n = limit_ > count_ ? limit_ - count_ : 0; + count_ += size; + return size < n ? size : n; + } +}; + +// A buffer that writes to an output iterator when flushed. +template +class iterator_buffer : public Traits, public buffer { + private: + OutputIt out_; + enum { buffer_size = 256 }; + T data_[buffer_size]; + + static FMT_CONSTEXPR void grow(buffer& buf, size_t) { + if (buf.size() == buffer_size) static_cast(buf).flush(); + } + + void flush() { + auto size = this->size(); + this->clear(); + const T* begin = data_; + const T* end = begin + this->limit(size); + while (begin != end) *out_++ = *begin++; + } + + public: + explicit iterator_buffer(OutputIt out, size_t n = buffer_size) + : Traits(n), buffer(grow, data_, 0, buffer_size), out_(out) {} + iterator_buffer(iterator_buffer&& other) noexcept + : Traits(other), + buffer(grow, data_, 0, buffer_size), + out_(other.out_) {} + ~iterator_buffer() { + // Don't crash if flush fails during unwinding. + FMT_TRY { flush(); } + FMT_CATCH(...) {} + } + + auto out() -> OutputIt { + flush(); + return out_; + } + auto count() const -> size_t { return Traits::count() + this->size(); } +}; + +template +class iterator_buffer : public fixed_buffer_traits, + public buffer { + private: + T* out_; + enum { buffer_size = 256 }; + T data_[buffer_size]; + + static FMT_CONSTEXPR void grow(buffer& buf, size_t) { + if (buf.size() == buf.capacity()) + static_cast(buf).flush(); + } + + void flush() { + size_t n = this->limit(this->size()); + if (this->data() == out_) { + out_ += n; + this->set(data_, buffer_size); + } + this->clear(); + } + + public: + explicit iterator_buffer(T* out, size_t n = buffer_size) + : fixed_buffer_traits(n), buffer(grow, out, 0, n), out_(out) {} + iterator_buffer(iterator_buffer&& other) noexcept + : fixed_buffer_traits(other), + buffer(static_cast(other)), + out_(other.out_) { + if (this->data() != out_) { + this->set(data_, buffer_size); + this->clear(); + } + } + ~iterator_buffer() { flush(); } + + auto out() -> T* { + flush(); + return out_; + } + auto count() const -> size_t { + return fixed_buffer_traits::count() + this->size(); + } +}; + +template class iterator_buffer : public buffer { + public: + explicit iterator_buffer(T* out, size_t = 0) + : buffer([](buffer&, size_t) {}, out, 0, ~size_t()) {} + + auto out() -> T* { return &*this->end(); } +}; + +// A buffer that writes to a container with the contiguous storage. +template +class iterator_buffer< + OutputIt, + enable_if_t::value && + is_contiguous::value, + typename OutputIt::container_type::value_type>> + : public buffer { + private: + using container_type = typename OutputIt::container_type; + using value_type = typename container_type::value_type; + container_type& container_; + + static FMT_CONSTEXPR void grow(buffer& buf, size_t capacity) { + auto& self = static_cast(buf); + self.container_.resize(capacity); + self.set(&self.container_[0], capacity); + } + + public: + explicit iterator_buffer(container_type& c) + : buffer(grow, c.size()), container_(c) {} + explicit iterator_buffer(OutputIt out, size_t = 0) + : iterator_buffer(get_container(out)) {} + + auto out() -> OutputIt { return back_inserter(container_); } +}; + +// A buffer that counts the number of code units written discarding the output. +template class counting_buffer : public buffer { + private: + enum { buffer_size = 256 }; + T data_[buffer_size]; + size_t count_ = 0; + + static FMT_CONSTEXPR void grow(buffer& buf, size_t) { + if (buf.size() != buffer_size) return; + static_cast(buf).count_ += buf.size(); + buf.clear(); + } + + public: + counting_buffer() : buffer(grow, data_, 0, buffer_size) {} + + auto count() -> size_t { return count_ + this->size(); } +}; +} // namespace detail + +template +FMT_CONSTEXPR void basic_format_parse_context::do_check_arg_id(int id) { + // Argument id is only checked at compile-time during parsing because + // formatting has its own validation. + if (detail::is_constant_evaluated() && + (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { + using context = detail::compile_parse_context; + if (id >= static_cast(this)->num_args()) + report_error("argument not found"); + } +} + +template +FMT_CONSTEXPR void basic_format_parse_context::check_dynamic_spec( + int arg_id) { + if (detail::is_constant_evaluated() && + (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { + using context = detail::compile_parse_context; + static_cast(this)->check_dynamic_spec(arg_id); + } +} + +FMT_EXPORT template class basic_format_arg; +FMT_EXPORT template class basic_format_args; +FMT_EXPORT template class dynamic_format_arg_store; + +// A formatter for objects of type T. +FMT_EXPORT +template +struct formatter { + // A deleted default constructor indicates a disabled formatter. + formatter() = delete; +}; + +// Specifies if T has an enabled formatter specialization. A type can be +// formattable even if it doesn't have a formatter e.g. via a conversion. +template +using has_formatter = + std::is_constructible>; + +// An output iterator that appends to a buffer. It is used instead of +// back_insert_iterator to reduce symbol sizes and avoid dependency. +template class basic_appender { + private: + detail::buffer* buffer_; + + friend auto get_container(basic_appender app) -> detail::buffer& { + return *app.buffer_; + } + + public: + using iterator_category = int; + using value_type = T; + using difference_type = ptrdiff_t; + using pointer = T*; + using reference = T&; + using container_type = detail::buffer; + FMT_UNCHECKED_ITERATOR(basic_appender); + + FMT_CONSTEXPR basic_appender(detail::buffer& buf) : buffer_(&buf) {} + + auto operator=(T c) -> basic_appender& { + buffer_->push_back(c); + return *this; + } + auto operator*() -> basic_appender& { return *this; } + auto operator++() -> basic_appender& { return *this; } + auto operator++(int) -> basic_appender { return *this; } +}; + +using appender = basic_appender; + +namespace detail { +template +struct is_back_insert_iterator> : std::true_type {}; + +template +struct locking : std::true_type {}; +template +struct locking>::nonlocking>> + : std::false_type {}; + +template FMT_CONSTEXPR inline auto is_locking() -> bool { + return locking::value; +} +template +FMT_CONSTEXPR inline auto is_locking() -> bool { + return locking::value || is_locking(); +} + +// An optimized version of std::copy with the output value type (T). +template ::value)> +auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt { + get_container(out).append(begin, end); + return out; +} + +template ::value)> +FMT_CONSTEXPR auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt { + while (begin != end) *out++ = static_cast(*begin++); + return out; +} + +template +FMT_CONSTEXPR auto copy(basic_string_view s, OutputIt out) -> OutputIt { + return copy(s.begin(), s.end(), out); +} + +template +constexpr auto has_const_formatter_impl(T*) + -> decltype(typename Context::template formatter_type().format( + std::declval(), std::declval()), + true) { + return true; +} +template +constexpr auto has_const_formatter_impl(...) -> bool { + return false; +} +template +constexpr auto has_const_formatter() -> bool { + return has_const_formatter_impl(static_cast(nullptr)); +} + +template +struct is_buffer_appender : std::false_type {}; +template +struct is_buffer_appender< + It, bool_constant< + is_back_insert_iterator::value && + std::is_base_of, + typename It::container_type>::value>> + : std::true_type {}; + +// Maps an output iterator to a buffer. +template ::value)> +auto get_buffer(OutputIt out) -> iterator_buffer { + return iterator_buffer(out); +} +template ::value)> +auto get_buffer(OutputIt out) -> buffer& { + return get_container(out); +} + +template +auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) { + return buf.out(); +} +template +auto get_iterator(buffer&, OutputIt out) -> OutputIt { + return out; +} + +struct view {}; + +template struct named_arg : view { + const Char* name; + const T& value; + named_arg(const Char* n, const T& v) : name(n), value(v) {} +}; + +template struct named_arg_info { + const Char* name; + int id; +}; + +template struct is_named_arg : std::false_type {}; +template struct is_statically_named_arg : std::false_type {}; + +template +struct is_named_arg> : std::true_type {}; + +template constexpr auto count() -> size_t { return B ? 1 : 0; } +template constexpr auto count() -> size_t { + return (B1 ? 1 : 0) + count(); +} + +template constexpr auto count_named_args() -> size_t { + return count::value...>(); +} + +template +constexpr auto count_statically_named_args() -> size_t { + return count::value...>(); +} + +struct unformattable {}; +struct unformattable_char : unformattable {}; +struct unformattable_pointer : unformattable {}; + +template struct string_value { + const Char* data; + size_t size; +}; + +template struct named_arg_value { + const named_arg_info* data; + size_t size; +}; + +template struct custom_value { + using parse_context = typename Context::parse_context_type; + void* value; + void (*format)(void* arg, parse_context& parse_ctx, Context& ctx); +}; + +// A formatting argument value. +template class value { + public: + using char_type = typename Context::char_type; + + union { + monostate no_value; + int int_value; + unsigned uint_value; + long long long_long_value; + unsigned long long ulong_long_value; + int128_opt int128_value; + uint128_opt uint128_value; + bool bool_value; + char_type char_value; + float float_value; + double double_value; + long double long_double_value; + const void* pointer; + string_value string; + custom_value custom; + named_arg_value named_args; + }; + + constexpr FMT_ALWAYS_INLINE value() : no_value() {} + constexpr FMT_ALWAYS_INLINE value(int val) : int_value(val) {} + constexpr FMT_ALWAYS_INLINE value(unsigned val) : uint_value(val) {} + constexpr FMT_ALWAYS_INLINE value(long long val) : long_long_value(val) {} + constexpr FMT_ALWAYS_INLINE value(unsigned long long val) + : ulong_long_value(val) {} + FMT_ALWAYS_INLINE value(int128_opt val) : int128_value(val) {} + FMT_ALWAYS_INLINE value(uint128_opt val) : uint128_value(val) {} + constexpr FMT_ALWAYS_INLINE value(float val) : float_value(val) {} + constexpr FMT_ALWAYS_INLINE value(double val) : double_value(val) {} + FMT_ALWAYS_INLINE value(long double val) : long_double_value(val) {} + constexpr FMT_ALWAYS_INLINE value(bool val) : bool_value(val) {} + constexpr FMT_ALWAYS_INLINE value(char_type val) : char_value(val) {} + FMT_CONSTEXPR FMT_ALWAYS_INLINE value(const char_type* val) { + string.data = val; + if (is_constant_evaluated()) string.size = {}; + } + FMT_CONSTEXPR FMT_ALWAYS_INLINE value(basic_string_view val) { + string.data = val.data(); + string.size = val.size(); + } + FMT_ALWAYS_INLINE value(const void* val) : pointer(val) {} + FMT_ALWAYS_INLINE value(const named_arg_info* args, size_t size) + : named_args{args, size} {} + + template FMT_CONSTEXPR20 FMT_ALWAYS_INLINE value(T& val) { + using value_type = remove_const_t; + // T may overload operator& e.g. std::vector::reference in libc++. +#if defined(__cpp_if_constexpr) + if constexpr (std::is_same::value) + custom.value = const_cast(&val); +#endif + if (!is_constant_evaluated()) + custom.value = const_cast(&reinterpret_cast(val)); + // Get the formatter type through the context to allow different contexts + // have different extension points, e.g. `formatter` for `format` and + // `printf_formatter` for `printf`. + custom.format = format_custom_arg< + value_type, typename Context::template formatter_type>; + } + value(unformattable); + value(unformattable_char); + value(unformattable_pointer); + + private: + // Formats an argument of a custom type, such as a user-defined class. + template + static void format_custom_arg(void* arg, + typename Context::parse_context_type& parse_ctx, + Context& ctx) { + auto f = Formatter(); + parse_ctx.advance_to(f.parse(parse_ctx)); + using qualified_type = + conditional_t(), const T, T>; + // format must be const for compatibility with std::format and compilation. + const auto& cf = f; + ctx.advance_to(cf.format(*static_cast(arg), ctx)); + } +}; + +// To minimize the number of types we need to deal with, long is translated +// either to int or to long long depending on its size. +enum { long_short = sizeof(long) == sizeof(int) }; +using long_type = conditional_t; +using ulong_type = conditional_t; + +template struct format_as_result { + template ::value || std::is_class::value)> + static auto map(U*) -> remove_cvref_t()))>; + static auto map(...) -> void; + + using type = decltype(map(static_cast(nullptr))); +}; +template using format_as_t = typename format_as_result::type; + +template +struct has_format_as + : bool_constant, void>::value> {}; + +#define FMT_MAP_API FMT_CONSTEXPR FMT_ALWAYS_INLINE + +// Maps formatting arguments to core types. +// arg_mapper reports errors by returning unformattable instead of using +// static_assert because it's used in the is_formattable trait. +template struct arg_mapper { + using char_type = typename Context::char_type; + + FMT_MAP_API auto map(signed char val) -> int { return val; } + FMT_MAP_API auto map(unsigned char val) -> unsigned { return val; } + FMT_MAP_API auto map(short val) -> int { return val; } + FMT_MAP_API auto map(unsigned short val) -> unsigned { return val; } + FMT_MAP_API auto map(int val) -> int { return val; } + FMT_MAP_API auto map(unsigned val) -> unsigned { return val; } + FMT_MAP_API auto map(long val) -> long_type { return val; } + FMT_MAP_API auto map(unsigned long val) -> ulong_type { return val; } + FMT_MAP_API auto map(long long val) -> long long { return val; } + FMT_MAP_API auto map(unsigned long long val) -> unsigned long long { + return val; + } + FMT_MAP_API auto map(int128_opt val) -> int128_opt { return val; } + FMT_MAP_API auto map(uint128_opt val) -> uint128_opt { return val; } + FMT_MAP_API auto map(bool val) -> bool { return val; } + + template ::value || + std::is_same::value)> + FMT_MAP_API auto map(T val) -> char_type { + return val; + } + template ::value || +#ifdef __cpp_char8_t + std::is_same::value || +#endif + std::is_same::value || + std::is_same::value) && + !std::is_same::value, + int> = 0> + FMT_MAP_API auto map(T) -> unformattable_char { + return {}; + } + + FMT_MAP_API auto map(float val) -> float { return val; } + FMT_MAP_API auto map(double val) -> double { return val; } + FMT_MAP_API auto map(long double val) -> long double { return val; } + + FMT_MAP_API auto map(char_type* val) -> const char_type* { return val; } + FMT_MAP_API auto map(const char_type* val) -> const char_type* { return val; } + template , + FMT_ENABLE_IF(std::is_same::value && + !std::is_pointer::value)> + FMT_MAP_API auto map(const T& val) -> basic_string_view { + return to_string_view(val); + } + template , + FMT_ENABLE_IF(!std::is_same::value && + !std::is_pointer::value)> + FMT_MAP_API auto map(const T&) -> unformattable_char { + return {}; + } + + FMT_MAP_API auto map(void* val) -> const void* { return val; } + FMT_MAP_API auto map(const void* val) -> const void* { return val; } + FMT_MAP_API auto map(volatile void* val) -> const void* { + return const_cast(val); + } + FMT_MAP_API auto map(const volatile void* val) -> const void* { + return const_cast(val); + } + FMT_MAP_API auto map(std::nullptr_t val) -> const void* { return val; } + + // Use SFINAE instead of a const T* parameter to avoid a conflict with the + // array overload. + template < + typename T, + FMT_ENABLE_IF( + std::is_pointer::value || std::is_member_pointer::value || + std::is_function::type>::value || + (std::is_array::value && + !std::is_convertible::value))> + FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer { + return {}; + } + + template ::value)> + FMT_MAP_API auto map(const T (&values)[N]) -> const T (&)[N] { + return values; + } + + // Only map owning types because mapping views can be unsafe. + template , + FMT_ENABLE_IF(std::is_arithmetic::value)> + FMT_MAP_API auto map(const T& val) -> decltype(FMT_DECLTYPE_THIS map(U())) { + return map(format_as(val)); + } + + template > + struct formattable : bool_constant() || + (has_formatter::value && + !std::is_const::value)> {}; + + template ::value)> + FMT_MAP_API auto do_map(T& val) -> T& { + return val; + } + template ::value)> + FMT_MAP_API auto do_map(T&) -> unformattable { + return {}; + } + + // is_fundamental is used to allow formatters for extended FP types. + template , + FMT_ENABLE_IF( + (std::is_class::value || std::is_enum::value || + std::is_union::value || std::is_fundamental::value) && + !has_to_string_view::value && !is_char::value && + !is_named_arg::value && !std::is_integral::value && + !std::is_arithmetic>::value)> + FMT_MAP_API auto map(T& val) -> decltype(FMT_DECLTYPE_THIS do_map(val)) { + return do_map(val); + } + + template ::value)> + FMT_MAP_API auto map(const T& named_arg) + -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) { + return map(named_arg.value); + } + + auto map(...) -> unformattable { return {}; } +}; + +// A type constant after applying arg_mapper. +template +using mapped_type_constant = + type_constant().map(std::declval())), + typename Context::char_type>; + +enum { packed_arg_bits = 4 }; +// Maximum number of arguments with packed types. +enum { max_packed_args = 62 / packed_arg_bits }; +enum : unsigned long long { is_unpacked_bit = 1ULL << 63 }; +enum : unsigned long long { has_named_args_bit = 1ULL << 62 }; + +template +struct is_output_iterator : std::false_type {}; + +template <> struct is_output_iterator : std::true_type {}; + +template +struct is_output_iterator< + It, T, void_t()++ = std::declval())>> + : std::true_type {}; + +// A type-erased reference to an std::locale to avoid a heavy include. +class locale_ref { + private: + const void* locale_; // A type-erased pointer to std::locale. + + public: + constexpr locale_ref() : locale_(nullptr) {} + template explicit locale_ref(const Locale& loc); + + explicit operator bool() const noexcept { return locale_ != nullptr; } + + template auto get() const -> Locale; +}; + +template constexpr auto encode_types() -> unsigned long long { + return 0; +} + +template +constexpr auto encode_types() -> unsigned long long { + return static_cast(mapped_type_constant::value) | + (encode_types() << packed_arg_bits); +} + +template +constexpr unsigned long long make_descriptor() { + return NUM_ARGS <= max_packed_args ? encode_types() + : is_unpacked_bit | NUM_ARGS; +} + +// This type is intentionally undefined, only used for errors. +template +#if FMT_CLANG_VERSION && FMT_CLANG_VERSION <= 1500 +// https://github.com/fmtlib/fmt/issues/3796 +struct type_is_unformattable_for { +}; +#else +struct type_is_unformattable_for; +#endif + +template +FMT_CONSTEXPR auto make_arg(T& val) -> value { + using arg_type = remove_cvref_t().map(val))>; + + // Use enum instead of constexpr because the latter may generate code. + enum { + formattable_char = !std::is_same::value + }; + static_assert(formattable_char, "Mixing character types is disallowed."); + + // Formatting of arbitrary pointers is disallowed. If you want to format a + // pointer cast it to `void*` or `const void*`. In particular, this forbids + // formatting of `[const] volatile char*` printed as bool by iostreams. + enum { + formattable_pointer = !std::is_same::value + }; + static_assert(formattable_pointer, + "Formatting of non-void pointers is disallowed."); + + enum { formattable = !std::is_same::value }; +#if defined(__cpp_if_constexpr) + if constexpr (!formattable) + type_is_unformattable_for _; +#endif + static_assert( + formattable, + "Cannot format an argument. To make type T formattable provide a " + "formatter specialization: https://fmt.dev/latest/api.html#udt"); + return {arg_mapper().map(val)}; +} + +template +FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg { + auto arg = basic_format_arg(); + arg.type_ = mapped_type_constant::value; + arg.value_ = make_arg(val); + return arg; +} + +template +FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg { + return make_arg(val); +} + +template +using arg_t = conditional_t, + basic_format_arg>; + +template ::value)> +void init_named_arg(named_arg_info*, int& arg_index, int&, const T&) { + ++arg_index; +} +template ::value)> +void init_named_arg(named_arg_info* named_args, int& arg_index, + int& named_arg_index, const T& arg) { + named_args[named_arg_index++] = {arg.name, arg_index++}; +} + +// An array of references to arguments. It can be implicitly converted to +// `fmt::basic_format_args` for passing into type-erased formatting functions +// such as `fmt::vformat`. +template +struct format_arg_store { + // args_[0].named_args points to named_args to avoid bloating format_args. + // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. + static constexpr size_t ARGS_ARR_SIZE = 1 + (NUM_ARGS != 0 ? NUM_ARGS : +1); + + arg_t args[ARGS_ARR_SIZE]; + named_arg_info named_args[NUM_NAMED_ARGS]; + + template + FMT_MAP_API format_arg_store(T&... values) + : args{{named_args, NUM_NAMED_ARGS}, + make_arg(values)...} { + using dummy = int[]; + int arg_index = 0, named_arg_index = 0; + (void)dummy{ + 0, + (init_named_arg(named_args, arg_index, named_arg_index, values), 0)...}; + } + + format_arg_store(format_arg_store&& rhs) { + args[0] = {named_args, NUM_NAMED_ARGS}; + for (size_t i = 1; i < ARGS_ARR_SIZE; ++i) args[i] = rhs.args[i]; + for (size_t i = 0; i < NUM_NAMED_ARGS; ++i) + named_args[i] = rhs.named_args[i]; + } + + format_arg_store(const format_arg_store& rhs) = delete; + format_arg_store& operator=(const format_arg_store& rhs) = delete; + format_arg_store& operator=(format_arg_store&& rhs) = delete; +}; + +// A specialization of format_arg_store without named arguments. +// It is a plain struct to reduce binary size in debug mode. +template +struct format_arg_store { + // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. + arg_t args[NUM_ARGS != 0 ? NUM_ARGS : +1]; +}; + +} // namespace detail +FMT_BEGIN_EXPORT + +// A formatting argument. Context is a template parameter for the compiled API +// where output can be unbuffered. +template class basic_format_arg { + private: + detail::value value_; + detail::type type_; + + template + friend FMT_CONSTEXPR auto detail::make_arg(T& value) + -> basic_format_arg; + + friend class basic_format_args; + friend class dynamic_format_arg_store; + + using char_type = typename Context::char_type; + + template + friend struct detail::format_arg_store; + + basic_format_arg(const detail::named_arg_info* args, size_t size) + : value_(args, size) {} + + public: + class handle { + public: + explicit handle(detail::custom_value custom) : custom_(custom) {} + + void format(typename Context::parse_context_type& parse_ctx, + Context& ctx) const { + custom_.format(custom_.value, parse_ctx, ctx); + } + + private: + detail::custom_value custom_; + }; + + constexpr basic_format_arg() : type_(detail::type::none_type) {} + + constexpr explicit operator bool() const noexcept { + return type_ != detail::type::none_type; + } + + auto type() const -> detail::type { return type_; } + + auto is_integral() const -> bool { return detail::is_integral_type(type_); } + auto is_arithmetic() const -> bool { + return detail::is_arithmetic_type(type_); + } + + /** + * Visits an argument dispatching to the appropriate visit method based on + * the argument type. For example, if the argument type is `double` then + * `vis(value)` will be called with the value of type `double`. + */ + template + FMT_CONSTEXPR FMT_INLINE auto visit(Visitor&& vis) const -> decltype(vis(0)) { + switch (type_) { + case detail::type::none_type: + break; + case detail::type::int_type: + return vis(value_.int_value); + case detail::type::uint_type: + return vis(value_.uint_value); + case detail::type::long_long_type: + return vis(value_.long_long_value); + case detail::type::ulong_long_type: + return vis(value_.ulong_long_value); + case detail::type::int128_type: + return vis(detail::convert_for_visit(value_.int128_value)); + case detail::type::uint128_type: + return vis(detail::convert_for_visit(value_.uint128_value)); + case detail::type::bool_type: + return vis(value_.bool_value); + case detail::type::char_type: + return vis(value_.char_value); + case detail::type::float_type: + return vis(value_.float_value); + case detail::type::double_type: + return vis(value_.double_value); + case detail::type::long_double_type: + return vis(value_.long_double_value); + case detail::type::cstring_type: + return vis(value_.string.data); + case detail::type::string_type: + using sv = basic_string_view; + return vis(sv(value_.string.data, value_.string.size)); + case detail::type::pointer_type: + return vis(value_.pointer); + case detail::type::custom_type: + return vis(typename basic_format_arg::handle(value_.custom)); + } + return vis(monostate()); + } + + auto format_custom(const char_type* parse_begin, + typename Context::parse_context_type& parse_ctx, + Context& ctx) -> bool { + if (type_ != detail::type::custom_type) return false; + parse_ctx.advance_to(parse_begin); + value_.custom.format(value_.custom.value, parse_ctx, ctx); + return true; + } +}; + +template +FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg( + Visitor&& vis, const basic_format_arg& arg) -> decltype(vis(0)) { + return arg.visit(static_cast(vis)); +} + +/** + * A view of a collection of formatting arguments. To avoid lifetime issues it + * should only be used as a parameter type in type-erased functions such as + * `vformat`: + * + * void vlog(fmt::string_view fmt, fmt::format_args args); // OK + * fmt::format_args args = fmt::make_format_args(); // Dangling reference + */ +template class basic_format_args { + public: + using size_type = int; + using format_arg = basic_format_arg; + + private: + // A descriptor that contains information about formatting arguments. + // If the number of arguments is less or equal to max_packed_args then + // argument types are passed in the descriptor. This reduces binary code size + // per formatting function call. + unsigned long long desc_; + union { + // If is_packed() returns true then argument values are stored in values_; + // otherwise they are stored in args_. This is done to improve cache + // locality and reduce compiled code size since storing larger objects + // may require more code (at least on x86-64) even if the same amount of + // data is actually copied to stack. It saves ~10% on the bloat test. + const detail::value* values_; + const format_arg* args_; + }; + + constexpr auto is_packed() const -> bool { + return (desc_ & detail::is_unpacked_bit) == 0; + } + constexpr auto has_named_args() const -> bool { + return (desc_ & detail::has_named_args_bit) != 0; + } + + FMT_CONSTEXPR auto type(int index) const -> detail::type { + int shift = index * detail::packed_arg_bits; + unsigned int mask = (1 << detail::packed_arg_bits) - 1; + return static_cast((desc_ >> shift) & mask); + } + + public: + constexpr basic_format_args() : desc_(0), args_(nullptr) {} + + /// Constructs a `basic_format_args` object from `format_arg_store`. + template + constexpr FMT_ALWAYS_INLINE basic_format_args( + const detail::format_arg_store& + store) + : desc_(DESC), values_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {} + + template detail::max_packed_args)> + constexpr basic_format_args( + const detail::format_arg_store& + store) + : desc_(DESC), args_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {} + + /// Constructs a `basic_format_args` object from `dynamic_format_arg_store`. + constexpr basic_format_args(const dynamic_format_arg_store& store) + : desc_(store.get_types()), args_(store.data()) {} + + /// Constructs a `basic_format_args` object from a dynamic list of arguments. + constexpr basic_format_args(const format_arg* args, int count) + : desc_(detail::is_unpacked_bit | detail::to_unsigned(count)), + args_(args) {} + + /// Returns the argument with the specified id. + FMT_CONSTEXPR auto get(int id) const -> format_arg { + format_arg arg; + if (!is_packed()) { + if (id < max_size()) arg = args_[id]; + return arg; + } + if (static_cast(id) >= detail::max_packed_args) return arg; + arg.type_ = type(id); + if (arg.type_ == detail::type::none_type) return arg; + arg.value_ = values_[id]; + return arg; + } + + template + auto get(basic_string_view name) const -> format_arg { + int id = get_id(name); + return id >= 0 ? get(id) : format_arg(); + } + + template + FMT_CONSTEXPR auto get_id(basic_string_view name) const -> int { + if (!has_named_args()) return -1; + const auto& named_args = + (is_packed() ? values_[-1] : args_[-1].value_).named_args; + for (size_t i = 0; i < named_args.size; ++i) { + if (named_args.data[i].name == name) return named_args.data[i].id; + } + return -1; + } + + auto max_size() const -> int { + unsigned long long max_packed = detail::max_packed_args; + return static_cast(is_packed() ? max_packed + : desc_ & ~detail::is_unpacked_bit); + } +}; + +// A formatting context. +class context { + private: + appender out_; + basic_format_args args_; + detail::locale_ref loc_; + + public: + /// The character type for the output. + using char_type = char; + + using iterator = appender; + using format_arg = basic_format_arg; + using parse_context_type = basic_format_parse_context; + template using formatter_type = formatter; + + /// Constructs a `basic_format_context` object. References to the arguments + /// are stored in the object so make sure they have appropriate lifetimes. + FMT_CONSTEXPR context(iterator out, basic_format_args ctx_args, + detail::locale_ref loc = {}) + : out_(out), args_(ctx_args), loc_(loc) {} + context(context&&) = default; + context(const context&) = delete; + void operator=(const context&) = delete; + + FMT_CONSTEXPR auto arg(int id) const -> format_arg { return args_.get(id); } + auto arg(string_view name) -> format_arg { return args_.get(name); } + FMT_CONSTEXPR auto arg_id(string_view name) -> int { + return args_.get_id(name); + } + auto args() const -> const basic_format_args& { return args_; } + + // Returns an iterator to the beginning of the output range. + FMT_CONSTEXPR auto out() -> iterator { return out_; } + + // Advances the begin iterator to `it`. + void advance_to(iterator) {} + + FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; } +}; + +template class generic_context; + +// Longer aliases for C++20 compatibility. +template +using basic_format_context = + conditional_t::value, context, + generic_context>; +using format_context = context; + +template +using buffered_context = basic_format_context, Char>; + +template +using is_formattable = bool_constant>() + .map(std::declval()))>::value>; + +#if FMT_USE_CONCEPTS +template +concept formattable = is_formattable, Char>::value; +#endif + +/** + * Constructs an object that stores references to arguments and can be + * implicitly converted to `format_args`. `Context` can be omitted in which case + * it defaults to `format_context`. See `arg` for lifetime considerations. + */ +// Take arguments by lvalue references to avoid some lifetime issues, e.g. +// auto args = make_format_args(std::string()); +template (), + unsigned long long DESC = detail::make_descriptor(), + FMT_ENABLE_IF(NUM_NAMED_ARGS == 0)> +constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args) + -> detail::format_arg_store { + return {{detail::make_arg( + args)...}}; +} + +#ifndef FMT_DOC +template (), + unsigned long long DESC = + detail::make_descriptor() | + static_cast(detail::has_named_args_bit), + FMT_ENABLE_IF(NUM_NAMED_ARGS != 0)> +constexpr auto make_format_args(T&... args) + -> detail::format_arg_store { + return {args...}; +} +#endif + +/** + * Returns a named argument to be used in a formatting function. + * It should only be used in a call to a formatting function or + * `dynamic_format_arg_store::push_back`. + * + * **Example**: + * + * fmt::print("The answer is {answer}.", fmt::arg("answer", 42)); + */ +template +inline auto arg(const Char* name, const T& arg) -> detail::named_arg { + static_assert(!detail::is_named_arg(), "nested named arguments"); + return {name, arg}; +} +FMT_END_EXPORT + +/// An alias for `basic_format_args`. +// A separate type would result in shorter symbols but break ABI compatibility +// between clang and gcc on ARM (#1919). +FMT_EXPORT using format_args = basic_format_args; + +// We cannot use enum classes as bit fields because of a gcc bug, so we put them +// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414). +// Additionally, if an underlying type is specified, older gcc incorrectly warns +// that the type is too small. Both bugs are fixed in gcc 9.3. +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903 +# define FMT_ENUM_UNDERLYING_TYPE(type) +#else +# define FMT_ENUM_UNDERLYING_TYPE(type) : type +#endif +namespace align { +enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center, + numeric}; +} +using align_t = align::type; +namespace sign { +enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space}; +} +using sign_t = sign::type; + +namespace detail { + +template +using unsigned_char = typename conditional_t::value, + std::make_unsigned, + type_identity>::type; + +// Character (code unit) type is erased to prevent template bloat. +struct fill_t { + private: + enum { max_size = 4 }; + char data_[max_size] = {' '}; + unsigned char size_ = 1; + + public: + template + FMT_CONSTEXPR void operator=(basic_string_view s) { + auto size = s.size(); + size_ = static_cast(size); + if (size == 1) { + unsigned uchar = static_cast>(s[0]); + data_[0] = static_cast(uchar); + data_[1] = static_cast(uchar >> 8); + return; + } + FMT_ASSERT(size <= max_size, "invalid fill"); + for (size_t i = 0; i < size; ++i) data_[i] = static_cast(s[i]); + } + + FMT_CONSTEXPR void operator=(char c) { + data_[0] = c; + size_ = 1; + } + + constexpr auto size() const -> size_t { return size_; } + + template constexpr auto get() const -> Char { + using uchar = unsigned char; + return static_cast(static_cast(data_[0]) | + (static_cast(data_[1]) << 8)); + } + + template ::value)> + constexpr auto data() const -> const Char* { + return data_; + } + template ::value)> + constexpr auto data() const -> const Char* { + return nullptr; + } +}; +} // namespace detail + +enum class presentation_type : unsigned char { + // Common specifiers: + none = 0, + debug = 1, // '?' + string = 2, // 's' (string, bool) + + // Integral, bool and character specifiers: + dec = 3, // 'd' + hex, // 'x' or 'X' + oct, // 'o' + bin, // 'b' or 'B' + chr, // 'c' + + // String and pointer specifiers: + pointer = 3, // 'p' + + // Floating-point specifiers: + exp = 1, // 'e' or 'E' (1 since there is no FP debug presentation) + fixed, // 'f' or 'F' + general, // 'g' or 'G' + hexfloat // 'a' or 'A' +}; + +// Format specifiers for built-in and string types. +struct format_specs { + int width; + int precision; + presentation_type type; + align_t align : 4; + sign_t sign : 3; + bool upper : 1; // An uppercase version e.g. 'X' for 'x'. + bool alt : 1; // Alternate form ('#'). + bool localized : 1; + detail::fill_t fill; + + constexpr format_specs() + : width(0), + precision(-1), + type(presentation_type::none), + align(align::none), + sign(sign::none), + upper(false), + alt(false), + localized(false) {} +}; + +namespace detail { + +enum class arg_id_kind { none, index, name }; + +// An argument reference. +template struct arg_ref { + FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {} + + FMT_CONSTEXPR explicit arg_ref(int index) + : kind(arg_id_kind::index), val(index) {} + FMT_CONSTEXPR explicit arg_ref(basic_string_view name) + : kind(arg_id_kind::name), val(name) {} + + FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& { + kind = arg_id_kind::index; + val.index = idx; + return *this; + } + + arg_id_kind kind; + union value { + FMT_CONSTEXPR value(int idx = 0) : index(idx) {} + FMT_CONSTEXPR value(basic_string_view n) : name(n) {} + + int index; + basic_string_view name; + } val; +}; + +// Format specifiers with width and precision resolved at formatting rather +// than parsing time to allow reusing the same parsed specifiers with +// different sets of arguments (precompilation of format strings). +template struct dynamic_format_specs : format_specs { + arg_ref width_ref; + arg_ref precision_ref; +}; + +// Converts a character to ASCII. Returns '\0' on conversion failure. +template ::value)> +constexpr auto to_ascii(Char c) -> char { + return c <= 0xff ? static_cast(c) : '\0'; +} + +// Returns the number of code units in a code point or 1 on error. +template +FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int { + if (const_check(sizeof(Char) != 1)) return 1; + auto c = static_cast(*begin); + return static_cast((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1; +} + +// Return the result via the out param to workaround gcc bug 77539. +template +FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool { + for (out = first; out != last; ++out) { + if (*out == value) return true; + } + return false; +} + +template <> +inline auto find(const char* first, const char* last, char value, + const char*& out) -> bool { + out = + static_cast(memchr(first, value, to_unsigned(last - first))); + return out != nullptr; +} + +// Parses the range [begin, end) as an unsigned integer. This function assumes +// that the range is non-empty and the first character is a digit. +template +FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end, + int error_value) noexcept -> int { + FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); + unsigned value = 0, prev = 0; + auto p = begin; + do { + prev = value; + value = value * 10 + unsigned(*p - '0'); + ++p; + } while (p != end && '0' <= *p && *p <= '9'); + auto num_digits = p - begin; + begin = p; + int digits10 = static_cast(sizeof(int) * CHAR_BIT * 3 / 10); + if (num_digits <= digits10) return static_cast(value); + // Check for overflow. + unsigned max = INT_MAX; + return num_digits == digits10 + 1 && + prev * 10ull + unsigned(p[-1] - '0') <= max + ? static_cast(value) + : error_value; +} + +FMT_CONSTEXPR inline auto parse_align(char c) -> align_t { + switch (c) { + case '<': + return align::left; + case '>': + return align::right; + case '^': + return align::center; + } + return align::none; +} + +template constexpr auto is_name_start(Char c) -> bool { + return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_'; +} + +template +FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end, + Handler&& handler) -> const Char* { + Char c = *begin; + if (c >= '0' && c <= '9') { + int index = 0; + if (c != '0') + index = parse_nonnegative_int(begin, end, INT_MAX); + else + ++begin; + if (begin == end || (*begin != '}' && *begin != ':')) + report_error("invalid format string"); + else + handler.on_index(index); + return begin; + } + if (!is_name_start(c)) { + report_error("invalid format string"); + return begin; + } + auto it = begin; + do { + ++it; + } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9'))); + handler.on_name({begin, to_unsigned(it - begin)}); + return it; +} + +template +FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end, + Handler&& handler) -> const Char* { + FMT_ASSERT(begin != end, ""); + Char c = *begin; + if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler); + handler.on_auto(); + return begin; +} + +template struct dynamic_spec_id_handler { + basic_format_parse_context& ctx; + arg_ref& ref; + + FMT_CONSTEXPR void on_auto() { + int id = ctx.next_arg_id(); + ref = arg_ref(id); + ctx.check_dynamic_spec(id); + } + FMT_CONSTEXPR void on_index(int id) { + ref = arg_ref(id); + ctx.check_arg_id(id); + ctx.check_dynamic_spec(id); + } + FMT_CONSTEXPR void on_name(basic_string_view id) { + ref = arg_ref(id); + ctx.check_arg_id(id); + } +}; + +// Parses [integer | "{" [arg_id] "}"]. +template +FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end, + int& value, arg_ref& ref, + basic_format_parse_context& ctx) + -> const Char* { + FMT_ASSERT(begin != end, ""); + if ('0' <= *begin && *begin <= '9') { + int val = parse_nonnegative_int(begin, end, -1); + if (val != -1) + value = val; + else + report_error("number is too big"); + } else if (*begin == '{') { + ++begin; + auto handler = dynamic_spec_id_handler{ctx, ref}; + if (begin != end) begin = parse_arg_id(begin, end, handler); + if (begin != end && *begin == '}') return ++begin; + report_error("invalid format string"); + } + return begin; +} + +template +FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end, + int& value, arg_ref& ref, + basic_format_parse_context& ctx) + -> const Char* { + ++begin; + if (begin == end || *begin == '}') { + report_error("invalid precision"); + return begin; + } + return parse_dynamic_spec(begin, end, value, ref, ctx); +} + +enum class state { start, align, sign, hash, zero, width, precision, locale }; + +// Parses standard format specifiers. +template +FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end, + dynamic_format_specs& specs, + basic_format_parse_context& ctx, + type arg_type) -> const Char* { + auto c = '\0'; + if (end - begin > 1) { + auto next = to_ascii(begin[1]); + c = parse_align(next) == align::none ? to_ascii(*begin) : '\0'; + } else { + if (begin == end) return begin; + c = to_ascii(*begin); + } + + struct { + state current_state = state::start; + FMT_CONSTEXPR void operator()(state s, bool valid = true) { + if (current_state >= s || !valid) + report_error("invalid format specifier"); + current_state = s; + } + } enter_state; + + using pres = presentation_type; + constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; + struct { + const Char*& begin; + dynamic_format_specs& specs; + type arg_type; + + FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* { + if (!in(arg_type, set)) { + if (arg_type == type::none_type) return begin; + report_error("invalid format specifier"); + } + specs.type = pres_type; + return begin + 1; + } + } parse_presentation_type{begin, specs, arg_type}; + + for (;;) { + switch (c) { + case '<': + case '>': + case '^': + enter_state(state::align); + specs.align = parse_align(c); + ++begin; + break; + case '+': + case '-': + case ' ': + if (arg_type == type::none_type) return begin; + enter_state(state::sign, in(arg_type, sint_set | float_set)); + switch (c) { + case '+': + specs.sign = sign::plus; + break; + case '-': + specs.sign = sign::minus; + break; + case ' ': + specs.sign = sign::space; + break; + } + ++begin; + break; + case '#': + if (arg_type == type::none_type) return begin; + enter_state(state::hash, is_arithmetic_type(arg_type)); + specs.alt = true; + ++begin; + break; + case '0': + enter_state(state::zero); + if (!is_arithmetic_type(arg_type)) { + if (arg_type == type::none_type) return begin; + report_error("format specifier requires numeric argument"); + } + if (specs.align == align::none) { + // Ignore 0 if align is specified for compatibility with std::format. + specs.align = align::numeric; + specs.fill = '0'; + } + ++begin; + break; + case '1': + case '2': + case '3': + case '4': + case '5': + case '6': + case '7': + case '8': + case '9': + case '{': + enter_state(state::width); + begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx); + break; + case '.': + if (arg_type == type::none_type) return begin; + enter_state(state::precision, + in(arg_type, float_set | string_set | cstring_set)); + begin = parse_precision(begin, end, specs.precision, specs.precision_ref, + ctx); + break; + case 'L': + if (arg_type == type::none_type) return begin; + enter_state(state::locale, is_arithmetic_type(arg_type)); + specs.localized = true; + ++begin; + break; + case 'd': + return parse_presentation_type(pres::dec, integral_set); + case 'X': + specs.upper = true; + FMT_FALLTHROUGH; + case 'x': + return parse_presentation_type(pres::hex, integral_set); + case 'o': + return parse_presentation_type(pres::oct, integral_set); + case 'B': + specs.upper = true; + FMT_FALLTHROUGH; + case 'b': + return parse_presentation_type(pres::bin, integral_set); + case 'E': + specs.upper = true; + FMT_FALLTHROUGH; + case 'e': + return parse_presentation_type(pres::exp, float_set); + case 'F': + specs.upper = true; + FMT_FALLTHROUGH; + case 'f': + return parse_presentation_type(pres::fixed, float_set); + case 'G': + specs.upper = true; + FMT_FALLTHROUGH; + case 'g': + return parse_presentation_type(pres::general, float_set); + case 'A': + specs.upper = true; + FMT_FALLTHROUGH; + case 'a': + return parse_presentation_type(pres::hexfloat, float_set); + case 'c': + if (arg_type == type::bool_type) report_error("invalid format specifier"); + return parse_presentation_type(pres::chr, integral_set); + case 's': + return parse_presentation_type(pres::string, + bool_set | string_set | cstring_set); + case 'p': + return parse_presentation_type(pres::pointer, pointer_set | cstring_set); + case '?': + return parse_presentation_type(pres::debug, + char_set | string_set | cstring_set); + case '}': + return begin; + default: { + if (*begin == '}') return begin; + // Parse fill and alignment. + auto fill_end = begin + code_point_length(begin); + if (end - fill_end <= 0) { + report_error("invalid format specifier"); + return begin; + } + if (*begin == '{') { + report_error("invalid fill character '{'"); + return begin; + } + auto align = parse_align(to_ascii(*fill_end)); + enter_state(state::align, align != align::none); + specs.fill = + basic_string_view(begin, to_unsigned(fill_end - begin)); + specs.align = align; + begin = fill_end + 1; + } + } + if (begin == end) return begin; + c = to_ascii(*begin); + } +} + +template +FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end, + Handler&& handler) -> const Char* { + struct id_adapter { + Handler& handler; + int arg_id; + + FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); } + FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); } + FMT_CONSTEXPR void on_name(basic_string_view id) { + arg_id = handler.on_arg_id(id); + } + }; + + ++begin; + if (begin == end) return handler.on_error("invalid format string"), end; + if (*begin == '}') { + handler.on_replacement_field(handler.on_arg_id(), begin); + } else if (*begin == '{') { + handler.on_text(begin, begin + 1); + } else { + auto adapter = id_adapter{handler, 0}; + begin = parse_arg_id(begin, end, adapter); + Char c = begin != end ? *begin : Char(); + if (c == '}') { + handler.on_replacement_field(adapter.arg_id, begin); + } else if (c == ':') { + begin = handler.on_format_specs(adapter.arg_id, begin + 1, end); + if (begin == end || *begin != '}') + return handler.on_error("unknown format specifier"), end; + } else { + return handler.on_error("missing '}' in format string"), end; + } + } + return begin + 1; +} + +template +FMT_CONSTEXPR void parse_format_string(basic_string_view format_str, + Handler&& handler) { + auto begin = format_str.data(); + auto end = begin + format_str.size(); + if (end - begin < 32) { + // Use a simple loop instead of memchr for small strings. + const Char* p = begin; + while (p != end) { + auto c = *p++; + if (c == '{') { + handler.on_text(begin, p - 1); + begin = p = parse_replacement_field(p - 1, end, handler); + } else if (c == '}') { + if (p == end || *p != '}') + return handler.on_error("unmatched '}' in format string"); + handler.on_text(begin, p); + begin = ++p; + } + } + handler.on_text(begin, end); + return; + } + struct writer { + FMT_CONSTEXPR void operator()(const Char* from, const Char* to) { + if (from == to) return; + for (;;) { + const Char* p = nullptr; + if (!find(from, to, Char('}'), p)) + return handler_.on_text(from, to); + ++p; + if (p == to || *p != '}') + return handler_.on_error("unmatched '}' in format string"); + handler_.on_text(from, p); + from = p + 1; + } + } + Handler& handler_; + } write = {handler}; + while (begin != end) { + // Doing two passes with memchr (one for '{' and another for '}') is up to + // 2.5x faster than the naive one-pass implementation on big format strings. + const Char* p = begin; + if (*begin != '{' && !find(begin + 1, end, Char('{'), p)) + return write(begin, end); + write(begin, p); + begin = parse_replacement_field(p, end, handler); + } +} + +template ::value> struct strip_named_arg { + using type = T; +}; +template struct strip_named_arg { + using type = remove_cvref_t; +}; + +template +FMT_VISIBILITY("hidden") // Suppress an ld warning on macOS (#3769). +FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx) + -> decltype(ctx.begin()) { + using char_type = typename ParseContext::char_type; + using context = buffered_context; + using mapped_type = conditional_t< + mapped_type_constant::value != type::custom_type, + decltype(arg_mapper().map(std::declval())), + typename strip_named_arg::type>; +#if defined(__cpp_if_constexpr) + if constexpr (std::is_default_constructible< + formatter>::value) { + return formatter().parse(ctx); + } else { + type_is_unformattable_for _; + return ctx.begin(); + } +#else + return formatter().parse(ctx); +#endif +} + +// Checks char specs and returns true iff the presentation type is char-like. +FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool { + if (specs.type != presentation_type::none && + specs.type != presentation_type::chr && + specs.type != presentation_type::debug) { + return false; + } + if (specs.align == align::numeric || specs.sign != sign::none || specs.alt) + report_error("invalid format specifier for char"); + return true; +} + +#if FMT_USE_NONTYPE_TEMPLATE_ARGS +template +constexpr auto get_arg_index_by_name(basic_string_view name) -> int { + if constexpr (is_statically_named_arg()) { + if (name == T::name) return N; + } + if constexpr (sizeof...(Args) > 0) + return get_arg_index_by_name(name); + (void)name; // Workaround an MSVC bug about "unused" parameter. + return -1; +} +#endif + +template +FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view name) -> int { +#if FMT_USE_NONTYPE_TEMPLATE_ARGS + if constexpr (sizeof...(Args) > 0) + return get_arg_index_by_name<0, Args...>(name); +#endif + (void)name; + return -1; +} + +template class format_string_checker { + private: + using parse_context_type = compile_parse_context; + static constexpr int num_args = sizeof...(Args); + + // Format specifier parsing function. + // In the future basic_format_parse_context will replace compile_parse_context + // here and will use is_constant_evaluated and downcasting to access the data + // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1. + using parse_func = const Char* (*)(parse_context_type&); + + type types_[num_args > 0 ? static_cast(num_args) : 1]; + parse_context_type context_; + parse_func parse_funcs_[num_args > 0 ? static_cast(num_args) : 1]; + + public: + explicit FMT_CONSTEXPR format_string_checker(basic_string_view fmt) + : types_{mapped_type_constant>::value...}, + context_(fmt, num_args, types_), + parse_funcs_{&parse_format_specs...} {} + + FMT_CONSTEXPR void on_text(const Char*, const Char*) {} + + FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); } + FMT_CONSTEXPR auto on_arg_id(int id) -> int { + return context_.check_arg_id(id), id; + } + FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { +#if FMT_USE_NONTYPE_TEMPLATE_ARGS + auto index = get_arg_index_by_name(id); + if (index < 0) on_error("named argument is not found"); + return index; +#else + (void)id; + on_error("compile-time checks for named arguments require C++20 support"); + return 0; +#endif + } + + FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) { + on_format_specs(id, begin, begin); // Call parse() on empty specs. + } + + FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*) + -> const Char* { + context_.advance_to(begin); + // id >= 0 check is a workaround for gcc 10 bug (#2065). + return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin; + } + + FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) { + report_error(message); + } +}; + +// A base class for compile-time strings. +struct compile_string {}; + +template +using is_compile_string = std::is_base_of; + +// Reports a compile-time error if S is not a valid format string. +template ::value)> +FMT_ALWAYS_INLINE void check_format_string(const S&) { +#ifdef FMT_ENFORCE_COMPILE_STRING + static_assert(is_compile_string::value, + "FMT_ENFORCE_COMPILE_STRING requires all format strings to use " + "FMT_STRING."); +#endif +} +template ::value)> +void check_format_string(S format_str) { + using char_t = typename S::char_type; + FMT_CONSTEXPR auto s = basic_string_view(format_str); + using checker = format_string_checker...>; + FMT_CONSTEXPR bool error = (parse_format_string(s, checker(s)), true); + ignore_unused(error); +} + +// Report truncation to prevent silent data loss. +inline void report_truncation(bool truncated) { + if (truncated) report_error("output is truncated"); +} + +// Use vformat_args and avoid type_identity to keep symbols short and workaround +// a GCC <= 4.8 bug. +template struct vformat_args { + using type = basic_format_args>; +}; +template <> struct vformat_args { + using type = format_args; +}; + +template +void vformat_to(buffer& buf, basic_string_view fmt, + typename vformat_args::type args, locale_ref loc = {}); + +FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool = false); +#ifndef _WIN32 +inline void vprint_mojibake(FILE*, string_view, format_args, bool) {} +#endif + +template struct native_formatter { + private: + dynamic_format_specs specs_; + + public: + using nonlocking = void; + + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* { + if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin(); + auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE); + if (const_check(TYPE == type::char_type)) check_char_specs(specs_); + return end; + } + + template + FMT_CONSTEXPR void set_debug_format(bool set = true) { + specs_.type = set ? presentation_type::debug : presentation_type::none; + } + + template + FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const + -> decltype(ctx.out()); +}; +} // namespace detail + +FMT_BEGIN_EXPORT + +// A formatter specialization for natively supported types. +template +struct formatter::value != + detail::type::custom_type>> + : detail::native_formatter::value> { +}; + +template struct runtime_format_string { + basic_string_view str; +}; + +/// A compile-time format string. +template class basic_format_string { + private: + basic_string_view str_; + + public: + template < + typename S, + FMT_ENABLE_IF( + std::is_convertible>::value || + (detail::is_compile_string::value && + std::is_constructible, const S&>::value))> + FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_format_string(const S& s) : str_(s) { + static_assert( + detail::count< + (std::is_base_of>::value && + std::is_reference::value)...>() == 0, + "passing views as lvalues is disallowed"); +#if FMT_USE_CONSTEVAL + if constexpr (detail::count_named_args() == + detail::count_statically_named_args()) { + using checker = + detail::format_string_checker...>; + detail::parse_format_string(str_, checker(s)); + } +#else + detail::check_format_string(s); +#endif + } + basic_format_string(runtime_format_string fmt) : str_(fmt.str) {} + + FMT_ALWAYS_INLINE operator basic_string_view() const { return str_; } + auto get() const -> basic_string_view { return str_; } +}; + +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 +// Workaround broken conversion on older gcc. +template using format_string = string_view; +inline auto runtime(string_view s) -> string_view { return s; } +#else +template +using format_string = basic_format_string...>; +/** + * Creates a runtime format string. + * + * **Example**: + * + * // Check format string at runtime instead of compile-time. + * fmt::print(fmt::runtime("{:d}"), "I am not a number"); + */ +inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; } +#endif + +/// Formats a string and writes the output to `out`. +template , + char>::value)> +auto vformat_to(OutputIt&& out, string_view fmt, format_args args) + -> remove_cvref_t { + auto&& buf = detail::get_buffer(out); + detail::vformat_to(buf, fmt, args, {}); + return detail::get_iterator(buf, out); +} + +/** + * Formats `args` according to specifications in `fmt`, writes the result to + * the output iterator `out` and returns the iterator past the end of the output + * range. `format_to` does not append a terminating null character. + * + * **Example**: + * + * auto out = std::vector(); + * fmt::format_to(std::back_inserter(out), "{}", 42); + */ +template , + char>::value)> +FMT_INLINE auto format_to(OutputIt&& out, format_string fmt, T&&... args) + -> remove_cvref_t { + return vformat_to(FMT_FWD(out), fmt, fmt::make_format_args(args...)); +} + +template struct format_to_n_result { + /// Iterator past the end of the output range. + OutputIt out; + /// Total (not truncated) output size. + size_t size; +}; + +template ::value)> +auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args) + -> format_to_n_result { + using traits = detail::fixed_buffer_traits; + auto buf = detail::iterator_buffer(out, n); + detail::vformat_to(buf, fmt, args, {}); + return {buf.out(), buf.count()}; +} + +/** + * Formats `args` according to specifications in `fmt`, writes up to `n` + * characters of the result to the output iterator `out` and returns the total + * (not truncated) output size and the iterator past the end of the output + * range. `format_to_n` does not append a terminating null character. + */ +template ::value)> +FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string fmt, + T&&... args) -> format_to_n_result { + return vformat_to_n(out, n, fmt, fmt::make_format_args(args...)); +} + +template +struct format_to_result { + /// Iterator pointing to just after the last successful write in the range. + OutputIt out; + /// Specifies if the output was truncated. + bool truncated; + + FMT_CONSTEXPR operator OutputIt&() & { + detail::report_truncation(truncated); + return out; + } + FMT_CONSTEXPR operator const OutputIt&() const& { + detail::report_truncation(truncated); + return out; + } + FMT_CONSTEXPR operator OutputIt&&() && { + detail::report_truncation(truncated); + return static_cast(out); + } +}; + +template +auto vformat_to(char (&out)[N], string_view fmt, format_args args) + -> format_to_result { + auto result = vformat_to_n(out, N, fmt, args); + return {result.out, result.size > N}; +} + +template +FMT_INLINE auto format_to(char (&out)[N], format_string fmt, T&&... args) + -> format_to_result { + auto result = fmt::format_to_n(out, N, fmt, static_cast(args)...); + return {result.out, result.size > N}; +} + +/// Returns the number of chars in the output of `format(fmt, args...)`. +template +FMT_NODISCARD FMT_INLINE auto formatted_size(format_string fmt, + T&&... args) -> size_t { + auto buf = detail::counting_buffer<>(); + detail::vformat_to(buf, fmt, fmt::make_format_args(args...), {}); + return buf.count(); +} + +FMT_API void vprint(string_view fmt, format_args args); +FMT_API void vprint(FILE* f, string_view fmt, format_args args); +FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args); +FMT_API void vprintln(FILE* f, string_view fmt, format_args args); + +/** + * Formats `args` according to specifications in `fmt` and writes the output + * to `stdout`. + * + * **Example**: + * + * fmt::print("The answer is {}.", 42); + */ +template +FMT_INLINE void print(format_string fmt, T&&... args) { + const auto& vargs = fmt::make_format_args(args...); + if (!detail::use_utf8()) return detail::vprint_mojibake(stdout, fmt, vargs); + return detail::is_locking() ? vprint_buffered(stdout, fmt, vargs) + : vprint(fmt, vargs); +} + +/** + * Formats `args` according to specifications in `fmt` and writes the + * output to the file `f`. + * + * **Example**: + * + * fmt::print(stderr, "Don't {}!", "panic"); + */ +template +FMT_INLINE void print(FILE* f, format_string fmt, T&&... args) { + const auto& vargs = fmt::make_format_args(args...); + if (!detail::use_utf8()) return detail::vprint_mojibake(f, fmt, vargs); + return detail::is_locking() ? vprint_buffered(f, fmt, vargs) + : vprint(f, fmt, vargs); +} + +/// Formats `args` according to specifications in `fmt` and writes the output +/// to the file `f` followed by a newline. +template +FMT_INLINE void println(FILE* f, format_string fmt, T&&... args) { + const auto& vargs = fmt::make_format_args(args...); + return detail::use_utf8() ? vprintln(f, fmt, vargs) + : detail::vprint_mojibake(f, fmt, vargs, true); +} + +/// Formats `args` according to specifications in `fmt` and writes the output +/// to `stdout` followed by a newline. +template +FMT_INLINE void println(format_string fmt, T&&... args) { + return fmt::println(stdout, fmt, static_cast(args)...); +} + +FMT_END_EXPORT +FMT_GCC_PRAGMA("GCC pop_options") +FMT_END_NAMESPACE + +#ifdef FMT_HEADER_ONLY +# include "format.h" +#endif +#endif // FMT_BASE_H_ diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h index 9d54574e16..c93123fd33 100644 --- a/src/fmt/chrono.h +++ b/src/fmt/chrono.h @@ -8,17 +8,19 @@ #ifndef FMT_CHRONO_H_ #define FMT_CHRONO_H_ -#include -#include -#include // std::isfinite -#include // std::memcpy -#include -#include -#include -#include -#include +#ifndef FMT_MODULE +# include +# include +# include // std::isfinite +# include // std::memcpy +# include +# include +# include +# include +# include +#endif -#include "ostream.h" // formatbuf +#include "format.h" FMT_BEGIN_NAMESPACE @@ -94,10 +96,8 @@ FMT_CONSTEXPR auto lossless_integral_conversion(const From from, int& ec) return static_cast(from); } -/** - * converts From to To, without loss. If the dynamic value of from - * can't be converted to To without loss, ec is set. - */ +/// Converts From to To, without loss. If the dynamic value of from +/// can't be converted to To without loss, ec is set. template ::value && std::numeric_limits::is_signed != @@ -185,9 +185,7 @@ FMT_CONSTEXPR auto safe_float_conversion(const From from, int& ec) -> To { return from; } -/** - * safe duration cast between integral durations - */ +/// Safe duration cast between integral durations template ::value), FMT_ENABLE_IF(std::is_integral::value)> @@ -237,9 +235,7 @@ auto safe_duration_cast(std::chrono::duration from, return ec ? To() : To(tocount); } -/** - * safe duration_cast between floating point durations - */ +/// Safe duration_cast between floating point durations template ::value), FMT_ENABLE_IF(std::is_floating_point::value)> @@ -329,6 +325,39 @@ inline auto localtime_s(...) -> null<> { return null<>(); } inline auto gmtime_r(...) -> null<> { return null<>(); } inline auto gmtime_s(...) -> null<> { return null<>(); } +// It is defined here and not in ostream.h because the latter has expensive +// includes. +template class formatbuf : public Streambuf { + private: + using char_type = typename Streambuf::char_type; + using streamsize = decltype(std::declval().sputn(nullptr, 0)); + using int_type = typename Streambuf::int_type; + using traits_type = typename Streambuf::traits_type; + + buffer& buffer_; + + public: + explicit formatbuf(buffer& buf) : buffer_(buf) {} + + protected: + // The put area is always empty. This makes the implementation simpler and has + // the advantage that the streambuf and the buffer are always in sync and + // sputc never writes into uninitialized memory. A disadvantage is that each + // call to sputc always results in a (virtual) call to overflow. There is no + // disadvantage here for sputn since this always results in a call to xsputn. + + auto overflow(int_type ch) -> int_type override { + if (!traits_type::eq_int_type(ch, traits_type::eof())) + buffer_.push_back(static_cast(ch)); + return ch; + } + + auto xsputn(const char_type* s, streamsize count) -> streamsize override { + buffer_.append(s, s + count); + return count; + } +}; + inline auto get_classic_locale() -> const std::locale& { static const auto& locale = std::locale::classic(); return locale; @@ -362,11 +391,12 @@ void write_codecvt(codecvt_result& out, string_view in_buf, template auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc) -> OutputIt { - if (detail::is_utf8() && loc != get_classic_locale()) { + if (detail::use_utf8() && loc != get_classic_locale()) { // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and // gcc-4. -#if FMT_MSC_VERSION != 0 || \ - (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI)) +#if FMT_MSC_VERSION != 0 || \ + (defined(__GLIBCXX__) && \ + (!defined(_GLIBCXX_USE_DUAL_ABI) || _GLIBCXX_USE_DUAL_ABI == 0)) // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5 // and newer. using code_unit = wchar_t; @@ -382,9 +412,9 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc) to_utf8>(); if (!u.convert({unit.buf, to_unsigned(unit.end - unit.buf)})) FMT_THROW(format_error("failed to format time")); - return copy_str(u.c_str(), u.c_str() + u.size(), out); + return copy(u.c_str(), u.c_str() + u.size(), out); } - return copy_str(in.data(), in.data() + in.size(), out); + return copy(in.data(), in.data() + in.size(), out); } template OutputIt { codecvt_result unit; write_codecvt(unit, sv, loc); - return copy_str(unit.buf, unit.end, out); + return copy(unit.buf, unit.end, out); } template std::tm { struct dispatcher { @@ -531,9 +561,9 @@ inline auto localtime(std::chrono::local_time time) -> std::tm { #endif /** - Converts given time since epoch as ``std::time_t`` value into calendar time, - expressed in Coordinated Universal Time (UTC). Unlike ``std::gmtime``, this - function is thread-safe on most platforms. + * Converts given time since epoch as `std::time_t` value into calendar time, + * expressed in Coordinated Universal Time (UTC). Unlike `std::gmtime`, this + * function is thread-safe on most platforms. */ inline auto gmtime(std::time_t time) -> std::tm { struct dispatcher { @@ -646,12 +676,10 @@ enum class numeric_system { // Glibc extensions for formatting numeric values. enum class pad_type { - unspecified, + // Pad a numeric result string with zeros (the default). + zero, // Do not pad a numeric result string. none, - // Pad a numeric result string with zeros even if the conversion specifier - // character uses space-padding by default. - zero, // Pad a numeric result string with spaces. space, }; @@ -659,7 +687,7 @@ enum class pad_type { template auto write_padding(OutputIt out, pad_type pad, int width) -> OutputIt { if (pad == pad_type::none) return out; - return std::fill_n(out, width, pad == pad_type::space ? ' ' : '0'); + return detail::fill_n(out, width, pad == pad_type::space ? ' ' : '0'); } template @@ -675,8 +703,8 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, if (begin == end || *begin == '}') return begin; if (*begin != '%') FMT_THROW(format_error("invalid format")); auto ptr = begin; - pad_type pad = pad_type::unspecified; while (ptr != end) { + pad_type pad = pad_type::zero; auto c = *ptr; if (c == '}') break; if (c != '%') { @@ -696,10 +724,6 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, pad = pad_type::none; ++ptr; break; - case '0': - pad = pad_type::zero; - ++ptr; - break; } if (ptr == end) FMT_THROW(format_error("invalid format")); c = *ptr++; @@ -759,22 +783,22 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, break; // Day of the year/month: case 'U': - handler.on_dec0_week_of_year(numeric_system::standard); + handler.on_dec0_week_of_year(numeric_system::standard, pad); break; case 'W': - handler.on_dec1_week_of_year(numeric_system::standard); + handler.on_dec1_week_of_year(numeric_system::standard, pad); break; case 'V': - handler.on_iso_week_of_year(numeric_system::standard); + handler.on_iso_week_of_year(numeric_system::standard, pad); break; case 'j': handler.on_day_of_year(); break; case 'd': - handler.on_day_of_month(numeric_system::standard); + handler.on_day_of_month(numeric_system::standard, pad); break; case 'e': - handler.on_day_of_month_space(numeric_system::standard); + handler.on_day_of_month(numeric_system::standard, pad_type::space); break; // Hour, minute, second: case 'H': @@ -871,19 +895,19 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, handler.on_dec_month(numeric_system::alternative); break; case 'U': - handler.on_dec0_week_of_year(numeric_system::alternative); + handler.on_dec0_week_of_year(numeric_system::alternative, pad); break; case 'W': - handler.on_dec1_week_of_year(numeric_system::alternative); + handler.on_dec1_week_of_year(numeric_system::alternative, pad); break; case 'V': - handler.on_iso_week_of_year(numeric_system::alternative); + handler.on_iso_week_of_year(numeric_system::alternative, pad); break; case 'd': - handler.on_day_of_month(numeric_system::alternative); + handler.on_day_of_month(numeric_system::alternative, pad); break; case 'e': - handler.on_day_of_month_space(numeric_system::alternative); + handler.on_day_of_month(numeric_system::alternative, pad_type::space); break; case 'w': handler.on_dec0_weekday(numeric_system::alternative); @@ -936,12 +960,19 @@ template struct null_chrono_spec_handler { FMT_CONSTEXPR void on_abbr_month() { unsupported(); } FMT_CONSTEXPR void on_full_month() { unsupported(); } FMT_CONSTEXPR void on_dec_month(numeric_system) { unsupported(); } - FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) { unsupported(); } - FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) { unsupported(); } - FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) { unsupported(); } + FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) { + unsupported(); + } + FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) { + unsupported(); + } + FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) { + unsupported(); + } FMT_CONSTEXPR void on_day_of_year() { unsupported(); } - FMT_CONSTEXPR void on_day_of_month(numeric_system) { unsupported(); } - FMT_CONSTEXPR void on_day_of_month_space(numeric_system) { unsupported(); } + FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) { + unsupported(); + } FMT_CONSTEXPR void on_24_hour(numeric_system) { unsupported(); } FMT_CONSTEXPR void on_12_hour(numeric_system) { unsupported(); } FMT_CONSTEXPR void on_minute(numeric_system) { unsupported(); } @@ -979,12 +1010,11 @@ struct tm_format_checker : null_chrono_spec_handler { FMT_CONSTEXPR void on_abbr_month() {} FMT_CONSTEXPR void on_full_month() {} FMT_CONSTEXPR void on_dec_month(numeric_system) {} - FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) {} - FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) {} - FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) {} + FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {} + FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {} + FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {} FMT_CONSTEXPR void on_day_of_year() {} - FMT_CONSTEXPR void on_day_of_month(numeric_system) {} - FMT_CONSTEXPR void on_day_of_month_space(numeric_system) {} + FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {} FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {} FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {} FMT_CONSTEXPR void on_minute(numeric_system, pad_type) {} @@ -1061,9 +1091,10 @@ inline auto to_nonnegative_int(T value, Int upper) -> Int { } template ::value)> inline auto to_nonnegative_int(T value, Int upper) -> Int { - if (value < 0 || value > static_cast(upper)) + auto int_value = static_cast(value); + if (int_value < 0 || value > static_cast(upper)) FMT_THROW(format_error("invalid value")); - return static_cast(value); + return int_value; } constexpr auto pow10(std::uint32_t n) -> long long { @@ -1115,22 +1146,27 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) { if (std::ratio_less::value) { *out++ = '.'; - out = std::fill_n(out, leading_zeroes, '0'); + out = detail::fill_n(out, leading_zeroes, '0'); out = format_decimal(out, n, num_digits).end; } - } else { + } else if (precision > 0) { *out++ = '.'; leading_zeroes = (std::min)(leading_zeroes, precision); - out = std::fill_n(out, leading_zeroes, '0'); int remaining = precision - leading_zeroes; - if (remaining != 0 && remaining < num_digits) { - n /= to_unsigned(detail::pow10(to_unsigned(num_digits - remaining))); - out = format_decimal(out, n, remaining).end; + out = detail::fill_n(out, leading_zeroes, '0'); + if (remaining < num_digits) { + int num_truncated_digits = num_digits - remaining; + n /= to_unsigned(detail::pow10(to_unsigned(num_truncated_digits))); + if (n) { + out = format_decimal(out, n, remaining).end; + } return; } - out = format_decimal(out, n, num_digits).end; - remaining -= num_digits; - out = std::fill_n(out, remaining, '0'); + if (n) { + out = format_decimal(out, n, num_digits).end; + remaining -= num_digits; + } + out = detail::fill_n(out, remaining, '0'); } } @@ -1281,7 +1317,8 @@ class tm_writer { } uint32_or_64_or_128_t n = to_unsigned(year); const int num_digits = count_digits(n); - if (width > num_digits) out_ = std::fill_n(out_, width - num_digits, '0'); + if (width > num_digits) + out_ = detail::fill_n(out_, width - num_digits, '0'); out_ = format_decimal(out_, n, num_digits).end; } void write_year(long long year) { @@ -1364,7 +1401,7 @@ class tm_writer { auto out() const -> OutputIt { return out_; } FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) { - out_ = copy_str(begin, end, out_); + out_ = copy(begin, end, out_); } void on_abbr_weekday() { @@ -1411,7 +1448,7 @@ class tm_writer { *out_++ = ' '; on_abbr_month(); *out_++ = ' '; - on_day_of_month_space(numeric_system::standard); + on_day_of_month(numeric_system::standard, pad_type::space); *out_++ = ' '; on_iso_time(); *out_++ = ' '; @@ -1437,7 +1474,7 @@ class tm_writer { write_digit2_separated(buf, to_unsigned(tm_mon() + 1), to_unsigned(tm_mday()), to_unsigned(split_year_lower(tm_year())), '/'); - out_ = copy_str(std::begin(buf), std::end(buf), out_); + out_ = copy(std::begin(buf), std::end(buf), out_); } void on_iso_date() { auto year = tm_year(); @@ -1453,7 +1490,7 @@ class tm_writer { write_digit2_separated(buf + 2, static_cast(year % 100), to_unsigned(tm_mon() + 1), to_unsigned(tm_mday()), '-'); - out_ = copy_str(std::begin(buf) + offset, std::end(buf), out_); + out_ = copy(std::begin(buf) + offset, std::end(buf), out_); } void on_utc_offset(numeric_system ns) { format_utc_offset_impl(tm_, ns); } @@ -1498,24 +1535,26 @@ class tm_writer { format_localized('m', 'O'); } - void on_dec0_week_of_year(numeric_system ns) { + void on_dec0_week_of_year(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) - return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week); + return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week, + pad); format_localized('U', 'O'); } - void on_dec1_week_of_year(numeric_system ns) { + void on_dec1_week_of_year(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) { auto wday = tm_wday(); write2((tm_yday() + days_per_week - (wday == 0 ? (days_per_week - 1) : (wday - 1))) / - days_per_week); + days_per_week, + pad); } else { format_localized('W', 'O'); } } - void on_iso_week_of_year(numeric_system ns) { + void on_iso_week_of_year(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) - return write2(tm_iso_week_of_year()); + return write2(tm_iso_week_of_year(), pad); format_localized('V', 'O'); } @@ -1529,20 +1568,11 @@ class tm_writer { write1(yday / 100); write2(yday % 100); } - void on_day_of_month(numeric_system ns) { - if (is_classic_ || ns == numeric_system::standard) return write2(tm_mday()); + void on_day_of_month(numeric_system ns, pad_type pad) { + if (is_classic_ || ns == numeric_system::standard) + return write2(tm_mday(), pad); format_localized('d', 'O'); } - void on_day_of_month_space(numeric_system ns) { - if (is_classic_ || ns == numeric_system::standard) { - auto mday = to_unsigned(tm_mday()) % 100; - const char* d2 = digits2(mday); - *out_++ = mday < 10 ? ' ' : d2[0]; - *out_++ = d2[1]; - } else { - format_localized('e', 'O'); - } - } void on_24_hour(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) @@ -1586,7 +1616,7 @@ class tm_writer { char buf[8]; write_digit2_separated(buf, to_unsigned(tm_hour12()), to_unsigned(tm_min()), to_unsigned(tm_sec()), ':'); - out_ = copy_str(std::begin(buf), std::end(buf), out_); + out_ = copy(std::begin(buf), std::end(buf), out_); *out_++ = ' '; on_am_pm(); } else { @@ -1601,7 +1631,7 @@ class tm_writer { void on_iso_time() { on_24_hour_time(); *out_++ = ':'; - on_second(numeric_system::standard, pad_type::unspecified); + on_second(numeric_system::standard, pad_type::zero); } void on_am_pm() { @@ -1700,10 +1730,10 @@ auto format_duration_value(OutputIt out, Rep val, int) -> OutputIt { template ::value)> auto format_duration_value(OutputIt out, Rep val, int precision) -> OutputIt { - auto specs = format_specs(); + auto specs = format_specs(); specs.precision = precision; - specs.type = precision >= 0 ? presentation_type::fixed_lower - : presentation_type::general_lower; + specs.type = + precision >= 0 ? presentation_type::fixed : presentation_type::general; return write(out, val, specs); } @@ -1744,8 +1774,10 @@ class get_locale { public: get_locale(bool localized, locale_ref loc) : has_locale_(localized) { +#ifndef FMT_STATIC_THOUSANDS_SEPARATOR if (localized) ::new (&locale_) std::locale(loc.template get()); +#endif } ~get_locale() { if (has_locale_) locale_.~locale(); @@ -1840,7 +1872,7 @@ struct chrono_formatter { } } - void write(Rep value, int width, pad_type pad = pad_type::unspecified) { + void write(Rep value, int width, pad_type pad = pad_type::zero) { write_sign(); if (isnan(value)) return write_nan(); uint32_or_64_or_128_t n = @@ -1890,11 +1922,10 @@ struct chrono_formatter { void on_iso_week_based_year() {} void on_iso_week_based_short_year() {} void on_dec_month(numeric_system) {} - void on_dec0_week_of_year(numeric_system) {} - void on_dec1_week_of_year(numeric_system) {} - void on_iso_week_of_year(numeric_system) {} - void on_day_of_month(numeric_system) {} - void on_day_of_month_space(numeric_system) {} + void on_dec0_week_of_year(numeric_system, pad_type) {} + void on_dec1_week_of_year(numeric_system, pad_type) {} + void on_iso_week_of_year(numeric_system, pad_type) {} + void on_day_of_month(numeric_system, pad_type) {} void on_day_of_year() { if (handle_nan_inf()) return; @@ -1974,7 +2005,7 @@ struct chrono_formatter { on_24_hour_time(); *out++ = ':'; if (handle_nan_inf()) return; - on_second(numeric_system::standard, pad_type::unspecified); + on_second(numeric_system::standard, pad_type::zero); } void on_am_pm() { @@ -1997,53 +2028,215 @@ struct chrono_formatter { #if defined(__cpp_lib_chrono) && __cpp_lib_chrono >= 201907 using weekday = std::chrono::weekday; +using day = std::chrono::day; +using month = std::chrono::month; +using year = std::chrono::year; +using year_month_day = std::chrono::year_month_day; #else // A fallback version of weekday. class weekday { private: - unsigned char value; + unsigned char value_; public: weekday() = default; - explicit constexpr weekday(unsigned wd) noexcept - : value(static_cast(wd != 7 ? wd : 0)) {} - constexpr auto c_encoding() const noexcept -> unsigned { return value; } + constexpr explicit weekday(unsigned wd) noexcept + : value_(static_cast(wd != 7 ? wd : 0)) {} + constexpr auto c_encoding() const noexcept -> unsigned { return value_; } }; -class year_month_day {}; +class day { + private: + unsigned char value_; + + public: + day() = default; + constexpr explicit day(unsigned d) noexcept + : value_(static_cast(d)) {} + constexpr explicit operator unsigned() const noexcept { return value_; } +}; + +class month { + private: + unsigned char value_; + + public: + month() = default; + constexpr explicit month(unsigned m) noexcept + : value_(static_cast(m)) {} + constexpr explicit operator unsigned() const noexcept { return value_; } +}; + +class year { + private: + int value_; + + public: + year() = default; + constexpr explicit year(int y) noexcept : value_(y) {} + constexpr explicit operator int() const noexcept { return value_; } +}; + +class year_month_day { + private: + fmt::year year_; + fmt::month month_; + fmt::day day_; + + public: + year_month_day() = default; + constexpr year_month_day(const year& y, const month& m, const day& d) noexcept + : year_(y), month_(m), day_(d) {} + constexpr auto year() const noexcept -> fmt::year { return year_; } + constexpr auto month() const noexcept -> fmt::month { return month_; } + constexpr auto day() const noexcept -> fmt::day { return day_; } +}; #endif -// A rudimentary weekday formatter. -template struct formatter { +template +struct formatter : private formatter { private: - bool localized = false; + bool localized_ = false; + bool use_tm_formatter_ = false; public: FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) -> decltype(ctx.begin()) { - auto begin = ctx.begin(), end = ctx.end(); - if (begin != end && *begin == 'L') { - ++begin; - localized = true; + auto it = ctx.begin(), end = ctx.end(); + if (it != end && *it == 'L') { + ++it; + localized_ = true; + return it; } - return begin; + use_tm_formatter_ = it != end && *it != '}'; + return use_tm_formatter_ ? formatter::parse(ctx) : it; } template auto format(weekday wd, FormatContext& ctx) const -> decltype(ctx.out()) { auto time = std::tm(); time.tm_wday = static_cast(wd.c_encoding()); - detail::get_locale loc(localized, ctx.locale()); + if (use_tm_formatter_) return formatter::format(time, ctx); + detail::get_locale loc(localized_, ctx.locale()); auto w = detail::tm_writer(loc, ctx.out(), time); w.on_abbr_weekday(); return w.out(); } }; +template +struct formatter : private formatter { + private: + bool use_tm_formatter_ = false; + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto it = ctx.begin(), end = ctx.end(); + use_tm_formatter_ = it != end && *it != '}'; + return use_tm_formatter_ ? formatter::parse(ctx) : it; + } + + template + auto format(day d, FormatContext& ctx) const -> decltype(ctx.out()) { + auto time = std::tm(); + time.tm_mday = static_cast(static_cast(d)); + if (use_tm_formatter_) return formatter::format(time, ctx); + detail::get_locale loc(false, ctx.locale()); + auto w = detail::tm_writer(loc, ctx.out(), time); + w.on_day_of_month(detail::numeric_system::standard, detail::pad_type::zero); + return w.out(); + } +}; + +template +struct formatter : private formatter { + private: + bool localized_ = false; + bool use_tm_formatter_ = false; + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto it = ctx.begin(), end = ctx.end(); + if (it != end && *it == 'L') { + ++it; + localized_ = true; + return it; + } + use_tm_formatter_ = it != end && *it != '}'; + return use_tm_formatter_ ? formatter::parse(ctx) : it; + } + + template + auto format(month m, FormatContext& ctx) const -> decltype(ctx.out()) { + auto time = std::tm(); + time.tm_mon = static_cast(static_cast(m)) - 1; + if (use_tm_formatter_) return formatter::format(time, ctx); + detail::get_locale loc(localized_, ctx.locale()); + auto w = detail::tm_writer(loc, ctx.out(), time); + w.on_abbr_month(); + return w.out(); + } +}; + +template +struct formatter : private formatter { + private: + bool use_tm_formatter_ = false; + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto it = ctx.begin(), end = ctx.end(); + use_tm_formatter_ = it != end && *it != '}'; + return use_tm_formatter_ ? formatter::parse(ctx) : it; + } + + template + auto format(year y, FormatContext& ctx) const -> decltype(ctx.out()) { + auto time = std::tm(); + time.tm_year = static_cast(y) - 1900; + if (use_tm_formatter_) return formatter::format(time, ctx); + detail::get_locale loc(false, ctx.locale()); + auto w = detail::tm_writer(loc, ctx.out(), time); + w.on_year(detail::numeric_system::standard); + return w.out(); + } +}; + +template +struct formatter : private formatter { + private: + bool use_tm_formatter_ = false; + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto it = ctx.begin(), end = ctx.end(); + use_tm_formatter_ = it != end && *it != '}'; + return use_tm_formatter_ ? formatter::parse(ctx) : it; + } + + template + auto format(year_month_day val, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto time = std::tm(); + time.tm_year = static_cast(val.year()) - 1900; + time.tm_mon = static_cast(static_cast(val.month())) - 1; + time.tm_mday = static_cast(static_cast(val.day())); + if (use_tm_formatter_) return formatter::format(time, ctx); + detail::get_locale loc(true, ctx.locale()); + auto w = detail::tm_writer(loc, ctx.out(), time); + w.on_iso_date(); + return w.out(); + } +}; + template struct formatter, Char> { private: - format_specs specs_; + format_specs specs_; detail::arg_ref width_ref_; detail::arg_ref precision_ref_; bool localized_ = false; @@ -2117,27 +2310,26 @@ struct formatter, template auto format(std::chrono::time_point val, FormatContext& ctx) const -> decltype(ctx.out()) { + std::tm tm = gmtime(val); using period = typename Duration::period; if (detail::const_check( - period::num != 1 || period::den != 1 || - std::is_floating_point::value)) { - const auto epoch = val.time_since_epoch(); - auto subsecs = detail::fmt_duration_cast( - epoch - detail::fmt_duration_cast(epoch)); - - if (subsecs.count() < 0) { - auto second = - detail::fmt_duration_cast(std::chrono::seconds(1)); - if (epoch.count() < ((Duration::min)() + second).count()) - FMT_THROW(format_error("duration is too small")); - subsecs += second; - val -= second; - } - - return formatter::do_format(gmtime(val), ctx, &subsecs); + period::num == 1 && period::den == 1 && + !std::is_floating_point::value)) { + return formatter::format(tm, ctx); } - - return formatter::format(gmtime(val), ctx); + Duration epoch = val.time_since_epoch(); + Duration subsecs = detail::fmt_duration_cast( + epoch - detail::fmt_duration_cast(epoch)); + if (subsecs.count() < 0) { + auto second = + detail::fmt_duration_cast(std::chrono::seconds(1)); + if (tm.tm_sec != 0) + --tm.tm_sec; + else + tm = gmtime(val - second); + subsecs += detail::fmt_duration_cast(std::chrono::seconds(1)); + } + return formatter::do_format(tm, ctx, &subsecs); } }; @@ -2185,7 +2377,7 @@ struct formatter, template struct formatter { private: - format_specs specs_; + format_specs specs_; detail::arg_ref width_ref_; protected: diff --git a/src/fmt/color.h b/src/fmt/color.h index 464519e582..f0e9dd94ef 100644 --- a/src/fmt/color.h +++ b/src/fmt/color.h @@ -227,7 +227,7 @@ struct color_type { }; } // namespace detail -/** A text style consisting of foreground and background colors and emphasis. */ +/// A text style consisting of foreground and background colors and emphasis. class text_style { public: FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept @@ -239,7 +239,7 @@ class text_style { foreground_color = rhs.foreground_color; } else if (rhs.set_foreground_color) { if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb) - FMT_THROW(format_error("can't OR a terminal color")); + report_error("can't OR a terminal color"); foreground_color.value.rgb_color |= rhs.foreground_color.value.rgb_color; } @@ -248,7 +248,7 @@ class text_style { background_color = rhs.background_color; } else if (rhs.set_background_color) { if (!background_color.is_rgb || !rhs.background_color.is_rgb) - FMT_THROW(format_error("can't OR a terminal color")); + report_error("can't OR a terminal color"); background_color.value.rgb_color |= rhs.background_color.value.rgb_color; } @@ -310,13 +310,13 @@ class text_style { emphasis ems; }; -/** Creates a text style from the foreground (text) color. */ +/// Creates a text style from the foreground (text) color. FMT_CONSTEXPR inline auto fg(detail::color_type foreground) noexcept -> text_style { return text_style(true, foreground); } -/** Creates a text style from the background color. */ +/// Creates a text style from the background color. FMT_CONSTEXPR inline auto bg(detail::color_type background) noexcept -> text_style { return text_style(false, background); @@ -391,7 +391,7 @@ template struct ansi_color_escape { FMT_CONSTEXPR auto begin() const noexcept -> const Char* { return buffer; } FMT_CONSTEXPR20 auto end() const noexcept -> const Char* { - return buffer + std::char_traits::length(buffer); + return buffer + basic_string_view(buffer).size(); } private: @@ -441,9 +441,9 @@ template struct styled_arg : detail::view { }; template -void vformat_to(buffer& buf, const text_style& ts, - basic_string_view format_str, - basic_format_args>> args) { +void vformat_to( + buffer& buf, const text_style& ts, basic_string_view format_str, + basic_format_args>> args) { bool has_style = false; if (ts.has_emphasis()) { has_style = true; @@ -466,121 +466,92 @@ void vformat_to(buffer& buf, const text_style& ts, } // namespace detail -inline void vprint(std::FILE* f, const text_style& ts, string_view fmt, +inline void vprint(FILE* f, const text_style& ts, string_view fmt, format_args args) { - // Legacy wide streams are not supported. auto buf = memory_buffer(); detail::vformat_to(buf, ts, fmt, args); - if (detail::is_utf8()) { - detail::print(f, string_view(buf.begin(), buf.size())); - return; - } - buf.push_back('\0'); - int result = std::fputs(buf.data(), f); - if (result < 0) - FMT_THROW(system_error(errno, FMT_STRING("cannot write to file"))); + print(f, FMT_STRING("{}"), string_view(buf.begin(), buf.size())); } /** - \rst - Formats a string and prints it to the specified file stream using ANSI - escape sequences to specify text formatting. - - **Example**:: - - fmt::print(fmt::emphasis::bold | fg(fmt::color::red), - "Elapsed time: {0:.2f} seconds", 1.23); - \endrst + * Formats a string and prints it to the specified file stream using ANSI + * escape sequences to specify text formatting. + * + * **Example**: + * + * fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + * "Elapsed time: {0:.2f} seconds", 1.23); */ -template ::value)> -void print(std::FILE* f, const text_style& ts, const S& format_str, - const Args&... args) { - vprint(f, ts, format_str, - fmt::make_format_args>>(args...)); +template +void print(FILE* f, const text_style& ts, format_string fmt, + T&&... args) { + vprint(f, ts, fmt, fmt::make_format_args(args...)); } /** - \rst - Formats a string and prints it to stdout using ANSI escape sequences to - specify text formatting. - - **Example**:: - - fmt::print(fmt::emphasis::bold | fg(fmt::color::red), - "Elapsed time: {0:.2f} seconds", 1.23); - \endrst + * Formats a string and prints it to stdout using ANSI escape sequences to + * specify text formatting. + * + * **Example**: + * + * fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + * "Elapsed time: {0:.2f} seconds", 1.23); */ -template ::value)> -void print(const text_style& ts, const S& format_str, const Args&... args) { - return print(stdout, ts, format_str, args...); +template +void print(const text_style& ts, format_string fmt, T&&... args) { + return print(stdout, ts, fmt, std::forward(args)...); } -template > -inline auto vformat( - const text_style& ts, const S& format_str, - basic_format_args>> args) - -> std::basic_string { - basic_memory_buffer buf; - detail::vformat_to(buf, ts, detail::to_string_view(format_str), args); +inline auto vformat(const text_style& ts, string_view fmt, format_args args) + -> std::string { + auto buf = memory_buffer(); + detail::vformat_to(buf, ts, fmt, args); return fmt::to_string(buf); } /** - \rst - Formats arguments and returns the result as a string using ANSI - escape sequences to specify text formatting. - - **Example**:: - - #include - std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red), - "The answer is {}", 42); - \endrst -*/ -template > -inline auto format(const text_style& ts, const S& format_str, - const Args&... args) -> std::basic_string { - return fmt::vformat(ts, detail::to_string_view(format_str), - fmt::make_format_args>(args...)); + * Formats arguments and returns the result as a string using ANSI escape + * sequences to specify text formatting. + * + * **Example**: + * + * ``` + * #include + * std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red), + * "The answer is {}", 42); + * ``` + */ +template +inline auto format(const text_style& ts, format_string fmt, T&&... args) + -> std::string { + return fmt::vformat(ts, fmt, fmt::make_format_args(args...)); } -/** - Formats a string with the given text_style and writes the output to ``out``. - */ -template ::value)> -auto vformat_to(OutputIt out, const text_style& ts, - basic_string_view format_str, - basic_format_args>> args) - -> OutputIt { - auto&& buf = detail::get_buffer(out); - detail::vformat_to(buf, ts, format_str, args); +/// Formats a string with the given text_style and writes the output to `out`. +template ::value)> +auto vformat_to(OutputIt out, const text_style& ts, string_view fmt, + format_args args) -> OutputIt { + auto&& buf = detail::get_buffer(out); + detail::vformat_to(buf, ts, fmt, args); return detail::get_iterator(buf, out); } /** - \rst - Formats arguments with the given text_style, writes the result to the output - iterator ``out`` and returns the iterator past the end of the output range. - - **Example**:: - - std::vector out; - fmt::format_to(std::back_inserter(out), - fmt::emphasis::bold | fg(fmt::color::red), "{}", 42); - \endrst -*/ -template < - typename OutputIt, typename S, typename... Args, - bool enable = detail::is_output_iterator>::value && - detail::is_string::value> -inline auto format_to(OutputIt out, const text_style& ts, const S& format_str, - Args&&... args) -> - typename std::enable_if::type { - return vformat_to(out, ts, detail::to_string_view(format_str), - fmt::make_format_args>>(args...)); + * Formats arguments with the given text style, writes the result to the output + * iterator `out` and returns the iterator past the end of the output range. + * + * **Example**: + * + * std::vector out; + * fmt::format_to(std::back_inserter(out), + * fmt::emphasis::bold | fg(fmt::color::red), "{}", 42); + */ +template ::value)> +inline auto format_to(OutputIt out, const text_style& ts, + format_string fmt, T&&... args) -> OutputIt { + return vformat_to(out, ts, fmt, fmt::make_format_args(args...)); } template @@ -620,16 +591,14 @@ struct formatter, Char> : formatter { }; /** - \rst - Returns an argument that will be formatted using ANSI escape sequences, - to be used in a formatting function. - - **Example**:: - - fmt::print("Elapsed time: {0:.2f} seconds", - fmt::styled(1.23, fmt::fg(fmt::color::green) | - fmt::bg(fmt::color::blue))); - \endrst + * Returns an argument that will be formatted using ANSI escape sequences, + * to be used in a formatting function. + * + * **Example**: + * + * fmt::print("Elapsed time: {0:.2f} seconds", + * fmt::styled(1.23, fmt::fg(fmt::color::green) | + * fmt::bg(fmt::color::blue))); */ template FMT_CONSTEXPR auto styled(const T& value, text_style ts) diff --git a/src/fmt/compile.h b/src/fmt/compile.h index 71fa69c67e..b2afc2c309 100644 --- a/src/fmt/compile.h +++ b/src/fmt/compile.h @@ -8,39 +8,41 @@ #ifndef FMT_COMPILE_H_ #define FMT_COMPILE_H_ +#ifndef FMT_MODULE +# include // std::back_inserter +#endif + #include "format.h" FMT_BEGIN_NAMESPACE -namespace detail { - -template -FMT_CONSTEXPR inline auto copy_str(InputIt begin, InputIt end, - counting_iterator it) -> counting_iterator { - return it + (end - begin); -} // A compile-time string which is compiled into fast formatting code. -class compiled_string {}; +FMT_EXPORT class compiled_string {}; + +namespace detail { + +template +FMT_CONSTEXPR inline auto copy(InputIt begin, InputIt end, counting_iterator it) + -> counting_iterator { + return it + (end - begin); +} template struct is_compiled_string : std::is_base_of {}; /** - \rst - Converts a string literal *s* into a format string that will be parsed at - compile time and converted into efficient formatting code. Requires C++17 - ``constexpr if`` compiler support. - - **Example**:: - - // Converts 42 into std::string using the most efficient method and no - // runtime format string processing. - std::string s = fmt::format(FMT_COMPILE("{}"), 42); - \endrst + * Converts a string literal `s` into a format string that will be parsed at + * compile time and converted into efficient formatting code. Requires C++17 + * `constexpr if` compiler support. + * + * **Example**: + * + * // Converts 42 into std::string using the most efficient method and no + * // runtime format string processing. + * std::string s = fmt::format(FMT_COMPILE("{}"), 42); */ #if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) -# define FMT_COMPILE(s) \ - FMT_STRING_IMPL(s, fmt::detail::compiled_string, explicit) +# define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string, explicit) #else # define FMT_COMPILE(s) FMT_STRING(s) #endif @@ -61,8 +63,7 @@ auto first(const T& value, const Tail&...) -> const T& { return value; } -// LAMMPS customization: only use 'if constexpr' with C++17 -#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) && (FMT_CPLUSPLUS >= 201703L) +#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) template struct type_list {}; // Returns a reference to the argument at index N from [first, rest...]. @@ -145,9 +146,9 @@ template struct field { template constexpr OutputIt format(OutputIt out, const Args&... args) const { const T& arg = get_arg_checked(args...); - if constexpr (std::is_convertible_v>) { + if constexpr (std::is_convertible>::value) { auto s = basic_string_view(arg); - return copy_str(s.begin(), s.end(), out); + return copy(s.begin(), s.end(), out); } return write(out, arg); } @@ -237,13 +238,12 @@ constexpr size_t parse_text(basic_string_view str, size_t pos) { } template -constexpr auto compile_format_string(S format_str); +constexpr auto compile_format_string(S fmt); template -constexpr auto parse_tail(T head, S format_str) { - if constexpr (POS != - basic_string_view(format_str).size()) { - constexpr auto tail = compile_format_string(format_str); +constexpr auto parse_tail(T head, S fmt) { + if constexpr (POS != basic_string_view(fmt).size()) { + constexpr auto tail = compile_format_string(fmt); if constexpr (std::is_same, unknown_format>()) return tail; @@ -314,14 +314,13 @@ struct field_type::value>> { template -constexpr auto parse_replacement_field_then_tail(S format_str) { +constexpr auto parse_replacement_field_then_tail(S fmt) { using char_type = typename S::char_type; - constexpr auto str = basic_string_view(format_str); + constexpr auto str = basic_string_view(fmt); constexpr char_type c = END_POS != str.size() ? str[END_POS] : char_type(); if constexpr (c == '}') { return parse_tail( - field::type, ARG_INDEX>(), - format_str); + field::type, ARG_INDEX>(), fmt); } else if constexpr (c != ':') { FMT_THROW(format_error("expected ':'")); } else { @@ -334,7 +333,7 @@ constexpr auto parse_replacement_field_then_tail(S format_str) { return parse_tail( spec_field::type, ARG_INDEX>{ result.fmt}, - format_str); + fmt); } } } @@ -342,22 +341,21 @@ constexpr auto parse_replacement_field_then_tail(S format_str) { // Compiles a non-empty format string and returns the compiled representation // or unknown_format() on unrecognized input. template -constexpr auto compile_format_string(S format_str) { +constexpr auto compile_format_string(S fmt) { using char_type = typename S::char_type; - constexpr auto str = basic_string_view(format_str); + constexpr auto str = basic_string_view(fmt); if constexpr (str[POS] == '{') { if constexpr (POS + 1 == str.size()) FMT_THROW(format_error("unmatched '{' in format string")); if constexpr (str[POS + 1] == '{') { - return parse_tail(make_text(str, POS, 1), format_str); + return parse_tail(make_text(str, POS, 1), fmt); } else if constexpr (str[POS + 1] == '}' || str[POS + 1] == ':') { static_assert(ID != manual_indexing_id, "cannot switch from manual to automatic argument indexing"); constexpr auto next_id = ID != manual_indexing_id ? ID + 1 : manual_indexing_id; return parse_replacement_field_then_tail, Args, - POS + 1, ID, next_id>( - format_str); + POS + 1, ID, next_id>(fmt); } else { constexpr auto arg_id_result = parse_arg_id(str.data() + POS + 1, str.data() + str.size()); @@ -373,7 +371,7 @@ constexpr auto compile_format_string(S format_str) { return parse_replacement_field_then_tail, Args, arg_id_end_pos, arg_index, manual_indexing_id>( - format_str); + fmt); } else if constexpr (arg_id_result.arg_id.kind == arg_id_kind::name) { constexpr auto arg_index = get_arg_index_by_name(arg_id_result.arg_id.val.name, Args{}); @@ -382,11 +380,11 @@ constexpr auto compile_format_string(S format_str) { ID != manual_indexing_id ? ID + 1 : manual_indexing_id; return parse_replacement_field_then_tail< decltype(get_type::value), Args, arg_id_end_pos, - arg_index, next_id>(format_str); + arg_index, next_id>(fmt); } else if constexpr (c == '}') { return parse_tail( runtime_named_field{arg_id_result.arg_id.val.name}, - format_str); + fmt); } else if constexpr (c == ':') { return unknown_format(); // no type info for specs parsing } @@ -395,29 +393,26 @@ constexpr auto compile_format_string(S format_str) { } else if constexpr (str[POS] == '}') { if constexpr (POS + 1 == str.size()) FMT_THROW(format_error("unmatched '}' in format string")); - return parse_tail(make_text(str, POS, 1), format_str); + return parse_tail(make_text(str, POS, 1), fmt); } else { constexpr auto end = parse_text(str, POS + 1); if constexpr (end - POS > 1) { - return parse_tail(make_text(str, POS, end - POS), - format_str); + return parse_tail(make_text(str, POS, end - POS), fmt); } else { - return parse_tail(code_unit{str[POS]}, - format_str); + return parse_tail(code_unit{str[POS]}, fmt); } } } template ::value)> -constexpr auto compile(S format_str) { - constexpr auto str = basic_string_view(format_str); +constexpr auto compile(S fmt) { + constexpr auto str = basic_string_view(fmt); if constexpr (str.size() == 0) { return detail::make_text(str, 0, 0); } else { constexpr auto result = - detail::compile_format_string, 0, 0>( - format_str); + detail::compile_format_string, 0, 0>(fmt); return result; } } @@ -489,35 +484,33 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) { template ::value)> -auto format_to_n(OutputIt out, size_t n, const S& format_str, Args&&... args) +auto format_to_n(OutputIt out, size_t n, const S& fmt, Args&&... args) -> format_to_n_result { using traits = detail::fixed_buffer_traits; auto buf = detail::iterator_buffer(out, n); - fmt::format_to(std::back_inserter(buf), format_str, - std::forward(args)...); + fmt::format_to(std::back_inserter(buf), fmt, std::forward(args)...); return {buf.out(), buf.count()}; } template ::value)> -FMT_CONSTEXPR20 auto formatted_size(const S& format_str, const Args&... args) +FMT_CONSTEXPR20 auto formatted_size(const S& fmt, const Args&... args) -> size_t { - return fmt::format_to(detail::counting_iterator(), format_str, args...) - .count(); + return fmt::format_to(detail::counting_iterator(), fmt, args...).count(); } template ::value)> -void print(std::FILE* f, const S& format_str, const Args&... args) { +void print(std::FILE* f, const S& fmt, const Args&... args) { memory_buffer buffer; - fmt::format_to(std::back_inserter(buffer), format_str, args...); + fmt::format_to(std::back_inserter(buffer), fmt, args...); detail::print(f, {buffer.data(), buffer.size()}); } template ::value)> -void print(const S& format_str, const Args&... args) { - print(stdout, format_str, args...); +void print(const S& fmt, const Args&... args) { + print(stdout, fmt, args...); } #if FMT_USE_NONTYPE_TEMPLATE_ARGS diff --git a/src/fmt/core.h b/src/fmt/core.h index 6a53b8c52c..8ca735f0c0 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -1,2963 +1,5 @@ -// Formatting library for C++ - the core API for char/UTF-8 -// -// Copyright (c) 2012 - present, Victor Zverovich -// All rights reserved. -// -// For the license information refer to format.h. +// This file is only provided for compatibility and may be removed in future +// versions. Use fmt/base.h if you don't need fmt::format and fmt/format.h +// otherwise. -#ifndef FMT_CORE_H_ -#define FMT_CORE_H_ - -#include // std::byte -#include // std::FILE -#include // std::strlen -#include // CHAR_BIT -#include // std::string -#include // std::enable_if - -// The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 100200 - -#if defined(__clang__) && !defined(__ibmxl__) -# define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) -#else -# define FMT_CLANG_VERSION 0 -#endif - -#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER) && \ - !defined(__NVCOMPILER) -# define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__) -#else -# define FMT_GCC_VERSION 0 -#endif - -#ifndef FMT_GCC_PRAGMA -// Workaround _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884. -# if FMT_GCC_VERSION >= 504 -# define FMT_GCC_PRAGMA(arg) _Pragma(arg) -# else -# define FMT_GCC_PRAGMA(arg) -# endif -#endif - -#ifdef __ICL -# define FMT_ICC_VERSION __ICL -#elif defined(__INTEL_COMPILER) -# define FMT_ICC_VERSION __INTEL_COMPILER -#else -# define FMT_ICC_VERSION 0 -#endif - -#ifdef _MSC_VER -# define FMT_MSC_VERSION _MSC_VER -# define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__)) -#else -# define FMT_MSC_VERSION 0 -# define FMT_MSC_WARNING(...) -#endif - -#ifdef _GLIBCXX_RELEASE -# define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE -#else -# define FMT_GLIBCXX_RELEASE 0 -#endif - -#ifdef _MSVC_LANG -# define FMT_CPLUSPLUS _MSVC_LANG -#else -# define FMT_CPLUSPLUS __cplusplus -#endif - -#ifdef __has_feature -# define FMT_HAS_FEATURE(x) __has_feature(x) -#else -# define FMT_HAS_FEATURE(x) 0 -#endif - -#if defined(__has_include) || FMT_ICC_VERSION >= 1600 || FMT_MSC_VERSION > 1900 -# define FMT_HAS_INCLUDE(x) __has_include(x) -#else -# define FMT_HAS_INCLUDE(x) 0 -#endif - -#ifdef __has_cpp_attribute -# define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x) -#else -# define FMT_HAS_CPP_ATTRIBUTE(x) 0 -#endif - -#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \ - (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute)) - -#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \ - (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute)) - -#ifndef FMT_DEPRECATED -# if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900 -# define FMT_DEPRECATED [[deprecated]] -# else -# if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__) -# define FMT_DEPRECATED __attribute__((deprecated)) -# elif FMT_MSC_VERSION -# define FMT_DEPRECATED __declspec(deprecated) -# else -# define FMT_DEPRECATED /* deprecated */ -# endif -# endif -#endif - -// Check if relaxed C++14 constexpr is supported. -// GCC doesn't allow throw in constexpr until version 6 (bug 67371). -#ifndef FMT_USE_CONSTEXPR -# if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \ - (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) && \ - !FMT_ICC_VERSION && (!defined(__NVCC__) || FMT_CPLUSPLUS >= 202002L) -# define FMT_USE_CONSTEXPR 1 -# else -# define FMT_USE_CONSTEXPR 0 -# endif -#endif -#if FMT_USE_CONSTEXPR -# define FMT_CONSTEXPR constexpr -#else -# define FMT_CONSTEXPR -#endif - -#if (FMT_CPLUSPLUS >= 202002L || \ - (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)) && \ - ((!FMT_GLIBCXX_RELEASE || FMT_GLIBCXX_RELEASE >= 10) && \ - (!defined(_LIBCPP_VERSION) || _LIBCPP_VERSION >= 10000) && \ - (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1928)) && \ - defined(__cpp_lib_is_constant_evaluated) -# define FMT_CONSTEXPR20 constexpr -#else -# define FMT_CONSTEXPR20 -#endif - -// Check if exceptions are disabled. -#ifndef FMT_EXCEPTIONS -# if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \ - (FMT_MSC_VERSION && !_HAS_EXCEPTIONS) -# define FMT_EXCEPTIONS 0 -# else -# define FMT_EXCEPTIONS 1 -# endif -#endif - -// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings. -#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \ - !defined(__NVCC__) -# define FMT_NORETURN [[noreturn]] -#else -# define FMT_NORETURN -#endif - -#ifndef FMT_NODISCARD -# if FMT_HAS_CPP17_ATTRIBUTE(nodiscard) -# define FMT_NODISCARD [[nodiscard]] -# else -# define FMT_NODISCARD -# endif -#endif - -#ifndef FMT_INLINE -# if FMT_GCC_VERSION || FMT_CLANG_VERSION -# define FMT_INLINE inline __attribute__((always_inline)) -# else -# define FMT_INLINE inline -# endif -#endif - -#ifdef _MSC_VER -# define FMT_UNCHECKED_ITERATOR(It) \ - using _Unchecked_type = It // Mark iterator as checked. -#else -# define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It -#endif - -// LAMMPS customization -// use 'v10_lmp' namespace instead of 'v10' so that our -// bundled copy does not collide with linking other code -// using system wide installations which may be using -// a different version. - -#ifndef FMT_BEGIN_NAMESPACE -# define FMT_BEGIN_NAMESPACE \ - namespace fmt { \ - inline namespace v10_lmp { -# define FMT_END_NAMESPACE \ - } \ - } -#endif - -#ifndef FMT_EXPORT -# define FMT_EXPORT -# define FMT_BEGIN_EXPORT -# define FMT_END_EXPORT -#endif - -#if FMT_GCC_VERSION || FMT_CLANG_VERSION -# define FMT_VISIBILITY(value) __attribute__((visibility(value))) -#else -# define FMT_VISIBILITY(value) -#endif - -#if !defined(FMT_HEADER_ONLY) && defined(_WIN32) -# if defined(FMT_LIB_EXPORT) -# define FMT_API __declspec(dllexport) -# elif defined(FMT_SHARED) -# define FMT_API __declspec(dllimport) -# endif -#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED) -# define FMT_API FMT_VISIBILITY("default") -#endif -#ifndef FMT_API -# define FMT_API -#endif - -#ifndef FMT_UNICODE -# define FMT_UNICODE !FMT_MSC_VERSION -#endif - -#ifndef FMT_CONSTEVAL -# if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) && \ - (!defined(__apple_build_version__) || \ - __apple_build_version__ >= 14000029L) && \ - FMT_CPLUSPLUS >= 202002L) || \ - (defined(__cpp_consteval) && \ - (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1929)) -// consteval is broken in MSVC before VS2019 version 16.10 and Apple clang -// before 14. -# define FMT_CONSTEVAL consteval -# define FMT_HAS_CONSTEVAL -# else -# define FMT_CONSTEVAL -# endif -#endif - -#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS -# if defined(__cpp_nontype_template_args) && \ - ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \ - __cpp_nontype_template_args >= 201911L) && \ - !defined(__NVCOMPILER) && !defined(__LCC__) -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 -# else -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 -# endif -#endif - -// GCC < 5 requires this-> in decltype. -#ifndef FMT_DECLTYPE_THIS -# if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 -# define FMT_DECLTYPE_THIS this-> -# else -# define FMT_DECLTYPE_THIS -# endif -#endif - -// Enable minimal optimizations for more compact code in debug mode. -FMT_GCC_PRAGMA("GCC push_options") -#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) && !defined(__LCC__) && \ - !defined(__CUDACC__) -FMT_GCC_PRAGMA("GCC optimize(\"Og\")") -#endif - -FMT_BEGIN_NAMESPACE - -// Implementations of enable_if_t and other metafunctions for older systems. -template -using enable_if_t = typename std::enable_if::type; -template -using conditional_t = typename std::conditional::type; -template using bool_constant = std::integral_constant; -template -using remove_reference_t = typename std::remove_reference::type; -template -using remove_const_t = typename std::remove_const::type; -template -using remove_cvref_t = typename std::remove_cv>::type; -template struct type_identity { - using type = T; -}; -template using type_identity_t = typename type_identity::type; -template -using underlying_t = typename std::underlying_type::type; - -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 -// A workaround for gcc 4.8 to make void_t work in a SFINAE context. -template struct void_t_impl { - using type = void; -}; -template using void_t = typename void_t_impl::type; -#else -template using void_t = void; -#endif - -struct monostate { - constexpr monostate() {} -}; - -// An implementation of back_insert_iterator to avoid dependency on . -template class back_insert_iterator { - private: - Container* container_; - - friend auto get_container(back_insert_iterator it) -> Container& { - return *it.container_; - } - - public: - using difference_type = ptrdiff_t; - FMT_UNCHECKED_ITERATOR(back_insert_iterator); - - explicit back_insert_iterator(Container& c) : container_(&c) {} - - auto operator=(const typename Container::value_type& value) - -> back_insert_iterator& { - container_->push_back(value); - return *this; - } - auto operator*() -> back_insert_iterator& { return *this; } - auto operator++() -> back_insert_iterator& { return *this; } - auto operator++(int) -> back_insert_iterator { return *this; } -}; - -template -auto back_inserter(Container& c) -> back_insert_iterator { - return {c}; -} - -// An enable_if helper to be used in template parameters which results in much -// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed -// to workaround a bug in MSVC 2019 (see #1140 and #1186). -#ifdef FMT_DOC -# define FMT_ENABLE_IF(...) -#else -# define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0 -#endif - -// This is defined in core.h instead of format.h to avoid injecting in std. -// It is a template to avoid undesirable implicit conversions to std::byte. -#ifdef __cpp_lib_byte -template ::value)> -inline auto format_as(T b) -> unsigned char { - return static_cast(b); -} -#endif - -namespace detail { -// Suppresses "unused variable" warnings with the method described in -// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/. -// (void)var does not work on many Intel compilers. -template FMT_CONSTEXPR void ignore_unused(const T&...) {} - -constexpr FMT_INLINE auto is_constant_evaluated( - bool default_value = false) noexcept -> bool { -// Workaround for incompatibility between libstdc++ consteval-based -// std::is_constant_evaluated() implementation and clang-14: -// https://github.com/fmtlib/fmt/issues/3247. -#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \ - (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500) - ignore_unused(default_value); - return __builtin_is_constant_evaluated(); -#elif defined(__cpp_lib_is_constant_evaluated) - ignore_unused(default_value); - return std::is_constant_evaluated(); -#else - return default_value; -#endif -} - -// Suppresses "conditional expression is constant" warnings. -template constexpr FMT_INLINE auto const_check(T value) -> T { - return value; -} - -FMT_NORETURN FMT_API void assert_fail(const char* file, int line, - const char* message); - -#ifndef FMT_ASSERT -# ifdef NDEBUG -// FMT_ASSERT is not empty to avoid -Wempty-body. -# define FMT_ASSERT(condition, message) \ - fmt::detail::ignore_unused((condition), (message)) -# else -# define FMT_ASSERT(condition, message) \ - ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \ - ? (void)0 \ - : fmt::detail::assert_fail(__FILE__, __LINE__, (message))) -# endif -#endif - -#ifdef FMT_USE_INT128 -// Do nothing. -#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \ - !(FMT_CLANG_VERSION && FMT_MSC_VERSION) -# define FMT_USE_INT128 1 -using int128_opt = __int128_t; // An optional native 128-bit integer. -using uint128_opt = __uint128_t; -template inline auto convert_for_visit(T value) -> T { - return value; -} -#else -# define FMT_USE_INT128 0 -#endif -#if !FMT_USE_INT128 -enum class int128_opt {}; -enum class uint128_opt {}; -// Reduce template instantiations. -template auto convert_for_visit(T) -> monostate { return {}; } -#endif - -// Casts a nonnegative integer to unsigned. -template -FMT_CONSTEXPR auto to_unsigned(Int value) -> - typename std::make_unsigned::type { -#if 0 - // LAMMPS customization: disable assertion to avoid bogus warnings - FMT_ASSERT(std::is_unsigned::value || value >= 0, "negative value"); -#endif - return static_cast::type>(value); -} - -template -struct is_string_like : std::false_type {}; - -// A heuristic to detect std::string and std::string_view. -template -struct is_string_like().find_first_of( - typename T::value_type(), 0))>> : std::true_type { -}; - -FMT_CONSTEXPR inline auto is_utf8() -> bool { - FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char section[] = "\u00A7"; - - // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297). - using uchar = unsigned char; - return FMT_UNICODE || (sizeof(section) == 3 && uchar(section[0]) == 0xC2 && - uchar(section[1]) == 0xA7); -} - -template FMT_CONSTEXPR auto length(const Char* s) -> size_t { - size_t len = 0; - while (*s++) ++len; - return len; -} - -template -FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n) - -> int { - for (; n != 0; ++s1, ++s2, --n) { - if (*s1 < *s2) return -1; - if (*s1 > *s2) return 1; - } - return 0; -} -} // namespace detail - -template -using basic_string = - std::basic_string, std::allocator>; - -// Checks whether T is a container with contiguous storage. -template struct is_contiguous : std::false_type {}; -template -struct is_contiguous> : std::true_type {}; - -/** - An implementation of ``std::basic_string_view`` for pre-C++17. It provides a - subset of the API. ``fmt::basic_string_view`` is used for format strings even - if ``std::string_view`` is available to prevent issues when a library is - compiled with a different ``-std`` option than the client code (which is not - recommended). - */ -FMT_EXPORT -template class basic_string_view { - private: - const Char* data_; - size_t size_; - - public: - using value_type = Char; - using iterator = const Char*; - - constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {} - - /** Constructs a string reference object from a C string and a size. */ - constexpr basic_string_view(const Char* s, size_t count) noexcept - : data_(s), size_(count) {} - - /** - Constructs a string reference object from a C string. - */ - FMT_CONSTEXPR20 - FMT_INLINE - basic_string_view(const Char* s) - : data_(s), - size_(detail::const_check(std::is_same::value && - !detail::is_constant_evaluated(false)) - ? std::strlen(reinterpret_cast(s)) - : detail::length(s)) {} - - /** - Constructs a string reference from a ``std::basic_string`` or a - ``std::basic_string_view`` object. - */ - template ::value&& std::is_same< - typename S::value_type, Char>::value)> - FMT_CONSTEXPR basic_string_view(const S& s) noexcept - : data_(s.data()), size_(s.size()) {} - - /** Returns a pointer to the string data. */ - constexpr auto data() const noexcept -> const Char* { return data_; } - - /** Returns the string size. */ - constexpr auto size() const noexcept -> size_t { return size_; } - - constexpr auto begin() const noexcept -> iterator { return data_; } - constexpr auto end() const noexcept -> iterator { return data_ + size_; } - - constexpr auto operator[](size_t pos) const noexcept -> const Char& { - return data_[pos]; - } - - FMT_CONSTEXPR void remove_prefix(size_t n) noexcept { - data_ += n; - size_ -= n; - } - - FMT_CONSTEXPR auto starts_with(basic_string_view sv) const noexcept - -> bool { - return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0; - } - FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool { - return size_ >= 1 && *data_ == c; - } - FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool { - return starts_with(basic_string_view(s)); - } - - // Lexicographically compare this string reference to other. - FMT_CONSTEXPR auto compare(basic_string_view other) const -> int { - size_t str_size = size_ < other.size_ ? size_ : other.size_; - int result = detail::compare(data_, other.data_, str_size); - if (result == 0) - result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); - return result; - } - - FMT_CONSTEXPR friend auto operator==(basic_string_view lhs, - basic_string_view rhs) -> bool { - return lhs.compare(rhs) == 0; - } - friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool { - return lhs.compare(rhs) != 0; - } - friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool { - return lhs.compare(rhs) < 0; - } - friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool { - return lhs.compare(rhs) <= 0; - } - friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool { - return lhs.compare(rhs) > 0; - } - friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool { - return lhs.compare(rhs) >= 0; - } -}; - -FMT_EXPORT -using string_view = basic_string_view; - -/** Specifies if ``T`` is a character type. Can be specialized by users. */ -FMT_EXPORT -template struct is_char : std::false_type {}; -template <> struct is_char : std::true_type {}; - -namespace detail { - -// A base class for compile-time strings. -struct compile_string {}; - -template -struct is_compile_string : std::is_base_of {}; - -template ::value)> -FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view { - return s; -} -template ::value)> -inline auto to_string_view(const S& s) - -> basic_string_view { - return s; // std::basic_string[_view] -} -template -constexpr auto to_string_view(basic_string_view s) - -> basic_string_view { - return s; -} -template ::value)> -constexpr auto to_string_view(const S& s) - -> basic_string_view { - return basic_string_view(s); -} -void to_string_view(...); - -// Specifies whether S is a string type convertible to fmt::basic_string_view. -// It should be a constexpr function but MSVC 2017 fails to compile it in -// enable_if and MSVC 2015 fails to compile it as an alias template. -// ADL is intentionally disabled as to_string_view is not an extension point. -template -struct is_string - : std::is_class()))> {}; - -template struct char_t_impl {}; -template struct char_t_impl::value>> { - using result = decltype(to_string_view(std::declval())); - using type = typename result::value_type; -}; - -enum class type { - none_type, - // Integer types should go first, - int_type, - uint_type, - long_long_type, - ulong_long_type, - int128_type, - uint128_type, - bool_type, - char_type, - last_integer_type = char_type, - // followed by floating-point types. - float_type, - double_type, - long_double_type, - last_numeric_type = long_double_type, - cstring_type, - string_type, - pointer_type, - custom_type -}; - -// Maps core type T to the corresponding type enum constant. -template -struct type_constant : std::integral_constant {}; - -#define FMT_TYPE_CONSTANT(Type, constant) \ - template \ - struct type_constant \ - : std::integral_constant {} - -FMT_TYPE_CONSTANT(int, int_type); -FMT_TYPE_CONSTANT(unsigned, uint_type); -FMT_TYPE_CONSTANT(long long, long_long_type); -FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type); -FMT_TYPE_CONSTANT(int128_opt, int128_type); -FMT_TYPE_CONSTANT(uint128_opt, uint128_type); -FMT_TYPE_CONSTANT(bool, bool_type); -FMT_TYPE_CONSTANT(Char, char_type); -FMT_TYPE_CONSTANT(float, float_type); -FMT_TYPE_CONSTANT(double, double_type); -FMT_TYPE_CONSTANT(long double, long_double_type); -FMT_TYPE_CONSTANT(const Char*, cstring_type); -FMT_TYPE_CONSTANT(basic_string_view, string_type); -FMT_TYPE_CONSTANT(const void*, pointer_type); - -constexpr auto is_integral_type(type t) -> bool { - return t > type::none_type && t <= type::last_integer_type; -} -constexpr auto is_arithmetic_type(type t) -> bool { - return t > type::none_type && t <= type::last_numeric_type; -} - -constexpr auto set(type rhs) -> int { return 1 << static_cast(rhs); } -constexpr auto in(type t, int set) -> bool { - return ((set >> static_cast(t)) & 1) != 0; -} - -// Bitsets of types. -enum { - sint_set = - set(type::int_type) | set(type::long_long_type) | set(type::int128_type), - uint_set = set(type::uint_type) | set(type::ulong_long_type) | - set(type::uint128_type), - bool_set = set(type::bool_type), - char_set = set(type::char_type), - float_set = set(type::float_type) | set(type::double_type) | - set(type::long_double_type), - string_set = set(type::string_type), - cstring_set = set(type::cstring_type), - pointer_set = set(type::pointer_type) -}; -} // namespace detail - -/** Throws ``format_error`` with a given message. */ -FMT_NORETURN FMT_API void throw_format_error(const char* message); - -/** String's character type. */ -template using char_t = typename detail::char_t_impl::type; - -/** - \rst - Parsing context consisting of a format string range being parsed and an - argument counter for automatic indexing. - You can use the ``format_parse_context`` type alias for ``char`` instead. - \endrst - */ -FMT_EXPORT -template class basic_format_parse_context { - private: - basic_string_view format_str_; - int next_arg_id_; - - FMT_CONSTEXPR void do_check_arg_id(int id); - - public: - using char_type = Char; - using iterator = const Char*; - - explicit constexpr basic_format_parse_context( - basic_string_view format_str, int next_arg_id = 0) - : format_str_(format_str), next_arg_id_(next_arg_id) {} - - /** - Returns an iterator to the beginning of the format string range being - parsed. - */ - constexpr auto begin() const noexcept -> iterator { - return format_str_.begin(); - } - - /** - Returns an iterator past the end of the format string range being parsed. - */ - constexpr auto end() const noexcept -> iterator { return format_str_.end(); } - - /** Advances the begin iterator to ``it``. */ - FMT_CONSTEXPR void advance_to(iterator it) { - format_str_.remove_prefix(detail::to_unsigned(it - begin())); - } - - /** - Reports an error if using the manual argument indexing; otherwise returns - the next argument index and switches to the automatic indexing. - */ - FMT_CONSTEXPR auto next_arg_id() -> int { - if (next_arg_id_ < 0) { - throw_format_error( - "cannot switch from manual to automatic argument indexing"); - return 0; - } - int id = next_arg_id_++; - do_check_arg_id(id); - return id; - } - - /** - Reports an error if using the automatic argument indexing; otherwise - switches to the manual indexing. - */ - FMT_CONSTEXPR void check_arg_id(int id) { - if (next_arg_id_ > 0) { - throw_format_error( - "cannot switch from automatic to manual argument indexing"); - return; - } - next_arg_id_ = -1; - do_check_arg_id(id); - } - FMT_CONSTEXPR void check_arg_id(basic_string_view) {} - FMT_CONSTEXPR void check_dynamic_spec(int arg_id); -}; - -FMT_EXPORT -using format_parse_context = basic_format_parse_context; - -namespace detail { -// A parse context with extra data used only in compile-time checks. -template -class compile_parse_context : public basic_format_parse_context { - private: - int num_args_; - const type* types_; - using base = basic_format_parse_context; - - public: - explicit FMT_CONSTEXPR compile_parse_context( - basic_string_view format_str, int num_args, const type* types, - int next_arg_id = 0) - : base(format_str, next_arg_id), num_args_(num_args), types_(types) {} - - constexpr auto num_args() const -> int { return num_args_; } - constexpr auto arg_type(int id) const -> type { return types_[id]; } - - FMT_CONSTEXPR auto next_arg_id() -> int { - int id = base::next_arg_id(); - if (id >= num_args_) throw_format_error("argument not found"); - return id; - } - - FMT_CONSTEXPR void check_arg_id(int id) { - base::check_arg_id(id); - if (id >= num_args_) throw_format_error("argument not found"); - } - using base::check_arg_id; - - FMT_CONSTEXPR void check_dynamic_spec(int arg_id) { - detail::ignore_unused(arg_id); -#if !defined(__LCC__) - if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id])) - throw_format_error("width/precision is not integer"); -#endif - } -}; - -/** - \rst - A contiguous memory buffer with an optional growing ability. It is an internal - class and shouldn't be used directly, only via `~fmt::basic_memory_buffer`. - \endrst - */ -template class buffer { - private: - T* ptr_; - size_t size_; - size_t capacity_; - - using grow_fun = void (*)(buffer& buf, size_t capacity); - grow_fun grow_; - - protected: - // Don't initialize ptr_ since it is not accessed to save a few cycles. - FMT_MSC_WARNING(suppress : 26495) - FMT_CONSTEXPR buffer(grow_fun grow, size_t sz) noexcept - : size_(sz), capacity_(sz), grow_(grow) {} - - FMT_CONSTEXPR20 buffer(grow_fun grow, T* p = nullptr, size_t sz = 0, - size_t cap = 0) noexcept - : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {} - - FMT_CONSTEXPR20 ~buffer() = default; - buffer(buffer&&) = default; - - /** Sets the buffer data and capacity. */ - FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept { - ptr_ = buf_data; - capacity_ = buf_capacity; - } - - public: - using value_type = T; - using const_reference = const T&; - - buffer(const buffer&) = delete; - void operator=(const buffer&) = delete; - - FMT_INLINE auto begin() noexcept -> T* { return ptr_; } - FMT_INLINE auto end() noexcept -> T* { return ptr_ + size_; } - - FMT_INLINE auto begin() const noexcept -> const T* { return ptr_; } - FMT_INLINE auto end() const noexcept -> const T* { return ptr_ + size_; } - - /** Returns the size of this buffer. */ - constexpr auto size() const noexcept -> size_t { return size_; } - - /** Returns the capacity of this buffer. */ - constexpr auto capacity() const noexcept -> size_t { return capacity_; } - - /** Returns a pointer to the buffer data (not null-terminated). */ - FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; } - FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; } - - /** Clears this buffer. */ - void clear() { size_ = 0; } - - // Tries resizing the buffer to contain *count* elements. If T is a POD type - // the new elements may not be initialized. - FMT_CONSTEXPR20 void try_resize(size_t count) { - try_reserve(count); - size_ = count <= capacity_ ? count : capacity_; - } - - // Tries increasing the buffer capacity to *new_capacity*. It can increase the - // capacity by a smaller amount than requested but guarantees there is space - // for at least one additional element either by increasing the capacity or by - // flushing the buffer if it is full. - FMT_CONSTEXPR20 void try_reserve(size_t new_capacity) { - if (new_capacity > capacity_) grow_(*this, new_capacity); - } - - FMT_CONSTEXPR20 void push_back(const T& value) { - try_reserve(size_ + 1); - ptr_[size_++] = value; - } - - /** Appends data to the end of the buffer. */ - template void append(const U* begin, const U* end); - - template FMT_CONSTEXPR auto operator[](Idx index) -> T& { - return ptr_[index]; - } - template - FMT_CONSTEXPR auto operator[](Idx index) const -> const T& { - return ptr_[index]; - } -}; - -struct buffer_traits { - explicit buffer_traits(size_t) {} - auto count() const -> size_t { return 0; } - auto limit(size_t size) -> size_t { return size; } -}; - -class fixed_buffer_traits { - private: - size_t count_ = 0; - size_t limit_; - - public: - explicit fixed_buffer_traits(size_t limit) : limit_(limit) {} - auto count() const -> size_t { return count_; } - auto limit(size_t size) -> size_t { - size_t n = limit_ > count_ ? limit_ - count_ : 0; - count_ += size; - return size < n ? size : n; - } -}; - -// A buffer that writes to an output iterator when flushed. -template -class iterator_buffer final : public Traits, public buffer { - private: - OutputIt out_; - enum { buffer_size = 256 }; - T data_[buffer_size]; - - static FMT_CONSTEXPR20 void grow(buffer& buf, size_t) { - if (buf.size() == buffer_size) static_cast(buf).flush(); - } - - void flush() { - auto size = this->size(); - this->clear(); - const T* begin = data_; - const T* end = begin + this->limit(size); - while (begin != end) *out_++ = *begin++; - } - - public: - explicit iterator_buffer(OutputIt out, size_t n = buffer_size) - : Traits(n), buffer(grow, data_, 0, buffer_size), out_(out) {} - iterator_buffer(iterator_buffer&& other) - : Traits(other), - buffer(grow, data_, 0, buffer_size), - out_(other.out_) {} - ~iterator_buffer() { flush(); } - - auto out() -> OutputIt { - flush(); - return out_; - } - auto count() const -> size_t { return Traits::count() + this->size(); } -}; - -template -class iterator_buffer final - : public fixed_buffer_traits, - public buffer { - private: - T* out_; - enum { buffer_size = 256 }; - T data_[buffer_size]; - - static FMT_CONSTEXPR20 void grow(buffer& buf, size_t) { - if (buf.size() == buf.capacity()) - static_cast(buf).flush(); - } - - void flush() { - size_t n = this->limit(this->size()); - if (this->data() == out_) { - out_ += n; - this->set(data_, buffer_size); - } - this->clear(); - } - - public: - explicit iterator_buffer(T* out, size_t n = buffer_size) - : fixed_buffer_traits(n), buffer(grow, out, 0, n), out_(out) {} - iterator_buffer(iterator_buffer&& other) - : fixed_buffer_traits(other), - buffer(static_cast(other)), - out_(other.out_) { - if (this->data() != out_) { - this->set(data_, buffer_size); - this->clear(); - } - } - ~iterator_buffer() { flush(); } - - auto out() -> T* { - flush(); - return out_; - } - auto count() const -> size_t { - return fixed_buffer_traits::count() + this->size(); - } -}; - -template class iterator_buffer final : public buffer { - public: - explicit iterator_buffer(T* out, size_t = 0) - : buffer([](buffer&, size_t) {}, out, 0, ~size_t()) {} - - auto out() -> T* { return &*this->end(); } -}; - -// A buffer that writes to a container with the contiguous storage. -template -class iterator_buffer, - enable_if_t::value, - typename Container::value_type>> - final : public buffer { - private: - using value_type = typename Container::value_type; - Container& container_; - - static FMT_CONSTEXPR20 void grow(buffer& buf, size_t capacity) { - auto& self = static_cast(buf); - self.container_.resize(capacity); - self.set(&self.container_[0], capacity); - } - - public: - explicit iterator_buffer(Container& c) - : buffer(grow, c.size()), container_(c) {} - explicit iterator_buffer(back_insert_iterator out, size_t = 0) - : iterator_buffer(get_container(out)) {} - - auto out() -> back_insert_iterator { - return fmt::back_inserter(container_); - } -}; - -// A buffer that counts the number of code units written discarding the output. -template class counting_buffer final : public buffer { - private: - enum { buffer_size = 256 }; - T data_[buffer_size]; - size_t count_ = 0; - - static FMT_CONSTEXPR20 void grow(buffer& buf, size_t) { - if (buf.size() != buffer_size) return; - static_cast(buf).count_ += buf.size(); - buf.clear(); - } - - public: - counting_buffer() : buffer(grow, data_, 0, buffer_size) {} - - auto count() -> size_t { return count_ + this->size(); } -}; -} // namespace detail - -template -FMT_CONSTEXPR void basic_format_parse_context::do_check_arg_id(int id) { - // Argument id is only checked at compile-time during parsing because - // formatting has its own validation. - if (detail::is_constant_evaluated() && - (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { - using context = detail::compile_parse_context; - if (id >= static_cast(this)->num_args()) - throw_format_error("argument not found"); - } -} - -template -FMT_CONSTEXPR void basic_format_parse_context::check_dynamic_spec( - int arg_id) { - if (detail::is_constant_evaluated() && - (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { - using context = detail::compile_parse_context; - static_cast(this)->check_dynamic_spec(arg_id); - } -} - -FMT_EXPORT template class basic_format_arg; -FMT_EXPORT template class basic_format_args; -FMT_EXPORT template class dynamic_format_arg_store; - -// A formatter for objects of type T. -FMT_EXPORT -template -struct formatter { - // A deleted default constructor indicates a disabled formatter. - formatter() = delete; -}; - -// Specifies if T has an enabled formatter specialization. A type can be -// formattable even if it doesn't have a formatter e.g. via a conversion. -template -using has_formatter = - std::is_constructible>; - -// An output iterator that appends to a buffer. It is used instead of -// back_insert_iterator to reduce symbol sizes for the common case. -class appender { - private: - detail::buffer* buffer_; - - friend auto get_container(appender app) -> detail::buffer& { - return *app.buffer_; - } - - public: - using difference_type = ptrdiff_t; - FMT_UNCHECKED_ITERATOR(appender); - - appender(detail::buffer& buf) : buffer_(&buf) {} - - auto operator=(char c) -> appender& { - buffer_->push_back(c); - return *this; - } - auto operator*() -> appender& { return *this; } - auto operator++() -> appender& { return *this; } - auto operator++(int) -> appender { return *this; } -}; - -namespace detail { - -template -constexpr auto has_const_formatter_impl(T*) - -> decltype(typename Context::template formatter_type().format( - std::declval(), std::declval()), - true) { - return true; -} -template -constexpr auto has_const_formatter_impl(...) -> bool { - return false; -} -template -constexpr auto has_const_formatter() -> bool { - return has_const_formatter_impl(static_cast(nullptr)); -} - -template -using buffer_appender = conditional_t::value, appender, - back_insert_iterator>>; - -// Maps an output iterator to a buffer. -template -auto get_buffer(OutputIt out) -> iterator_buffer { - return iterator_buffer(out); -} -template , Buf>::value)> -auto get_buffer(back_insert_iterator out) -> buffer& { - return get_container(out); -} - -template -FMT_INLINE auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) { - return buf.out(); -} -template -auto get_iterator(buffer&, OutputIt out) -> OutputIt { - return out; -} - -struct view {}; - -template struct named_arg : view { - const Char* name; - const T& value; - named_arg(const Char* n, const T& v) : name(n), value(v) {} -}; - -template struct named_arg_info { - const Char* name; - int id; -}; - -template -struct arg_data { - // args_[0].named_args points to named_args_ to avoid bloating format_args. - // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. - T args_[1 + (NUM_ARGS != 0 ? NUM_ARGS : +1)]; - named_arg_info named_args_[NUM_NAMED_ARGS]; - - template - arg_data(const U&... init) : args_{T(named_args_, NUM_NAMED_ARGS), init...} {} - arg_data(const arg_data& other) = delete; - auto args() const -> const T* { return args_ + 1; } - auto named_args() -> named_arg_info* { return named_args_; } -}; - -template -struct arg_data { - // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. - T args_[NUM_ARGS != 0 ? NUM_ARGS : +1]; - - template - FMT_CONSTEXPR FMT_INLINE arg_data(const U&... init) : args_{init...} {} - FMT_CONSTEXPR FMT_INLINE auto args() const -> const T* { return args_; } - FMT_CONSTEXPR FMT_INLINE auto named_args() -> std::nullptr_t { - return nullptr; - } -}; - -template -inline void init_named_args(named_arg_info*, int, int) {} - -template struct is_named_arg : std::false_type {}; -template struct is_statically_named_arg : std::false_type {}; - -template -struct is_named_arg> : std::true_type {}; - -template ::value)> -void init_named_args(named_arg_info* named_args, int arg_count, - int named_arg_count, const T&, const Tail&... args) { - init_named_args(named_args, arg_count + 1, named_arg_count, args...); -} - -template ::value)> -void init_named_args(named_arg_info* named_args, int arg_count, - int named_arg_count, const T& arg, const Tail&... args) { - named_args[named_arg_count++] = {arg.name, arg_count}; - init_named_args(named_args, arg_count + 1, named_arg_count, args...); -} - -template -FMT_CONSTEXPR FMT_INLINE void init_named_args(std::nullptr_t, int, int, - const Args&...) {} - -template constexpr auto count() -> size_t { return B ? 1 : 0; } -template constexpr auto count() -> size_t { - return (B1 ? 1 : 0) + count(); -} - -template constexpr auto count_named_args() -> size_t { - return count::value...>(); -} - -template -constexpr auto count_statically_named_args() -> size_t { - return count::value...>(); -} - -struct unformattable {}; -struct unformattable_char : unformattable {}; -struct unformattable_pointer : unformattable {}; - -template struct string_value { - const Char* data; - size_t size; -}; - -template struct named_arg_value { - const named_arg_info* data; - size_t size; -}; - -template struct custom_value { - using parse_context = typename Context::parse_context_type; - void* value; - void (*format)(void* arg, parse_context& parse_ctx, Context& ctx); -}; - -// A formatting argument value. -template class value { - public: - using char_type = typename Context::char_type; - - union { - monostate no_value; - int int_value; - unsigned uint_value; - long long long_long_value; - unsigned long long ulong_long_value; - int128_opt int128_value; - uint128_opt uint128_value; - bool bool_value; - char_type char_value; - float float_value; - double double_value; - long double long_double_value; - const void* pointer; - string_value string; - custom_value custom; - named_arg_value named_args; - }; - - constexpr FMT_INLINE value() : no_value() {} - constexpr FMT_INLINE value(int val) : int_value(val) {} - constexpr FMT_INLINE value(unsigned val) : uint_value(val) {} - constexpr FMT_INLINE value(long long val) : long_long_value(val) {} - constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {} - FMT_INLINE value(int128_opt val) : int128_value(val) {} - FMT_INLINE value(uint128_opt val) : uint128_value(val) {} - constexpr FMT_INLINE value(float val) : float_value(val) {} - constexpr FMT_INLINE value(double val) : double_value(val) {} - FMT_INLINE value(long double val) : long_double_value(val) {} - constexpr FMT_INLINE value(bool val) : bool_value(val) {} - constexpr FMT_INLINE value(char_type val) : char_value(val) {} - FMT_CONSTEXPR FMT_INLINE value(const char_type* val) { - string.data = val; - if (is_constant_evaluated()) string.size = {}; - } - FMT_CONSTEXPR FMT_INLINE value(basic_string_view val) { - string.data = val.data(); - string.size = val.size(); - } - FMT_INLINE value(const void* val) : pointer(val) {} - FMT_INLINE value(const named_arg_info* args, size_t size) - : named_args{args, size} {} - - template FMT_CONSTEXPR20 FMT_INLINE value(T& val) { - using value_type = remove_const_t; - // T may overload operator& e.g. std::vector::reference in libc++. -#ifdef __cpp_if_constexpr - if constexpr (std::is_same::value) - custom.value = const_cast(&val); -#endif - if (!is_constant_evaluated()) - custom.value = const_cast(&reinterpret_cast(val)); - // Get the formatter type through the context to allow different contexts - // have different extension points, e.g. `formatter` for `format` and - // `printf_formatter` for `printf`. - custom.format = format_custom_arg< - value_type, typename Context::template formatter_type>; - } - value(unformattable); - value(unformattable_char); - value(unformattable_pointer); - - private: - // Formats an argument of a custom type, such as a user-defined class. - template - static void format_custom_arg(void* arg, - typename Context::parse_context_type& parse_ctx, - Context& ctx) { - auto f = Formatter(); - parse_ctx.advance_to(f.parse(parse_ctx)); - using qualified_type = - conditional_t(), const T, T>; - // Calling format through a mutable reference is deprecated. - ctx.advance_to(f.format(*static_cast(arg), ctx)); - } -}; - -// To minimize the number of types we need to deal with, long is translated -// either to int or to long long depending on its size. -enum { long_short = sizeof(long) == sizeof(int) }; -using long_type = conditional_t; -using ulong_type = conditional_t; - -template struct format_as_result { - template ::value || std::is_class::value)> - static auto map(U*) -> remove_cvref_t()))>; - static auto map(...) -> void; - - using type = decltype(map(static_cast(nullptr))); -}; -template using format_as_t = typename format_as_result::type; - -template -struct has_format_as - : bool_constant, void>::value> {}; - -// Maps formatting arguments to core types. -// arg_mapper reports errors by returning unformattable instead of using -// static_assert because it's used in the is_formattable trait. -template struct arg_mapper { - using char_type = typename Context::char_type; - - FMT_CONSTEXPR FMT_INLINE auto map(signed char val) -> int { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(unsigned char val) -> unsigned { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(short val) -> int { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(unsigned short val) -> unsigned { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(int val) -> int { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(unsigned val) -> unsigned { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(long val) -> long_type { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(unsigned long val) -> ulong_type { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(long long val) -> long long { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(unsigned long long val) - -> unsigned long long { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; } - - template ::value || - std::is_same::value)> - FMT_CONSTEXPR FMT_INLINE auto map(T val) -> char_type { - return val; - } - template ::value || -#ifdef __cpp_char8_t - std::is_same::value || -#endif - std::is_same::value || - std::is_same::value) && - !std::is_same::value, - int> = 0> - FMT_CONSTEXPR FMT_INLINE auto map(T) -> unformattable_char { - return {}; - } - - FMT_CONSTEXPR FMT_INLINE auto map(float val) -> float { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(double val) -> double { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(long double val) -> long double { - return val; - } - - FMT_CONSTEXPR FMT_INLINE auto map(char_type* val) -> const char_type* { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(const char_type* val) -> const char_type* { - return val; - } - template ::value && !std::is_pointer::value && - std::is_same>::value)> - FMT_CONSTEXPR FMT_INLINE auto map(const T& val) - -> basic_string_view { - return to_string_view(val); - } - template ::value && !std::is_pointer::value && - !std::is_same>::value)> - FMT_CONSTEXPR FMT_INLINE auto map(const T&) -> unformattable_char { - return {}; - } - - FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; } - FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* { - return val; - } - FMT_CONSTEXPR FMT_INLINE auto map(std::nullptr_t val) -> const void* { - return val; - } - - // Use SFINAE instead of a const T* parameter to avoid a conflict with the - // array overload. - template < - typename T, - FMT_ENABLE_IF( - std::is_pointer::value || std::is_member_pointer::value || - std::is_function::type>::value || - (std::is_array::value && - !std::is_convertible::value))> - FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer { - return {}; - } - - template ::value)> - FMT_CONSTEXPR FMT_INLINE auto map(const T (&values)[N]) -> const T (&)[N] { - return values; - } - - // Only map owning types because mapping views can be unsafe. - template , - FMT_ENABLE_IF(std::is_arithmetic::value)> - FMT_CONSTEXPR FMT_INLINE auto map(const T& val) - -> decltype(FMT_DECLTYPE_THIS map(U())) { - return map(format_as(val)); - } - - template > - struct formattable : bool_constant() || - (has_formatter::value && - !std::is_const::value)> {}; - - template ::value)> - FMT_CONSTEXPR FMT_INLINE auto do_map(T& val) -> T& { - return val; - } - template ::value)> - FMT_CONSTEXPR FMT_INLINE auto do_map(T&) -> unformattable { - return {}; - } - - template , - FMT_ENABLE_IF((std::is_class::value || std::is_enum::value || - std::is_union::value) && - !is_string::value && !is_char::value && - !is_named_arg::value && - !std::is_arithmetic>::value)> - FMT_CONSTEXPR FMT_INLINE auto map(T& val) - -> decltype(FMT_DECLTYPE_THIS do_map(val)) { - return do_map(val); - } - - template ::value)> - FMT_CONSTEXPR FMT_INLINE auto map(const T& named_arg) - -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) { - return map(named_arg.value); - } - - auto map(...) -> unformattable { return {}; } -}; - -// A type constant after applying arg_mapper. -template -using mapped_type_constant = - type_constant().map(std::declval())), - typename Context::char_type>; - -enum { packed_arg_bits = 4 }; -// Maximum number of arguments with packed types. -enum { max_packed_args = 62 / packed_arg_bits }; -enum : unsigned long long { is_unpacked_bit = 1ULL << 63 }; -enum : unsigned long long { has_named_args_bit = 1ULL << 62 }; - -template -struct is_output_iterator : std::false_type {}; - -template <> struct is_output_iterator : std::true_type {}; - -template -struct is_output_iterator< - It, T, void_t()++ = std::declval())>> - : std::true_type {}; - -template struct is_back_insert_iterator : std::false_type {}; -template -struct is_back_insert_iterator> - : std::true_type {}; - -// A type-erased reference to an std::locale to avoid a heavy include. -class locale_ref { - private: - const void* locale_; // A type-erased pointer to std::locale. - - public: - constexpr FMT_INLINE locale_ref() : locale_(nullptr) {} - template explicit locale_ref(const Locale& loc); - - explicit operator bool() const noexcept { return locale_ != nullptr; } - - template auto get() const -> Locale; -}; - -template constexpr auto encode_types() -> unsigned long long { - return 0; -} - -template -constexpr auto encode_types() -> unsigned long long { - return static_cast(mapped_type_constant::value) | - (encode_types() << packed_arg_bits); -} - -#if defined(__cpp_if_constexpr) -// This type is intentionally undefined, only used for errors -template struct type_is_unformattable_for; -#endif - -template -FMT_CONSTEXPR FMT_INLINE auto make_arg(T& val) -> value { - using arg_type = remove_cvref_t().map(val))>; - - constexpr bool formattable_char = - !std::is_same::value; - static_assert(formattable_char, "Mixing character types is disallowed."); - - // Formatting of arbitrary pointers is disallowed. If you want to format a - // pointer cast it to `void*` or `const void*`. In particular, this forbids - // formatting of `[const] volatile char*` printed as bool by iostreams. - constexpr bool formattable_pointer = - !std::is_same::value; - static_assert(formattable_pointer, - "Formatting of non-void pointers is disallowed."); - - constexpr bool formattable = !std::is_same::value; -#if defined(__cpp_if_constexpr) - if constexpr (!formattable) { - type_is_unformattable_for _; - } -#endif - static_assert( - formattable, - "Cannot format an argument. To make type T formattable provide a " - "formatter specialization: https://fmt.dev/latest/api.html#udt"); - return {arg_mapper().map(val)}; -} - -template -FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg { - auto arg = basic_format_arg(); - arg.type_ = mapped_type_constant::value; - arg.value_ = make_arg(val); - return arg; -} - -template -FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg { - return make_arg(val); -} -} // namespace detail -FMT_BEGIN_EXPORT - -// A formatting argument. Context is a template parameter for the compiled API -// where output can be unbuffered. -template class basic_format_arg { - private: - detail::value value_; - detail::type type_; - - template - friend FMT_CONSTEXPR auto detail::make_arg(T& value) - -> basic_format_arg; - - friend class basic_format_args; - friend class dynamic_format_arg_store; - - using char_type = typename Context::char_type; - - template - friend struct detail::arg_data; - - basic_format_arg(const detail::named_arg_info* args, size_t size) - : value_(args, size) {} - - public: - class handle { - public: - explicit handle(detail::custom_value custom) : custom_(custom) {} - - void format(typename Context::parse_context_type& parse_ctx, - Context& ctx) const { - custom_.format(custom_.value, parse_ctx, ctx); - } - - private: - detail::custom_value custom_; - }; - - constexpr basic_format_arg() : type_(detail::type::none_type) {} - - constexpr explicit operator bool() const noexcept { - return type_ != detail::type::none_type; - } - - auto type() const -> detail::type { return type_; } - - auto is_integral() const -> bool { return detail::is_integral_type(type_); } - auto is_arithmetic() const -> bool { - return detail::is_arithmetic_type(type_); - } - - /** - \rst - Visits an argument dispatching to the appropriate visit method based on - the argument type. For example, if the argument type is ``double`` then - ``vis(value)`` will be called with the value of type ``double``. - \endrst - */ - template - FMT_CONSTEXPR auto visit(Visitor&& vis) -> decltype(vis(0)) { - switch (type_) { - case detail::type::none_type: - break; - case detail::type::int_type: - return vis(value_.int_value); - case detail::type::uint_type: - return vis(value_.uint_value); - case detail::type::long_long_type: - return vis(value_.long_long_value); - case detail::type::ulong_long_type: - return vis(value_.ulong_long_value); - case detail::type::int128_type: - return vis(detail::convert_for_visit(value_.int128_value)); - case detail::type::uint128_type: - return vis(detail::convert_for_visit(value_.uint128_value)); - case detail::type::bool_type: - return vis(value_.bool_value); - case detail::type::char_type: - return vis(value_.char_value); - case detail::type::float_type: - return vis(value_.float_value); - case detail::type::double_type: - return vis(value_.double_value); - case detail::type::long_double_type: - return vis(value_.long_double_value); - case detail::type::cstring_type: - return vis(value_.string.data); - case detail::type::string_type: - using sv = basic_string_view; - return vis(sv(value_.string.data, value_.string.size)); - case detail::type::pointer_type: - return vis(value_.pointer); - case detail::type::custom_type: - return vis(typename basic_format_arg::handle(value_.custom)); - } - return vis(monostate()); - } - - FMT_INLINE auto format_custom(const char_type* parse_begin, - typename Context::parse_context_type& parse_ctx, - Context& ctx) -> bool { - if (type_ != detail::type::custom_type) return false; - parse_ctx.advance_to(parse_begin); - value_.custom.format(value_.custom.value, parse_ctx, ctx); - return true; - } -}; - -template -FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto visit_format_arg( - Visitor&& vis, const basic_format_arg& arg) -> decltype(vis(0)) { - return arg.visit(std::forward(vis)); -} - -// Formatting context. -template class basic_format_context { - private: - OutputIt out_; - basic_format_args args_; - detail::locale_ref loc_; - - public: - using iterator = OutputIt; - using format_arg = basic_format_arg; - using format_args = basic_format_args; - using parse_context_type = basic_format_parse_context; - template using formatter_type = formatter; - - /** The character type for the output. */ - using char_type = Char; - - basic_format_context(basic_format_context&&) = default; - basic_format_context(const basic_format_context&) = delete; - void operator=(const basic_format_context&) = delete; - /** - Constructs a ``basic_format_context`` object. References to the arguments - are stored in the object so make sure they have appropriate lifetimes. - */ - constexpr basic_format_context(OutputIt out, format_args ctx_args, - detail::locale_ref loc = {}) - : out_(out), args_(ctx_args), loc_(loc) {} - - constexpr auto arg(int id) const -> format_arg { return args_.get(id); } - FMT_CONSTEXPR auto arg(basic_string_view name) -> format_arg { - return args_.get(name); - } - FMT_CONSTEXPR auto arg_id(basic_string_view name) -> int { - return args_.get_id(name); - } - auto args() const -> const format_args& { return args_; } - - // This function is intentionally not constexpr to give a compile-time error. - void on_error(const char* message) { throw_format_error(message); } - - // Returns an iterator to the beginning of the output range. - FMT_CONSTEXPR auto out() -> iterator { return out_; } - - // Advances the begin iterator to ``it``. - void advance_to(iterator it) { - if (!detail::is_back_insert_iterator()) out_ = it; - } - - FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; } -}; - -template -using buffer_context = - basic_format_context, Char>; -using format_context = buffer_context; - -template -using is_formattable = bool_constant>() - .map(std::declval()))>::value>; - -/** - \rst - An array of references to arguments. It can be implicitly converted into - `~fmt::basic_format_args` for passing into type-erased formatting functions - such as `~fmt::vformat`. - \endrst - */ -template -class format_arg_store -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 - // Workaround a GCC template argument substitution bug. - : public basic_format_args -#endif -{ - private: - static const size_t num_args = sizeof...(Args); - static constexpr size_t num_named_args = detail::count_named_args(); - static const bool is_packed = num_args <= detail::max_packed_args; - - using value_type = conditional_t, - basic_format_arg>; - - detail::arg_data - data_; - - friend class basic_format_args; - - static constexpr unsigned long long desc = - (is_packed ? detail::encode_types() - : detail::is_unpacked_bit | num_args) | - (num_named_args != 0 - ? static_cast(detail::has_named_args_bit) - : 0); - - public: - template - FMT_CONSTEXPR FMT_INLINE format_arg_store(T&... args) - : -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 - basic_format_args(*this), -#endif - data_{detail::make_arg(args)...} { - if (detail::const_check(num_named_args != 0)) - detail::init_named_args(data_.named_args(), 0, 0, args...); - } -}; - -/** - \rst - Constructs a `~fmt::format_arg_store` object that contains references to - arguments and can be implicitly converted to `~fmt::format_args`. `Context` - can be omitted in which case it defaults to `~fmt::format_context`. - See `~fmt::arg` for lifetime considerations. - \endrst - */ -// Arguments are taken by lvalue references to avoid some lifetime issues. -template -constexpr auto make_format_args(T&... args) - -> format_arg_store...> { - return {args...}; -} - -/** - \rst - Returns a named argument to be used in a formatting function. - It should only be used in a call to a formatting function or - `dynamic_format_arg_store::push_back`. - - **Example**:: - - fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23)); - \endrst - */ -template -inline auto arg(const Char* name, const T& arg) -> detail::named_arg { - static_assert(!detail::is_named_arg(), "nested named arguments"); - return {name, arg}; -} -FMT_END_EXPORT - -/** - \rst - A view of a collection of formatting arguments. To avoid lifetime issues it - should only be used as a parameter type in type-erased functions such as - ``vformat``:: - - void vlog(string_view format_str, format_args args); // OK - format_args args = make_format_args(); // Error: dangling reference - \endrst - */ -template class basic_format_args { - public: - using size_type = int; - using format_arg = basic_format_arg; - - private: - // A descriptor that contains information about formatting arguments. - // If the number of arguments is less or equal to max_packed_args then - // argument types are passed in the descriptor. This reduces binary code size - // per formatting function call. - unsigned long long desc_; - union { - // If is_packed() returns true then argument values are stored in values_; - // otherwise they are stored in args_. This is done to improve cache - // locality and reduce compiled code size since storing larger objects - // may require more code (at least on x86-64) even if the same amount of - // data is actually copied to stack. It saves ~10% on the bloat test. - const detail::value* values_; - const format_arg* args_; - }; - - constexpr auto is_packed() const -> bool { - return (desc_ & detail::is_unpacked_bit) == 0; - } - auto has_named_args() const -> bool { - return (desc_ & detail::has_named_args_bit) != 0; - } - - FMT_CONSTEXPR auto type(int index) const -> detail::type { - int shift = index * detail::packed_arg_bits; - unsigned int mask = (1 << detail::packed_arg_bits) - 1; - return static_cast((desc_ >> shift) & mask); - } - - constexpr FMT_INLINE basic_format_args(unsigned long long desc, - const detail::value* values) - : desc_(desc), values_(values) {} - constexpr basic_format_args(unsigned long long desc, const format_arg* args) - : desc_(desc), args_(args) {} - - public: - constexpr basic_format_args() : desc_(0), args_(nullptr) {} - - /** - \rst - Constructs a `basic_format_args` object from `~fmt::format_arg_store`. - \endrst - */ - template - constexpr FMT_INLINE basic_format_args( - const format_arg_store& store) - : basic_format_args(format_arg_store::desc, - store.data_.args()) {} - - /** - \rst - Constructs a `basic_format_args` object from - `~fmt::dynamic_format_arg_store`. - \endrst - */ - constexpr FMT_INLINE basic_format_args( - const dynamic_format_arg_store& store) - : basic_format_args(store.get_types(), store.data()) {} - - /** - \rst - Constructs a `basic_format_args` object from a dynamic set of arguments. - \endrst - */ - constexpr basic_format_args(const format_arg* args, int count) - : basic_format_args(detail::is_unpacked_bit | detail::to_unsigned(count), - args) {} - - /** Returns the argument with the specified id. */ - FMT_CONSTEXPR auto get(int id) const -> format_arg { - format_arg arg; - if (!is_packed()) { - if (id < max_size()) arg = args_[id]; - return arg; - } - if (id >= detail::max_packed_args) return arg; - arg.type_ = type(id); - if (arg.type_ == detail::type::none_type) return arg; - arg.value_ = values_[id]; - return arg; - } - - template - auto get(basic_string_view name) const -> format_arg { - int id = get_id(name); - return id >= 0 ? get(id) : format_arg(); - } - - template - auto get_id(basic_string_view name) const -> int { - if (!has_named_args()) return -1; - const auto& named_args = - (is_packed() ? values_[-1] : args_[-1].value_).named_args; - for (size_t i = 0; i < named_args.size; ++i) { - if (named_args.data[i].name == name) return named_args.data[i].id; - } - return -1; - } - - auto max_size() const -> int { - unsigned long long max_packed = detail::max_packed_args; - return static_cast(is_packed() ? max_packed - : desc_ & ~detail::is_unpacked_bit); - } -}; - -/** An alias to ``basic_format_args``. */ -// A separate type would result in shorter symbols but break ABI compatibility -// between clang and gcc on ARM (#1919). -FMT_EXPORT using format_args = basic_format_args; - -// We cannot use enum classes as bit fields because of a gcc bug, so we put them -// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414). -// Additionally, if an underlying type is specified, older gcc incorrectly warns -// that the type is too small. Both bugs are fixed in gcc 9.3. -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903 -# define FMT_ENUM_UNDERLYING_TYPE(type) -#else -# define FMT_ENUM_UNDERLYING_TYPE(type) : type -#endif -namespace align { -enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center, - numeric}; -} -using align_t = align::type; -namespace sign { -enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space}; -} -using sign_t = sign::type; - -namespace detail { - -// Workaround an array initialization issue in gcc 4.8. -template struct fill_t { - private: - enum { max_size = 4 }; - Char data_[max_size] = {Char(' '), Char(0), Char(0), Char(0)}; - unsigned char size_ = 1; - - public: - FMT_CONSTEXPR void operator=(basic_string_view s) { - auto size = s.size(); - FMT_ASSERT(size <= max_size, "invalid fill"); - for (size_t i = 0; i < size; ++i) data_[i] = s[i]; - size_ = static_cast(size); - } - - constexpr auto size() const -> size_t { return size_; } - constexpr auto data() const -> const Char* { return data_; } - - FMT_CONSTEXPR auto operator[](size_t index) -> Char& { return data_[index]; } - FMT_CONSTEXPR auto operator[](size_t index) const -> const Char& { - return data_[index]; - } -}; -} // namespace detail - -enum class presentation_type : unsigned char { - none, - dec, // 'd' - oct, // 'o' - hex_lower, // 'x' - hex_upper, // 'X' - bin_lower, // 'b' - bin_upper, // 'B' - hexfloat_lower, // 'a' - hexfloat_upper, // 'A' - exp_lower, // 'e' - exp_upper, // 'E' - fixed_lower, // 'f' - fixed_upper, // 'F' - general_lower, // 'g' - general_upper, // 'G' - chr, // 'c' - string, // 's' - pointer, // 'p' - debug // '?' -}; - -// Format specifiers for built-in and string types. -template struct format_specs { - int width; - int precision; - presentation_type type; - align_t align : 4; - sign_t sign : 3; - bool alt : 1; // Alternate form ('#'). - bool localized : 1; - detail::fill_t fill; - - constexpr format_specs() - : width(0), - precision(-1), - type(presentation_type::none), - align(align::none), - sign(sign::none), - alt(false), - localized(false) {} -}; - -namespace detail { - -enum class arg_id_kind { none, index, name }; - -// An argument reference. -template struct arg_ref { - FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {} - - FMT_CONSTEXPR explicit arg_ref(int index) - : kind(arg_id_kind::index), val(index) {} - FMT_CONSTEXPR explicit arg_ref(basic_string_view name) - : kind(arg_id_kind::name), val(name) {} - - FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& { - kind = arg_id_kind::index; - val.index = idx; - return *this; - } - - arg_id_kind kind; - union value { - FMT_CONSTEXPR value(int idx = 0) : index(idx) {} - FMT_CONSTEXPR value(basic_string_view n) : name(n) {} - - int index; - basic_string_view name; - } val; -}; - -// Format specifiers with width and precision resolved at formatting rather -// than parsing time to allow reusing the same parsed specifiers with -// different sets of arguments (precompilation of format strings). -template -struct dynamic_format_specs : format_specs { - arg_ref width_ref; - arg_ref precision_ref; -}; - -// Converts a character to ASCII. Returns '\0' on conversion failure. -template ::value || - std::is_enum::value)> -constexpr auto to_ascii(Char c) -> char { - return c <= 0xff ? static_cast(c) : '\0'; -} - -// Returns the number of code units in a code point or 1 on error. -template -FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int { - if (const_check(sizeof(Char) != 1)) return 1; - auto c = static_cast(*begin); - return static_cast((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1; -} - -// Return the result via the out param to workaround gcc bug 77539. -template -FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool { - for (out = first; out != last; ++out) { - if (*out == value) return true; - } - return false; -} - -template <> -inline auto find(const char* first, const char* last, char value, - const char*& out) -> bool { - out = static_cast( - std::memchr(first, value, to_unsigned(last - first))); - return out != nullptr; -} - -// Parses the range [begin, end) as an unsigned integer. This function assumes -// that the range is non-empty and the first character is a digit. -template -FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end, - int error_value) noexcept -> int { - FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); - unsigned value = 0, prev = 0; - auto p = begin; - do { - prev = value; - value = value * 10 + unsigned(*p - '0'); - ++p; - } while (p != end && '0' <= *p && *p <= '9'); - auto num_digits = p - begin; - begin = p; - int digits10 = static_cast(sizeof(int) * CHAR_BIT * 3 / 10); - if (num_digits <= digits10) return static_cast(value); - // Check for overflow. - unsigned max = INT_MAX; - return num_digits == digits10 + 1 && - prev * 10ull + unsigned(p[-1] - '0') <= max - ? static_cast(value) - : error_value; -} - -FMT_CONSTEXPR inline auto parse_align(char c) -> align_t { - switch (c) { - case '<': - return align::left; - case '>': - return align::right; - case '^': - return align::center; - } - return align::none; -} - -template constexpr auto is_name_start(Char c) -> bool { - return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_'; -} - -template -FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - Char c = *begin; - if (c >= '0' && c <= '9') { - int index = 0; - if (c != '0') - index = parse_nonnegative_int(begin, end, INT_MAX); - else - ++begin; - if (begin == end || (*begin != '}' && *begin != ':')) - throw_format_error("invalid format string"); - else - handler.on_index(index); - return begin; - } - if (!is_name_start(c)) { - throw_format_error("invalid format string"); - return begin; - } - auto it = begin; - do { - ++it; - } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9'))); - handler.on_name({begin, to_unsigned(it - begin)}); - return it; -} - -template -FMT_CONSTEXPR FMT_INLINE auto parse_arg_id(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - FMT_ASSERT(begin != end, ""); - Char c = *begin; - if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler); - handler.on_auto(); - return begin; -} - -template struct dynamic_spec_id_handler { - basic_format_parse_context& ctx; - arg_ref& ref; - - FMT_CONSTEXPR void on_auto() { - int id = ctx.next_arg_id(); - ref = arg_ref(id); - ctx.check_dynamic_spec(id); - } - FMT_CONSTEXPR void on_index(int id) { - ref = arg_ref(id); - ctx.check_arg_id(id); - ctx.check_dynamic_spec(id); - } - FMT_CONSTEXPR void on_name(basic_string_view id) { - ref = arg_ref(id); - ctx.check_arg_id(id); - } -}; - -// Parses [integer | "{" [arg_id] "}"]. -template -FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end, - int& value, arg_ref& ref, - basic_format_parse_context& ctx) - -> const Char* { - FMT_ASSERT(begin != end, ""); - if ('0' <= *begin && *begin <= '9') { - int val = parse_nonnegative_int(begin, end, -1); - if (val != -1) - value = val; - else - throw_format_error("number is too big"); - } else if (*begin == '{') { - ++begin; - auto handler = dynamic_spec_id_handler{ctx, ref}; - if (begin != end) begin = parse_arg_id(begin, end, handler); - if (begin != end && *begin == '}') return ++begin; - throw_format_error("invalid format string"); - } - return begin; -} - -template -FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end, - int& value, arg_ref& ref, - basic_format_parse_context& ctx) - -> const Char* { - ++begin; - if (begin == end || *begin == '}') { - throw_format_error("invalid precision"); - return begin; - } - return parse_dynamic_spec(begin, end, value, ref, ctx); -} - -enum class state { start, align, sign, hash, zero, width, precision, locale }; - -// Parses standard format specifiers. -template -FMT_CONSTEXPR FMT_INLINE auto parse_format_specs( - const Char* begin, const Char* end, dynamic_format_specs& specs, - basic_format_parse_context& ctx, type arg_type) -> const Char* { - auto c = '\0'; - if (end - begin > 1) { - auto next = to_ascii(begin[1]); - c = parse_align(next) == align::none ? to_ascii(*begin) : '\0'; - } else { - if (begin == end) return begin; - c = to_ascii(*begin); - } - - struct { - state current_state = state::start; - FMT_CONSTEXPR void operator()(state s, bool valid = true) { - if (current_state >= s || !valid) - throw_format_error("invalid format specifier"); - current_state = s; - } - } enter_state; - - using pres = presentation_type; - constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; - struct { - const Char*& begin; - dynamic_format_specs& specs; - type arg_type; - - FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* { - if (!in(arg_type, set)) { - if (arg_type == type::none_type) return begin; - throw_format_error("invalid format specifier"); - } - specs.type = pres_type; - return begin + 1; - } - } parse_presentation_type{begin, specs, arg_type}; - - for (;;) { - switch (c) { - case '<': - case '>': - case '^': - enter_state(state::align); - specs.align = parse_align(c); - ++begin; - break; - case '+': - case '-': - case ' ': - if (arg_type == type::none_type) return begin; - enter_state(state::sign, in(arg_type, sint_set | float_set)); - switch (c) { - case '+': - specs.sign = sign::plus; - break; - case '-': - specs.sign = sign::minus; - break; - case ' ': - specs.sign = sign::space; - break; - } - ++begin; - break; - case '#': - if (arg_type == type::none_type) return begin; - enter_state(state::hash, is_arithmetic_type(arg_type)); - specs.alt = true; - ++begin; - break; - case '0': - enter_state(state::zero); - if (!is_arithmetic_type(arg_type)) { - if (arg_type == type::none_type) return begin; - throw_format_error("format specifier requires numeric argument"); - } - if (specs.align == align::none) { - // Ignore 0 if align is specified for compatibility with std::format. - specs.align = align::numeric; - specs.fill[0] = Char('0'); - } - ++begin; - break; - case '1': - case '2': - case '3': - case '4': - case '5': - case '6': - case '7': - case '8': - case '9': - case '{': - enter_state(state::width); - begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx); - break; - case '.': - if (arg_type == type::none_type) return begin; - enter_state(state::precision, - in(arg_type, float_set | string_set | cstring_set)); - begin = parse_precision(begin, end, specs.precision, specs.precision_ref, - ctx); - break; - case 'L': - if (arg_type == type::none_type) return begin; - enter_state(state::locale, is_arithmetic_type(arg_type)); - specs.localized = true; - ++begin; - break; - case 'd': - return parse_presentation_type(pres::dec, integral_set); - case 'o': - return parse_presentation_type(pres::oct, integral_set); - case 'x': - return parse_presentation_type(pres::hex_lower, integral_set); - case 'X': - return parse_presentation_type(pres::hex_upper, integral_set); - case 'b': - return parse_presentation_type(pres::bin_lower, integral_set); - case 'B': - return parse_presentation_type(pres::bin_upper, integral_set); - case 'a': - return parse_presentation_type(pres::hexfloat_lower, float_set); - case 'A': - return parse_presentation_type(pres::hexfloat_upper, float_set); - case 'e': - return parse_presentation_type(pres::exp_lower, float_set); - case 'E': - return parse_presentation_type(pres::exp_upper, float_set); - case 'f': - return parse_presentation_type(pres::fixed_lower, float_set); - case 'F': - return parse_presentation_type(pres::fixed_upper, float_set); - case 'g': - return parse_presentation_type(pres::general_lower, float_set); - case 'G': - return parse_presentation_type(pres::general_upper, float_set); - case 'c': - if (arg_type == type::bool_type) - throw_format_error("invalid format specifier"); - return parse_presentation_type(pres::chr, integral_set); - case 's': - return parse_presentation_type(pres::string, - bool_set | string_set | cstring_set); - case 'p': - return parse_presentation_type(pres::pointer, pointer_set | cstring_set); - case '?': - return parse_presentation_type(pres::debug, - char_set | string_set | cstring_set); - case '}': - return begin; - default: { - if (*begin == '}') return begin; - // Parse fill and alignment. - auto fill_end = begin + code_point_length(begin); - if (end - fill_end <= 0) { - throw_format_error("invalid format specifier"); - return begin; - } - if (*begin == '{') { - throw_format_error("invalid fill character '{'"); - return begin; - } - auto align = parse_align(to_ascii(*fill_end)); - enter_state(state::align, align != align::none); - specs.fill = {begin, to_unsigned(fill_end - begin)}; - specs.align = align; - begin = fill_end + 1; - } - } - if (begin == end) return begin; - c = to_ascii(*begin); - } -} - -template -FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - struct id_adapter { - Handler& handler; - int arg_id; - - FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); } - FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); } - FMT_CONSTEXPR void on_name(basic_string_view id) { - arg_id = handler.on_arg_id(id); - } - }; - - ++begin; - if (begin == end) return handler.on_error("invalid format string"), end; - if (*begin == '}') { - handler.on_replacement_field(handler.on_arg_id(), begin); - } else if (*begin == '{') { - handler.on_text(begin, begin + 1); - } else { - auto adapter = id_adapter{handler, 0}; - begin = parse_arg_id(begin, end, adapter); - Char c = begin != end ? *begin : Char(); - if (c == '}') { - handler.on_replacement_field(adapter.arg_id, begin); - } else if (c == ':') { - begin = handler.on_format_specs(adapter.arg_id, begin + 1, end); - if (begin == end || *begin != '}') - return handler.on_error("unknown format specifier"), end; - } else { - return handler.on_error("missing '}' in format string"), end; - } - } - return begin + 1; -} - -template -FMT_CONSTEXPR FMT_INLINE void parse_format_string( - basic_string_view format_str, Handler&& handler) { - auto begin = format_str.data(); - auto end = begin + format_str.size(); - if (end - begin < 32) { - // Use a simple loop instead of memchr for small strings. - const Char* p = begin; - while (p != end) { - auto c = *p++; - if (c == '{') { - handler.on_text(begin, p - 1); - begin = p = parse_replacement_field(p - 1, end, handler); - } else if (c == '}') { - if (p == end || *p != '}') - return handler.on_error("unmatched '}' in format string"); - handler.on_text(begin, p); - begin = ++p; - } - } - handler.on_text(begin, end); - return; - } - struct writer { - FMT_CONSTEXPR void operator()(const Char* from, const Char* to) { - if (from == to) return; - for (;;) { - const Char* p = nullptr; - if (!find(from, to, Char('}'), p)) - return handler_.on_text(from, to); - ++p; - if (p == to || *p != '}') - return handler_.on_error("unmatched '}' in format string"); - handler_.on_text(from, p); - from = p + 1; - } - } - Handler& handler_; - } write = {handler}; - while (begin != end) { - // Doing two passes with memchr (one for '{' and another for '}') is up to - // 2.5x faster than the naive one-pass implementation on big format strings. - const Char* p = begin; - if (*begin != '{' && !find(begin + 1, end, Char('{'), p)) - return write(begin, end); - write(begin, p); - begin = parse_replacement_field(p, end, handler); - } -} - -template ::value> struct strip_named_arg { - using type = T; -}; -template struct strip_named_arg { - using type = remove_cvref_t; -}; - -template -FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx) - -> decltype(ctx.begin()) { - using char_type = typename ParseContext::char_type; - using context = buffer_context; - using mapped_type = conditional_t< - mapped_type_constant::value != type::custom_type, - decltype(arg_mapper().map(std::declval())), - typename strip_named_arg::type>; -// LAMMPS customization. Fails to compile with (some) Intel compilers -#if defined(__cpp_if_constexpr) && 1 - if constexpr (std::is_default_constructible< - formatter>::value) { - return formatter().parse(ctx); - } else { - type_is_unformattable_for _; - return ctx.begin(); - } -#else - return formatter().parse(ctx); -#endif -} - -// Checks char specs and returns true iff the presentation type is char-like. -template -FMT_CONSTEXPR auto check_char_specs(const format_specs& specs) -> bool { - if (specs.type != presentation_type::none && - specs.type != presentation_type::chr && - specs.type != presentation_type::debug) { - return false; - } - if (specs.align == align::numeric || specs.sign != sign::none || specs.alt) - throw_format_error("invalid format specifier for char"); - return true; -} - -#if FMT_USE_NONTYPE_TEMPLATE_ARGS -template -constexpr auto get_arg_index_by_name(basic_string_view name) -> int { - if constexpr (is_statically_named_arg()) { - if (name == T::name) return N; - } - if constexpr (sizeof...(Args) > 0) - return get_arg_index_by_name(name); - (void)name; // Workaround an MSVC bug about "unused" parameter. - return -1; -} -#endif - -template -FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view name) -> int { -#if FMT_USE_NONTYPE_TEMPLATE_ARGS - if constexpr (sizeof...(Args) > 0) - return get_arg_index_by_name<0, Args...>(name); -#endif - (void)name; - return -1; -} - -template class format_string_checker { - private: - using parse_context_type = compile_parse_context; - static constexpr int num_args = sizeof...(Args); - - // Format specifier parsing function. - // In the future basic_format_parse_context will replace compile_parse_context - // here and will use is_constant_evaluated and downcasting to access the data - // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1. - using parse_func = const Char* (*)(parse_context_type&); - - type types_[num_args > 0 ? static_cast(num_args) : 1]; - parse_context_type context_; - parse_func parse_funcs_[num_args > 0 ? static_cast(num_args) : 1]; - - public: - explicit FMT_CONSTEXPR format_string_checker(basic_string_view fmt) - : types_{mapped_type_constant>::value...}, - context_(fmt, num_args, types_), - parse_funcs_{&parse_format_specs...} {} - - FMT_CONSTEXPR void on_text(const Char*, const Char*) {} - - FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); } - FMT_CONSTEXPR auto on_arg_id(int id) -> int { - return context_.check_arg_id(id), id; - } - FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { -#if FMT_USE_NONTYPE_TEMPLATE_ARGS - auto index = get_arg_index_by_name(id); - if (index < 0) on_error("named argument is not found"); - return index; -#else - (void)id; - on_error("compile-time checks for named arguments require C++20 support"); - return 0; -#endif - } - - FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) { - on_format_specs(id, begin, begin); // Call parse() on empty specs. - } - - FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*) - -> const Char* { - context_.advance_to(begin); - // id >= 0 check is a workaround for gcc 10 bug (#2065). - return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin; - } - - FMT_CONSTEXPR void on_error(const char* message) { - throw_format_error(message); - } -}; - -// Reports a compile-time error if S is not a valid format string. -template ::value)> -FMT_INLINE void check_format_string(const S&) { -#ifdef FMT_ENFORCE_COMPILE_STRING - static_assert(is_compile_string::value, - "FMT_ENFORCE_COMPILE_STRING requires all format strings to use " - "FMT_STRING."); -#endif -} -template ::value)> -void check_format_string(S format_str) { - using char_t = typename S::char_type; - FMT_CONSTEXPR auto s = basic_string_view(format_str); - using checker = format_string_checker...>; - FMT_CONSTEXPR bool error = (parse_format_string(s, checker(s)), true); - ignore_unused(error); -} - -template struct vformat_args { - using type = basic_format_args< - basic_format_context>, Char>>; -}; -template <> struct vformat_args { - using type = format_args; -}; - -// Use vformat_args and avoid type_identity to keep symbols short. -template -void vformat_to(buffer& buf, basic_string_view fmt, - typename vformat_args::type args, locale_ref loc = {}); - -FMT_API void vprint_mojibake(std::FILE*, string_view, format_args); -#ifndef _WIN32 -inline void vprint_mojibake(std::FILE*, string_view, format_args) {} -#endif -} // namespace detail - -FMT_BEGIN_EXPORT - -// A formatter specialization for natively supported types. -template -struct formatter::value != - detail::type::custom_type>> { - private: - detail::dynamic_format_specs specs_; - - public: - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* { - auto type = detail::type_constant::value; - auto end = - detail::parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, type); - if (type == detail::type::char_type) detail::check_char_specs(specs_); - return end; - } - - template ::value, - FMT_ENABLE_IF(U == detail::type::string_type || - U == detail::type::cstring_type || - U == detail::type::char_type)> - FMT_CONSTEXPR void set_debug_format(bool set = true) { - specs_.type = set ? presentation_type::debug : presentation_type::none; - } - - template - FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const - -> decltype(ctx.out()); -}; - -template struct runtime_format_string { - basic_string_view str; -}; - -/** A compile-time format string. */ -template class basic_format_string { - private: - basic_string_view str_; - - public: - template >::value)> - FMT_CONSTEVAL FMT_INLINE basic_format_string(const S& s) : str_(s) { - static_assert( - detail::count< - (std::is_base_of>::value && - std::is_reference::value)...>() == 0, - "passing views as lvalues is disallowed"); -#ifdef FMT_HAS_CONSTEVAL - if constexpr (detail::count_named_args() == - detail::count_statically_named_args()) { - using checker = - detail::format_string_checker...>; - detail::parse_format_string(str_, checker(s)); - } -#else - detail::check_format_string(s); -#endif - } - basic_format_string(runtime_format_string fmt) : str_(fmt.str) {} - - FMT_INLINE operator basic_string_view() const { return str_; } - FMT_INLINE auto get() const -> basic_string_view { return str_; } -}; - -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 -// Workaround broken conversion on older gcc. -template using format_string = string_view; -inline auto runtime(string_view s) -> string_view { return s; } -#else -template -using format_string = basic_format_string...>; -/** - \rst - Creates a runtime format string. - - **Example**:: - - // Check format string at runtime instead of compile-time. - fmt::print(fmt::runtime("{:d}"), "I am not a number"); - \endrst - */ -inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; } -#endif - -FMT_API auto vformat(string_view fmt, format_args args) -> basic_string; - -/** - \rst - Formats ``args`` according to specifications in ``fmt`` and returns the result - as a string. - - **Example**:: - - #include - std::string message = fmt::format("The answer is {}.", 42); - \endrst -*/ -template -FMT_NODISCARD FMT_INLINE auto format(format_string fmt, T&&... args) - -> basic_string { - return vformat(fmt, fmt::make_format_args(args...)); -} - -/** Formats a string and writes the output to ``out``. */ -template ::value)> -auto vformat_to(OutputIt out, string_view fmt, format_args args) -> OutputIt { - auto&& buf = detail::get_buffer(out); - detail::vformat_to(buf, fmt, args, {}); - return detail::get_iterator(buf, out); -} - -/** - \rst - Formats ``args`` according to specifications in ``fmt``, writes the result to - the output iterator ``out`` and returns the iterator past the end of the output - range. `format_to` does not append a terminating null character. - - **Example**:: - - auto out = std::vector(); - fmt::format_to(fmt::back_inserter(out), "{}", 42); - \endrst - */ -template ::value)> -FMT_INLINE auto format_to(OutputIt out, format_string fmt, T&&... args) - -> OutputIt { - return vformat_to(out, fmt, fmt::make_format_args(args...)); -} - -template struct format_to_n_result { - /** Iterator past the end of the output range. */ - OutputIt out; - /** Total (not truncated) output size. */ - size_t size; -}; - -template ::value)> -auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args) - -> format_to_n_result { - using traits = detail::fixed_buffer_traits; - auto buf = detail::iterator_buffer(out, n); - detail::vformat_to(buf, fmt, args, {}); - return {buf.out(), buf.count()}; -} - -/** - \rst - Formats ``args`` according to specifications in ``fmt``, writes up to ``n`` - characters of the result to the output iterator ``out`` and returns the total - (not truncated) output size and the iterator past the end of the output range. - `format_to_n` does not append a terminating null character. - \endrst - */ -template ::value)> -FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string fmt, - T&&... args) -> format_to_n_result { - return vformat_to_n(out, n, fmt, fmt::make_format_args(args...)); -} - -/** Returns the number of chars in the output of ``format(fmt, args...)``. */ -template -FMT_NODISCARD FMT_INLINE auto formatted_size(format_string fmt, - T&&... args) -> size_t { - auto buf = detail::counting_buffer<>(); - detail::vformat_to(buf, fmt, fmt::make_format_args(args...), {}); - return buf.count(); -} - -FMT_API void vprint(string_view fmt, format_args args); -FMT_API void vprint(std::FILE* f, string_view fmt, format_args args); - -/** - \rst - Formats ``args`` according to specifications in ``fmt`` and writes the output - to ``stdout``. - - **Example**:: - - fmt::print("Elapsed time: {0:.2f} seconds", 1.23); - \endrst - */ -template -FMT_INLINE void print(format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - return detail::is_utf8() ? vprint(fmt, vargs) - : detail::vprint_mojibake(stdout, fmt, vargs); -} - -/** - \rst - Formats ``args`` according to specifications in ``fmt`` and writes the - output to the file ``f``. - - **Example**:: - - fmt::print(stderr, "Don't {}!", "panic"); - \endrst - */ -template -FMT_INLINE void print(std::FILE* f, format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - return detail::is_utf8() ? vprint(f, fmt, vargs) - : detail::vprint_mojibake(f, fmt, vargs); -} - -/** - Formats ``args`` according to specifications in ``fmt`` and writes the - output to the file ``f`` followed by a newline. - */ -template -FMT_INLINE void println(std::FILE* f, format_string fmt, T&&... args) { - return fmt::print(f, "{}\n", fmt::format(fmt, std::forward(args)...)); -} - -/** - Formats ``args`` according to specifications in ``fmt`` and writes the output - to ``stdout`` followed by a newline. - */ -template -FMT_INLINE void println(format_string fmt, T&&... args) { - return fmt::println(stdout, fmt, std::forward(args)...); -} - -FMT_END_EXPORT -FMT_GCC_PRAGMA("GCC pop_options") -FMT_END_NAMESPACE - -#ifdef FMT_HEADER_ONLY -# include "format.h" -#endif -#endif // FMT_CORE_H_ +#include "format.h" diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index 8da1c17f36..a887483b6f 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -8,17 +8,19 @@ #ifndef FMT_FORMAT_INL_H_ #define FMT_FORMAT_INL_H_ -#include -#include // errno -#include -#include -#include +#ifndef FMT_MODULE +# include +# include // errno +# include +# include +# include -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR -# include +# if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +# include +# endif #endif -#if defined(_WIN32) && !defined(FMT_WINDOWS_NO_WCHAR) +#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE) # include // _isatty #endif @@ -52,7 +54,7 @@ FMT_FUNC void format_error_code(detail::buffer& out, int error_code, ++error_code_size; } error_code_size += detail::to_unsigned(detail::count_digits(abs_value)); - auto it = buffer_appender(out); + auto it = appender(out); if (message.size() <= inline_buffer_size - error_code_size) fmt::format_to(it, FMT_STRING("{}{}"), message, SEP); fmt::format_to(it, FMT_STRING("{}{}"), ERROR_STR, error_code); @@ -109,8 +111,12 @@ template FMT_FUNC Char decimal_point_impl(locale_ref) { #endif FMT_FUNC auto write_loc(appender out, loc_value value, - const format_specs<>& specs, locale_ref loc) -> bool { -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR + const format_specs& specs, locale_ref loc) -> bool { +#ifdef FMT_STATIC_THOUSANDS_SEPARATOR + value.visit(loc_writer<>{ + out, specs, std::string(1, FMT_STATIC_THOUSANDS_SEPARATOR), "\3", "."}); + return true; +#else auto locale = loc.get(); // We cannot use the num_put facet because it may produce output in // a wrong encoding. @@ -119,11 +125,10 @@ FMT_FUNC auto write_loc(appender out, loc_value value, return std::use_facet(locale).put(out, value, specs); return facet(locale).put(out, value, specs); #endif - return false; } } // namespace detail -FMT_FUNC void throw_format_error(const char* message) { +FMT_FUNC void report_error(const char* message) { FMT_THROW(format_error(message)); } @@ -138,7 +143,7 @@ template format_facet::format_facet(Locale& loc) { template <> FMT_API FMT_FUNC auto format_facet::do_put( - appender out, loc_value val, const format_specs<>& specs) const -> bool { + appender out, loc_value val, const format_specs& specs) const -> bool { return val.visit( detail::loc_writer<>{out, specs, separator_, grouping_, decimal_point_}); } @@ -1411,7 +1416,7 @@ FMT_FUNC void format_system_error(detail::buffer& out, int error_code, const char* message) noexcept { FMT_TRY { auto ec = std::error_code(error_code, std::generic_category()); - write(std::back_inserter(out), std::system_error(ec, message).what()); + detail::write(appender(out), std::system_error(ec, message).what()); return; } FMT_CATCH(...) {} @@ -1432,7 +1437,241 @@ FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string { } namespace detail { -#if !defined(_WIN32) || defined(FMT_WINDOWS_NO_WCHAR) + +template struct span { + T* data; + size_t size; +}; + +template auto flockfile(F* f) -> decltype(_lock_file(f)) { + _lock_file(f); +} +template auto funlockfile(F* f) -> decltype(_unlock_file(f)) { + _unlock_file(f); +} + +#ifndef getc_unlocked +template auto getc_unlocked(F* f) -> decltype(_fgetc_nolock(f)) { + return _fgetc_nolock(f); +} +#endif + +template +struct has_flockfile : std::false_type {}; + +template +struct has_flockfile()))>> + : std::true_type {}; + +// A FILE wrapper. F is FILE defined as a template parameter to make system API +// detection work. +template class file_base { + public: + F* file_; + + public: + file_base(F* file) : file_(file) {} + operator F*() const { return file_; } + + // Reads a code unit from the stream. + auto get() -> int { + int result = getc_unlocked(file_); + if (result == EOF && ferror(file_) != 0) + FMT_THROW(system_error(errno, FMT_STRING("getc failed"))); + return result; + } + + // Puts the code unit back into the stream buffer. + void unget(char c) { + if (ungetc(c, file_) == EOF) + FMT_THROW(system_error(errno, FMT_STRING("ungetc failed"))); + } + + void flush() { fflush(this->file_); } +}; + +// A FILE wrapper for glibc. +template class glibc_file : public file_base { + private: + enum { + line_buffered = 0x200, // _IO_LINE_BUF + unbuffered = 2 // _IO_UNBUFFERED + }; + + public: + using file_base::file_base; + + auto is_buffered() const -> bool { + return (this->file_->_flags & unbuffered) == 0; + } + + void init_buffer() { + if (this->file_->_IO_write_ptr) return; + // Force buffer initialization by placing and removing a char in a buffer. + putc_unlocked(0, this->file_); + --this->file_->_IO_write_ptr; + } + + // Returns the file's read buffer. + auto get_read_buffer() const -> span { + auto ptr = this->file_->_IO_read_ptr; + return {ptr, to_unsigned(this->file_->_IO_read_end - ptr)}; + } + + // Returns the file's write buffer. + auto get_write_buffer() const -> span { + auto ptr = this->file_->_IO_write_ptr; + return {ptr, to_unsigned(this->file_->_IO_buf_end - ptr)}; + } + + void advance_write_buffer(size_t size) { this->file_->_IO_write_ptr += size; } + + bool needs_flush() const { + if ((this->file_->_flags & line_buffered) == 0) return false; + char* end = this->file_->_IO_write_end; + return memchr(end, '\n', to_unsigned(this->file_->_IO_write_ptr - end)); + } + + void flush() { fflush_unlocked(this->file_); } +}; + +// A FILE wrapper for Apple's libc. +template class apple_file : public file_base { + private: + enum { + line_buffered = 1, // __SNBF + unbuffered = 2 // __SLBF + }; + + public: + using file_base::file_base; + + auto is_buffered() const -> bool { + return (this->file_->_flags & unbuffered) == 0; + } + + void init_buffer() { + if (this->file_->_p) return; + // Force buffer initialization by placing and removing a char in a buffer. + putc_unlocked(0, this->file_); + --this->file_->_p; + ++this->file_->_w; + } + + auto get_read_buffer() const -> span { + return {reinterpret_cast(this->file_->_p), + to_unsigned(this->file_->_r)}; + } + + auto get_write_buffer() const -> span { + return {reinterpret_cast(this->file_->_p), + to_unsigned(this->file_->_bf._base + this->file_->_bf._size - + this->file_->_p)}; + } + + void advance_write_buffer(size_t size) { + this->file_->_p += size; + this->file_->_w -= size; + } + + bool needs_flush() const { + if ((this->file_->_flags & line_buffered) == 0) return false; + return memchr(this->file_->_p + this->file_->_w, '\n', + to_unsigned(-this->file_->_w)); + } +}; + +// A fallback FILE wrapper. +template class fallback_file : public file_base { + private: + char next_; // The next unconsumed character in the buffer. + bool has_next_ = false; + + public: + using file_base::file_base; + + auto is_buffered() const -> bool { return false; } + auto needs_flush() const -> bool { return false; } + void init_buffer() {} + + auto get_read_buffer() const -> span { + return {&next_, has_next_ ? 1u : 0u}; + } + + auto get_write_buffer() const -> span { return {nullptr, 0}; } + + void advance_write_buffer(size_t) {} + + auto get() -> int { + has_next_ = false; + return file_base::get(); + } + + void unget(char c) { + file_base::unget(c); + next_ = c; + has_next_ = true; + } +}; + +#ifndef FMT_USE_FALLBACK_FILE +# define FMT_USE_FALLBACK_FILE 1 +#endif + +template +auto get_file(F* f, int) -> apple_file { + return f; +} +template +inline auto get_file(F* f, int) -> glibc_file { + return f; +} + +inline auto get_file(FILE* f, ...) -> fallback_file { return f; } + +using file_ref = decltype(get_file(static_cast(nullptr), 0)); + +template +class file_print_buffer : public buffer { + public: + explicit file_print_buffer(F*) : buffer(nullptr, size_t()) {} +}; + +template +class file_print_buffer::value>> + : public buffer { + private: + file_ref file_; + + static void grow(buffer& base, size_t) { + auto& self = static_cast(base); + self.file_.advance_write_buffer(self.size()); + if (self.file_.get_write_buffer().size == 0) self.file_.flush(); + auto buf = self.file_.get_write_buffer(); + FMT_ASSERT(buf.size > 0, ""); + self.set(buf.data, buf.size); + self.clear(); + } + + public: + explicit file_print_buffer(F* f) : buffer(grow, size_t()), file_(f) { + flockfile(f); + file_.init_buffer(); + auto buf = file_.get_write_buffer(); + set(buf.data, buf.size); + } + ~file_print_buffer() { + file_.advance_write_buffer(size()); + bool flush = file_.needs_flush(); + F* f = file_; // Make funlockfile depend on the template parameter F + funlockfile(f); // for the system API detection to work. + if (flush) fflush(file_); + } +}; + +#if !defined(_WIN32) || defined(FMT_USE_WRITE_CONSOLE) FMT_FUNC auto write_console(int, string_view) -> bool { return false; } #else using dword = conditional_t; @@ -1448,15 +1687,17 @@ FMT_FUNC bool write_console(int fd, string_view text) { #ifdef _WIN32 // Print assuming legacy (non-Unicode) encoding. -FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args) { +FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args, + bool newline) { auto buffer = memory_buffer(); detail::vformat_to(buffer, fmt, args); + if (newline) buffer.push_back('\n'); fwrite_fully(buffer.data(), buffer.size(), f); } #endif FMT_FUNC void print(std::FILE* f, string_view text) { -#ifdef _WIN32 +#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE) int fd = _fileno(f); if (_isatty(fd)) { std::fflush(f); @@ -1467,12 +1708,26 @@ FMT_FUNC void print(std::FILE* f, string_view text) { } } // namespace detail -FMT_FUNC void vprint(std::FILE* f, string_view fmt, format_args args) { +FMT_FUNC void vprint_buffered(std::FILE* f, string_view fmt, format_args args) { auto buffer = memory_buffer(); detail::vformat_to(buffer, fmt, args); detail::print(f, {buffer.data(), buffer.size()}); } +FMT_FUNC void vprint(std::FILE* f, string_view fmt, format_args args) { + if (!detail::file_ref(f).is_buffered() || !detail::has_flockfile<>()) + return vprint_buffered(f, fmt, args); + auto&& buffer = detail::file_print_buffer<>(f); + return detail::vformat_to(buffer, fmt, args); +} + +FMT_FUNC void vprintln(std::FILE* f, string_view fmt, format_args args) { + auto buffer = memory_buffer(); + detail::vformat_to(buffer, fmt, args); + buffer.push_back('\n'); + detail::print(f, {buffer.data(), buffer.size()}); +} + FMT_FUNC void vprint(string_view fmt, format_args args) { vprint(stdout, fmt, args); } diff --git a/src/fmt/format.h b/src/fmt/format.h index 8cdf95b7bd..67f0ab739b 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -33,31 +33,39 @@ #ifndef FMT_FORMAT_H_ #define FMT_FORMAT_H_ -#include // std::signbit -#include // uint32_t -#include // std::memcpy -#include // std::initializer_list -#include -#include // std::numeric_limits -#include // std::uninitialized_copy -#include // std::runtime_error -#include // std::system_error - -#ifdef __cpp_lib_bit_cast -# include // std::bit_cast +#ifndef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES +# define _LIBCPP_REMOVE_TRANSITIVE_INCLUDES +# define FMT_REMOVE_TRANSITIVE_INCLUDES #endif -#include "core.h" +#include "base.h" + +#ifndef FMT_MODULE +# include // std::signbit +# include // uint32_t +# include // std::memcpy +# include // std::initializer_list +# include // std::numeric_limits +# if defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI) +// Workaround for pre gcc 5 libstdc++. +# include // std::allocator_traits +# endif +# include // std::runtime_error +# include // std::string +# include // std::system_error + +// Checking FMT_CPLUSPLUS for warning suppression in MSVC. +# if FMT_HAS_INCLUDE() && FMT_CPLUSPLUS > 201703L +# include // std::bit_cast +# endif // libc++ supports string_view in pre-c++17. -#if FMT_HAS_INCLUDE() && \ - (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION)) -# include -# define FMT_USE_STRING_VIEW -#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L -# include -# define FMT_USE_EXPERIMENTAL_STRING_VIEW -#endif +# if FMT_HAS_INCLUDE() && \ + (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION)) +# include +# define FMT_USE_STRING_VIEW +# endif +#endif // FMT_MODULE #if defined __cpp_inline_variables && __cpp_inline_variables >= 201606L # define FMT_INLINE_VARIABLE inline @@ -65,17 +73,6 @@ # define FMT_INLINE_VARIABLE #endif -#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough) -# define FMT_FALLTHROUGH [[fallthrough]] -#elif defined(__clang__) -# define FMT_FALLTHROUGH [[clang::fallthrough]] -#elif FMT_GCC_VERSION >= 700 && \ - (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520) -# define FMT_FALLTHROUGH [[gnu::fallthrough]] -#else -# define FMT_FALLTHROUGH -#endif - #ifndef FMT_NO_UNIQUE_ADDRESS # if FMT_CPLUSPLUS >= 202002L # if FMT_HAS_CPP_ATTRIBUTE(no_unique_address) @@ -109,6 +106,13 @@ # define FMT_NOINLINE #endif +namespace std { +template <> struct iterator_traits { + using iterator_category = output_iterator_tag; + using value_type = char; +}; +} // namespace std + #ifndef FMT_THROW # if FMT_EXCEPTIONS # if FMT_MSC_VERSION || defined(__NVCC__) @@ -132,14 +136,6 @@ FMT_END_NAMESPACE # endif #endif -#if FMT_EXCEPTIONS -# define FMT_TRY try -# define FMT_CATCH(x) catch (x) -#else -# define FMT_TRY if (true) -# define FMT_CATCH(x) if (false) -#endif - #ifndef FMT_MAYBE_UNUSED # if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused) # define FMT_MAYBE_UNUSED [[maybe_unused]] @@ -273,19 +269,12 @@ inline auto ctzll(uint64_t x) -> int { FMT_END_NAMESPACE #endif -namespace std { -template <> struct iterator_traits { - using value_type = void; - using iterator_category = std::output_iterator_tag; -}; -template -struct iterator_traits> { - using value_type = void; - using iterator_category = std::output_iterator_tag; -}; -} // namespace std - FMT_BEGIN_NAMESPACE + +template +struct is_contiguous> + : std::true_type {}; + namespace detail { FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) { @@ -297,25 +286,10 @@ FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) { #if defined(FMT_USE_STRING_VIEW) template using std_string_view = std::basic_string_view; -#elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW) -template -using std_string_view = std::experimental::basic_string_view; #else template struct std_string_view {}; #endif -template struct string_literal { - static constexpr CharT value[sizeof...(C)] = {C...}; - constexpr operator basic_string_view() const { - return {value, sizeof...(C)}; - } -}; - -#if FMT_CPLUSPLUS < 201703L -template -constexpr CharT string_literal::value[sizeof...(C)]; -#endif - // Implementation of std::bit_cast for pre-C++20. template FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To { @@ -472,7 +446,8 @@ template constexpr auto num_bits() -> int { } // std::numeric_limits::digits may return 0 for 128-bit ints. template <> constexpr auto num_bits() -> int { return 128; } -template <> constexpr auto num_bits() -> int { return 128; } +template <> constexpr auto num_bits() -> int { return 128; } +template <> constexpr auto num_bits() -> int { return 128; } // A heterogeneous bit_cast used for converting 96-bit long double to uint128_t // and 128-bit pointers to uint128_fallback. @@ -524,52 +499,6 @@ FMT_INLINE void assume(bool condition) { #endif } -// Extracts a reference to the container from back_insert_iterator. -template -inline auto get_container(std::back_insert_iterator it) - -> Container& { - using base = std::back_insert_iterator; - struct accessor : base { - accessor(base b) : base(b) {} - using base::container; - }; - return *accessor(it).container; -} - -template -FMT_CONSTEXPR auto copy_str(InputIt begin, InputIt end, OutputIt out) - -> OutputIt { - while (begin != end) *out++ = static_cast(*begin++); - return out; -} - -template , U>::value&& is_char::value)> -FMT_CONSTEXPR auto copy_str(T* begin, T* end, U* out) -> U* { - if (is_constant_evaluated()) return copy_str(begin, end, out); - auto size = to_unsigned(end - begin); - if (size > 0) memcpy(out, begin, size * sizeof(U)); - return out + size; -} - -template -auto copy_str(InputIt begin, InputIt end, appender out) -> appender { - get_container(out).append(begin, end); - return out; -} -template -auto copy_str(InputIt begin, InputIt end, back_insert_iterator out) - -> back_insert_iterator { - get_container(out).append(begin, end); - return out; -} - -template -FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt { - return detail::copy_str(rng.begin(), rng.end(), out); -} - // An approximation of iterator_t for pre-C++20 systems. template using iterator_t = decltype(std::begin(std::declval())); @@ -587,21 +516,22 @@ inline auto get_data(Container& c) -> typename Container::value_type* { // Attempts to reserve space for n extra characters in the output range. // Returns a pointer to the reserved range or a reference to it. -template ::value)> +template ::value&& + is_contiguous::value)> #if FMT_CLANG_VERSION >= 307 && !FMT_ICC_VERSION __attribute__((no_sanitize("undefined"))) #endif inline auto -reserve(std::back_insert_iterator it, size_t n) -> - typename Container::value_type* { - Container& c = get_container(it); +reserve(OutputIt it, size_t n) -> typename OutputIt::value_type* { + auto& c = get_container(it); size_t size = c.size(); c.resize(size + n); return get_data(c) + size; } template -inline auto reserve(buffer_appender it, size_t n) -> buffer_appender { +inline auto reserve(basic_appender it, size_t n) -> basic_appender { buffer& buf = get_container(it); buf.try_reserve(buf.size() + n); return it; @@ -620,18 +550,21 @@ template constexpr auto to_pointer(OutputIt, size_t) -> T* { return nullptr; } -template auto to_pointer(buffer_appender it, size_t n) -> T* { +template auto to_pointer(basic_appender it, size_t n) -> T* { buffer& buf = get_container(it); auto size = buf.size(); + buf.try_reserve(size + n); if (buf.capacity() < size + n) return nullptr; buf.try_resize(size + n); return buf.data() + size; } -template ::value)> -inline auto base_iterator(std::back_insert_iterator it, - typename Container::value_type*) - -> std::back_insert_iterator { +template ::value&& + is_contiguous::value)> +inline auto base_iterator(OutputIt it, + typename OutputIt::container_type::value_type*) + -> OutputIt { return it; } @@ -657,16 +590,10 @@ FMT_CONSTEXPR20 auto fill_n(T* out, Size count, char value) -> T* { return out + count; } -#ifdef __cpp_char8_t -using char8_type = char8_t; -#else -enum char8_type : unsigned char {}; -#endif - template -FMT_CONSTEXPR FMT_NOINLINE auto copy_str_noinline(InputIt begin, InputIt end, - OutputIt out) -> OutputIt { - return copy_str(begin, end, out); +FMT_CONSTEXPR FMT_NOINLINE auto copy_noinline(InputIt begin, InputIt end, + OutputIt out) -> OutputIt { + return copy(begin, end, out); } // A public domain branchless UTF-8 decoder by Christopher Wellons: @@ -747,7 +674,7 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) { } if (auto num_chars_left = s.data() + s.size() - p) { char buf[2 * block_size - 1] = {}; - copy_str(p, p + num_chars_left, buf); + copy(p, p + num_chars_left, buf); const char* buf_ptr = buf; do { auto end = decode(buf_ptr, p); @@ -798,11 +725,6 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t { return num_code_points; } -inline auto compute_width(basic_string_view s) -> size_t { - return compute_width( - string_view(reinterpret_cast(s.data()), s.size())); -} - template inline auto code_point_index(basic_string_view s, size_t n) -> size_t { size_t size = s.size(); @@ -824,12 +746,6 @@ inline auto code_point_index(string_view s, size_t n) -> size_t { return result; } -inline auto code_point_index(basic_string_view s, size_t n) - -> size_t { - return code_point_index( - string_view(reinterpret_cast(s.data()), s.size()), n); -} - template struct is_integral : std::is_integral {}; template <> struct is_integral : std::true_type {}; template <> struct is_integral : std::true_type {}; @@ -855,28 +771,22 @@ using is_integer = # define FMT_USE_LONG_DOUBLE 1 #endif -#ifndef FMT_USE_FLOAT128 -# ifdef __clang__ -// Clang emulates GCC, so it has to appear early. -# if FMT_HAS_INCLUDE() -# define FMT_USE_FLOAT128 1 -# endif -# elif defined(__GNUC__) -// GNU C++: -# if defined(_GLIBCXX_USE_FLOAT128) && !defined(__STRICT_ANSI__) -# define FMT_USE_FLOAT128 1 -# endif -# endif -# ifndef FMT_USE_FLOAT128 -# define FMT_USE_FLOAT128 0 -# endif +#if defined(FMT_USE_FLOAT128) +// Use the provided definition. +#elif FMT_CLANG_VERSION && FMT_HAS_INCLUDE() +# define FMT_USE_FLOAT128 1 +#elif FMT_GCC_VERSION && defined(_GLIBCXX_USE_FLOAT128) && \ + !defined(__STRICT_ANSI__) +# define FMT_USE_FLOAT128 1 +#else +# define FMT_USE_FLOAT128 0 #endif - #if FMT_USE_FLOAT128 using float128 = __float128; #else using float128 = void; #endif + template using is_float128 = std::is_same; template @@ -895,20 +805,6 @@ using is_double_double = bool_constant::digits == 106>; # define FMT_USE_FULL_CACHE_DRAGONBOX 0 #endif -template -template -void buffer::append(const U* begin, const U* end) { - while (begin != end) { - auto count = to_unsigned(end - begin); - try_reserve(size_ + count); - auto free_cap = capacity_ - size_; - if (free_cap < count) count = free_cap; - std::uninitialized_copy_n(begin, count, ptr_ + size_); - size_ += count; - begin += count; - } -} - template struct is_locale : std::false_type {}; template @@ -922,29 +818,21 @@ FMT_BEGIN_EXPORT enum { inline_buffer_size = 500 }; /** - \rst - A dynamically growing memory buffer for trivially copyable/constructible types - with the first ``SIZE`` elements stored in the object itself. - - You can use the ``memory_buffer`` type alias for ``char`` instead. - - **Example**:: - - auto out = fmt::memory_buffer(); - fmt::format_to(std::back_inserter(out), "The answer is {}.", 42); - - This will append the following output to the ``out`` object: - - .. code-block:: none - - The answer is 42. - - The output can be converted to an ``std::string`` with ``to_string(out)``. - \endrst + * A dynamically growing memory buffer for trivially copyable/constructible + * types with the first `SIZE` elements stored in the object itself. Most + * commonly used via the `memory_buffer` alias for `char`. + * + * **Example**: + * + * auto out = fmt::memory_buffer(); + * fmt::format_to(std::back_inserter(out), "The answer is {}.", 42); + * + * This will append "The answer is 42." to `out`. The buffer content can be + * converted to `std::string` with `to_string(out)`. */ template > -class basic_memory_buffer final : public detail::buffer { +class basic_memory_buffer : public detail::buffer { private: T store_[SIZE]; @@ -957,7 +845,6 @@ class basic_memory_buffer final : public detail::buffer { if (data != store_) alloc_.deallocate(data, this->capacity()); } - protected: static FMT_CONSTEXPR20 void grow(detail::buffer& buf, size_t size) { detail::abort_fuzzing_if(size > 5000); auto& self = static_cast(buf); @@ -970,12 +857,11 @@ class basic_memory_buffer final : public detail::buffer { else if (new_capacity > max_size) new_capacity = size > max_size ? size : max_size; T* old_data = buf.data(); - T* new_data = - std::allocator_traits::allocate(self.alloc_, new_capacity); + T* new_data = self.alloc_.allocate(new_capacity); // Suppress a bogus -Wstringop-overflow in gcc 13.1 (#3481). detail::assume(buf.size() <= new_capacity); // The following code doesn't throw, so the raw pointer above doesn't leak. - std::uninitialized_copy_n(old_data, buf.size(), new_data); + memcpy(new_data, old_data, buf.size() * sizeof(T)); self.set(new_data, new_capacity); // deallocate must not throw according to the standard, but even if it does, // the buffer already uses the new storage and will deallocate it in @@ -1003,7 +889,7 @@ class basic_memory_buffer final : public detail::buffer { size_t size = other.size(), capacity = other.capacity(); if (data == other.store_) { this->set(store_, capacity); - detail::copy_str(other.store_, other.store_ + size, store_); + detail::copy(other.store_, other.store_ + size, store_); } else { this->set(data, capacity); // Set pointer to the inline array so that delete is not called @@ -1015,22 +901,14 @@ class basic_memory_buffer final : public detail::buffer { } public: - /** - \rst - Constructs a :class:`fmt::basic_memory_buffer` object moving the content - of the other object to it. - \endrst - */ + /// Constructs a `basic_memory_buffer` object moving the content of the other + /// object to it. FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept : detail::buffer(grow) { move(other); } - /** - \rst - Moves the content of the other ``basic_memory_buffer`` object to this one. - \endrst - */ + /// Moves the content of the other `basic_memory_buffer` object to this one. auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& { FMT_ASSERT(this != &other, ""); deallocate(); @@ -1041,13 +919,11 @@ class basic_memory_buffer final : public detail::buffer { // Returns a copy of the allocator associated with this buffer. auto get_allocator() const -> Allocator { return alloc_; } - /** - Resizes the buffer to contain *count* elements. If T is a POD type new - elements may not be initialized. - */ + /// Resizes the buffer to contain `count` elements. If T is a POD type new + /// elements may not be initialized. FMT_CONSTEXPR20 void resize(size_t count) { this->try_resize(count); } - /** Increases the buffer capacity to *new_capacity*. */ + /// Increases the buffer capacity to `new_capacity`. void reserve(size_t new_capacity) { this->try_reserve(new_capacity); } using detail::buffer::append; @@ -1076,7 +952,7 @@ FMT_BEGIN_EXPORT # pragma clang diagnostic ignored "-Wweak-vtables" #endif -/** An error reported from a formatting function. */ +/// An error reported from a formatting function. class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error { public: using std::runtime_error::runtime_error; @@ -1086,8 +962,8 @@ namespace detail_exported { #if FMT_USE_NONTYPE_TEMPLATE_ARGS template struct fixed_string { constexpr fixed_string(const Char (&str)[N]) { - detail::copy_str(static_cast(str), - str + N, data); + detail::copy(static_cast(str), + str + N, data); } Char data[N] = {}; }; @@ -1102,12 +978,57 @@ constexpr auto compile_string_to_view(const Char (&s)[N]) return {s, N - (std::char_traits::to_int_type(s[N - 1]) == 0 ? 1 : 0)}; } template -constexpr auto compile_string_to_view(detail::std_string_view s) +constexpr auto compile_string_to_view(basic_string_view s) -> basic_string_view { - return {s.data(), s.size()}; + return s; } } // namespace detail_exported +// A generic formatting context with custom output iterator and character +// (code unit) support. Char is the format string code unit type which can be +// different from OutputIt::value_type. +template class generic_context { + private: + OutputIt out_; + basic_format_args args_; + detail::locale_ref loc_; + + public: + using char_type = Char; + using iterator = OutputIt; + using parse_context_type = basic_format_parse_context; + template using formatter_type = formatter; + + constexpr generic_context(OutputIt out, + basic_format_args ctx_args, + detail::locale_ref loc = {}) + : out_(out), args_(ctx_args), loc_(loc) {} + generic_context(generic_context&&) = default; + generic_context(const generic_context&) = delete; + void operator=(const generic_context&) = delete; + + constexpr auto arg(int id) const -> basic_format_arg { + return args_.get(id); + } + auto arg(basic_string_view name) -> basic_format_arg { + return args_.get(name); + } + FMT_CONSTEXPR auto arg_id(basic_string_view name) -> int { + return args_.get_id(name); + } + auto args() const -> const basic_format_args& { + return args_; + } + + FMT_CONSTEXPR auto out() -> iterator { return out_; } + + void advance_to(iterator it) { + if (!detail::is_back_insert_iterator()) out_ = it; + } + + FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; } +}; + class loc_value { private: basic_format_arg value_; @@ -1134,7 +1055,7 @@ template class format_facet : public Locale::facet { protected: virtual auto do_put(appender out, loc_value val, - const format_specs<>& specs) const -> bool; + const format_specs& specs) const -> bool; public: static FMT_API typename Locale::id id; @@ -1147,12 +1068,14 @@ template class format_facet : public Locale::facet { grouping_(g.begin(), g.end()), decimal_point_(decimal_point) {} - auto put(appender out, loc_value val, const format_specs<>& specs) const + auto put(appender out, loc_value val, const format_specs& specs) const -> bool { return do_put(out, val, specs); } }; +FMT_END_EXPORT + namespace detail { // Returns true if value is negative, false otherwise. @@ -1204,7 +1127,7 @@ template constexpr auto sign(Sign s) -> Char { #if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 604 static_assert(std::is_same::value, ""); #endif - return static_cast("\0-+ "[s]); + return static_cast(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> (s * 8)); } template FMT_CONSTEXPR auto count_digits_fallback(T n) -> int { @@ -1252,9 +1175,7 @@ inline auto do_count_digits(uint64_t n) -> int { // except for n == 0 in which case count_digits returns 1. FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int { #ifdef FMT_BUILTIN_CLZLL - if (!is_constant_evaluated()) { - return do_count_digits(n); - } + if (!is_constant_evaluated()) return do_count_digits(n); #endif return count_digits_fallback(n); } @@ -1400,7 +1321,7 @@ FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size) // Buffer is large enough to hold all digits (digits10 + 1). Char buffer[digits10() + 1] = {}; auto end = format_decimal(buffer, value, size).end; - return {out, detail::copy_str_noinline(buffer, end, out)}; + return {out, detail::copy_noinline(buffer, end, out)}; } template @@ -1427,7 +1348,7 @@ FMT_CONSTEXPR inline auto format_uint(It out, UInt value, int num_digits, // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1). char buffer[num_bits() / BASE_BITS + 1] = {}; format_uint(buffer, value, num_digits, upper); - return detail::copy_str_noinline(buffer, buffer + num_digits, out); + return detail::copy_noinline(buffer, buffer + num_digits, out); } // A converter from UTF-8 to UTF-16. @@ -1777,23 +1698,23 @@ constexpr auto convert_float(T value) -> convert_float_result { return static_cast>(value); } -template -FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, - const fill_t& fill) -> OutputIt { +template +FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill) + -> OutputIt { auto fill_size = fill.size(); - if (fill_size == 1) return detail::fill_n(it, n, fill[0]); - auto data = fill.data(); - for (size_t i = 0; i < n; ++i) - it = copy_str(data, data + fill_size, it); + if (fill_size == 1) return detail::fill_n(it, n, fill.template get()); + if (const Char* data = fill.template data()) { + for (size_t i = 0; i < n; ++i) it = copy(data, data + fill_size, it); + } return it; } // Writes the output of f, padded according to format specifications in specs. // size: output size in code units. // width: output display width in (terminal) column positions. -template -FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs, +FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs, size_t size, size_t width, F&& f) -> OutputIt { static_assert(align == align::left || align == align::right, ""); unsigned spec_width = to_unsigned(specs.width); @@ -1804,31 +1725,31 @@ FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs, size_t left_padding = padding >> shifts[specs.align]; size_t right_padding = padding - left_padding; auto it = reserve(out, size + padding * specs.fill.size()); - if (left_padding != 0) it = fill(it, left_padding, specs.fill); + if (left_padding != 0) it = fill(it, left_padding, specs.fill); it = f(it); - if (right_padding != 0) it = fill(it, right_padding, specs.fill); + if (right_padding != 0) it = fill(it, right_padding, specs.fill); return base_iterator(out, it); } -template -constexpr auto write_padded(OutputIt out, const format_specs& specs, +constexpr auto write_padded(OutputIt out, const format_specs& specs, size_t size, F&& f) -> OutputIt { - return write_padded(out, specs, size, size, f); + return write_padded(out, specs, size, size, f); } -template +template FMT_CONSTEXPR auto write_bytes(OutputIt out, string_view bytes, - const format_specs& specs) -> OutputIt { - return write_padded( + const format_specs& specs = {}) -> OutputIt { + return write_padded( out, specs, bytes.size(), [bytes](reserve_iterator it) { const char* data = bytes.data(); - return copy_str(data, data + bytes.size(), it); + return copy(data, data + bytes.size(), it); }); } template -auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs) +auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs) -> OutputIt { int num_digits = count_digits<4>(value); auto size = to_unsigned(num_digits) + size_t(2); @@ -1837,7 +1758,7 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs) *it++ = static_cast('x'); return format_uint<4, Char>(it, value, num_digits); }; - return specs ? write_padded(out, *specs, size, write) + return specs ? write_padded(out, *specs, size, write) : base_iterator(out, write(reserve(out, size))); } @@ -1855,17 +1776,11 @@ template struct find_escape_result { uint32_t cp; }; -template -using make_unsigned_char = - typename conditional_t::value, - std::make_unsigned, - type_identity>::type; - template auto find_escape(const Char* begin, const Char* end) -> find_escape_result { for (; begin != end; ++begin) { - uint32_t cp = static_cast>(*begin); + uint32_t cp = static_cast>(*begin); if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue; if (needs_escape(cp)) return {begin, begin + 1, cp}; } @@ -1874,7 +1789,7 @@ auto find_escape(const Char* begin, const Char* end) inline auto find_escape(const char* begin, const char* end) -> find_escape_result { - if (!is_utf8()) return find_escape(begin, end); + if (!use_utf8()) return find_escape(begin, end); auto result = find_escape_result{end, nullptr, 0}; for_each_codepoint(string_view(begin, to_unsigned(end - begin)), [&](uint32_t cp, string_view sv) { @@ -1902,14 +1817,12 @@ inline auto find_escape(const char* begin, const char* end) }() /** - \rst - Constructs a compile-time format string from a string literal *s*. - - **Example**:: - - // A compile-time error because 'd' is an invalid specifier for strings. - std::string s = fmt::format(FMT_STRING("{:d}"), "foo"); - \endrst + * Constructs a compile-time format string from a string literal `s`. + * + * **Example**: + * + * // A compile-time error because 'd' is an invalid specifier for strings. + * std::string s = fmt::format(FMT_STRING("{:d}"), "foo"); */ #define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, ) @@ -1920,7 +1833,7 @@ auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt { Char buf[width]; fill_n(buf, width, static_cast('0')); format_uint<4>(buf, cp, width); - return copy_str(buf, buf + width, out); + return copy(buf, buf + width, out); } template @@ -1971,7 +1884,7 @@ auto write_escaped_string(OutputIt out, basic_string_view str) auto begin = str.begin(), end = str.end(); do { auto escape = find_escape(begin, end); - out = copy_str(begin, escape.begin, out); + out = copy(begin, escape.begin, out); begin = escape.end; if (!begin) break; out = write_escaped_cp(out, escape); @@ -1998,24 +1911,23 @@ auto write_escaped_char(OutputIt out, Char v) -> OutputIt { template FMT_CONSTEXPR auto write_char(OutputIt out, Char value, - const format_specs& specs) -> OutputIt { + const format_specs& specs) -> OutputIt { bool is_debug = specs.type == presentation_type::debug; - return write_padded(out, specs, 1, [=](reserve_iterator it) { + return write_padded(out, specs, 1, [=](reserve_iterator it) { if (is_debug) return write_escaped_char(it, value); *it++ = value; return it; }); } template -FMT_CONSTEXPR auto write(OutputIt out, Char value, - const format_specs& specs, locale_ref loc = {}) - -> OutputIt { +FMT_CONSTEXPR auto write(OutputIt out, Char value, const format_specs& specs, + locale_ref loc = {}) -> OutputIt { // char is formatted as unsigned char for consistency across platforms. using unsigned_type = conditional_t::value, unsigned char, unsigned>; return check_char_specs(specs) - ? write_char(out, value, specs) - : write(out, static_cast(value), specs, loc); + ? write_char(out, value, specs) + : write(out, static_cast(value), specs, loc); } // Data for write_int that doesn't depend on output iterator type. It is used to @@ -2025,7 +1937,7 @@ template struct write_int_data { size_t padding; FMT_CONSTEXPR write_int_data(int num_digits, unsigned prefix, - const format_specs& specs) + const format_specs& specs) : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) { if (specs.align == align::numeric) { auto width = to_unsigned(specs.width); @@ -2044,10 +1956,10 @@ template struct write_int_data { // // where are written by write_digits(it). // prefix contains chars in three lower bytes and the size in the fourth byte. -template +template FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits, unsigned prefix, - const format_specs& specs, + const format_specs& specs, W write_digits) -> OutputIt { // Slightly faster check for specs.width == 0 && specs.precision == -1. if ((specs.width | (specs.precision + 1)) == 0) { @@ -2059,7 +1971,7 @@ FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits, return base_iterator(out, write_digits(it)); } auto data = write_int_data(num_digits, prefix, specs); - return write_padded( + return write_padded( out, specs, data.size, [=](reserve_iterator it) { for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) *it++ = static_cast(p & 0xff); @@ -2122,9 +2034,8 @@ template class digit_grouping { for (int i = 0, sep_index = static_cast(separators.size() - 1); i < num_digits; ++i) { if (num_digits - i == separators[sep_index]) { - out = - copy_str(thousands_sep_.data(), - thousands_sep_.data() + thousands_sep_.size(), out); + out = copy(thousands_sep_.data(), + thousands_sep_.data() + thousands_sep_.size(), out); --sep_index; } *out++ = static_cast(digits[to_unsigned(i)]); @@ -2141,37 +2052,27 @@ FMT_CONSTEXPR inline void prefix_append(unsigned& prefix, unsigned value) { // Writes a decimal integer with digit grouping. template auto write_int(OutputIt out, UInt value, unsigned prefix, - const format_specs& specs, - const digit_grouping& grouping) -> OutputIt { + const format_specs& specs, const digit_grouping& grouping) + -> OutputIt { static_assert(std::is_same, UInt>::value, ""); int num_digits = 0; auto buffer = memory_buffer(); switch (specs.type) { + default: + FMT_ASSERT(false, ""); + FMT_FALLTHROUGH; case presentation_type::none: - case presentation_type::dec: { + case presentation_type::dec: num_digits = count_digits(value); format_decimal(appender(buffer), value, num_digits); break; - } - case presentation_type::hex_lower: - case presentation_type::hex_upper: { - bool upper = specs.type == presentation_type::hex_upper; + case presentation_type::hex: if (specs.alt) - prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0'); + prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0'); num_digits = count_digits<4>(value); - format_uint<4, char>(appender(buffer), value, num_digits, upper); + format_uint<4, char>(appender(buffer), value, num_digits, specs.upper); break; - } - case presentation_type::bin_lower: - case presentation_type::bin_upper: { - bool upper = specs.type == presentation_type::bin_upper; - if (specs.alt) - prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0'); - num_digits = count_digits<1>(value); - format_uint<1, char>(appender(buffer), value, num_digits); - break; - } - case presentation_type::oct: { + case presentation_type::oct: num_digits = count_digits<3>(value); // Octal prefix '0' is counted as a digit, so only add it if precision // is not greater than the number of digits. @@ -2179,16 +2080,19 @@ auto write_int(OutputIt out, UInt value, unsigned prefix, prefix_append(prefix, '0'); format_uint<3, char>(appender(buffer), value, num_digits); break; - } + case presentation_type::bin: + if (specs.alt) + prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0'); + num_digits = count_digits<1>(value); + format_uint<1, char>(appender(buffer), value, num_digits); + break; case presentation_type::chr: - return write_char(out, static_cast(value), specs); - default: - throw_format_error("invalid format specifier"); + return write_char(out, static_cast(value), specs); } unsigned size = (prefix != 0 ? prefix >> 24 : 0) + to_unsigned(num_digits) + to_unsigned(grouping.count_separators(num_digits)); - return write_padded( + return write_padded( out, specs, size, size, [&](reserve_iterator it) { for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) *it++ = static_cast(p & 0xff); @@ -2197,11 +2101,11 @@ auto write_int(OutputIt out, UInt value, unsigned prefix, } // Writes a localized value. -FMT_API auto write_loc(appender out, loc_value value, - const format_specs<>& specs, locale_ref loc) -> bool; -template -inline auto write_loc(OutputIt, loc_value, const format_specs&, - locale_ref) -> bool { +FMT_API auto write_loc(appender out, loc_value value, const format_specs& specs, + locale_ref loc) -> bool; +template +inline auto write_loc(OutputIt, loc_value, const format_specs&, locale_ref) + -> bool { return false; } @@ -2227,8 +2131,8 @@ FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign) } template struct loc_writer { - buffer_appender out; - const format_specs& specs; + basic_appender out; + const format_specs& specs; std::basic_string sep; std::string grouping; std::basic_string decimal_point; @@ -2249,87 +2153,86 @@ template struct loc_writer { template FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, write_int_arg arg, - const format_specs& specs, - locale_ref) -> OutputIt { + const format_specs& specs, locale_ref) + -> OutputIt { static_assert(std::is_same>::value, ""); auto abs_value = arg.abs_value; auto prefix = arg.prefix; switch (specs.type) { + default: + FMT_ASSERT(false, ""); + FMT_FALLTHROUGH; case presentation_type::none: case presentation_type::dec: { - auto num_digits = count_digits(abs_value); - return write_int( + int num_digits = count_digits(abs_value); + return write_int( out, num_digits, prefix, specs, [=](reserve_iterator it) { return format_decimal(it, abs_value, num_digits).end; }); } - case presentation_type::hex_lower: - case presentation_type::hex_upper: { - bool upper = specs.type == presentation_type::hex_upper; + case presentation_type::hex: { if (specs.alt) - prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0'); + prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0'); int num_digits = count_digits<4>(abs_value); - return write_int( + return write_int( out, num_digits, prefix, specs, [=](reserve_iterator it) { - return format_uint<4, Char>(it, abs_value, num_digits, upper); + return format_uint<4, Char>(it, abs_value, num_digits, specs.upper); }); } - case presentation_type::bin_lower: - case presentation_type::bin_upper: { - bool upper = specs.type == presentation_type::bin_upper; - if (specs.alt) - prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0'); - int num_digits = count_digits<1>(abs_value); - return write_int(out, num_digits, prefix, specs, - [=](reserve_iterator it) { - return format_uint<1, Char>(it, abs_value, num_digits); - }); - } case presentation_type::oct: { int num_digits = count_digits<3>(abs_value); // Octal prefix '0' is counted as a digit, so only add it if precision // is not greater than the number of digits. if (specs.alt && specs.precision <= num_digits && abs_value != 0) prefix_append(prefix, '0'); - return write_int(out, num_digits, prefix, specs, - [=](reserve_iterator it) { - return format_uint<3, Char>(it, abs_value, num_digits); - }); + return write_int( + out, num_digits, prefix, specs, [=](reserve_iterator it) { + return format_uint<3, Char>(it, abs_value, num_digits); + }); + } + case presentation_type::bin: { + if (specs.alt) + prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0'); + int num_digits = count_digits<1>(abs_value); + return write_int( + out, num_digits, prefix, specs, [=](reserve_iterator it) { + return format_uint<1, Char>(it, abs_value, num_digits); + }); } case presentation_type::chr: - return write_char(out, static_cast(abs_value), specs); - default: - throw_format_error("invalid format specifier"); + return write_char(out, static_cast(abs_value), specs); } - return out; } template -FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline( - OutputIt out, write_int_arg arg, const format_specs& specs, - locale_ref loc) -> OutputIt { - return write_int(out, arg, specs, loc); +FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(OutputIt out, + write_int_arg arg, + const format_specs& specs, + locale_ref loc) -> OutputIt { + return write_int(out, arg, specs, loc); } -template ::value && !std::is_same::value && - std::is_same>::value)> -FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value, - const format_specs& specs, - locale_ref loc) -> OutputIt { + !std::is_same::value)> +FMT_CONSTEXPR FMT_INLINE auto write(basic_appender out, T value, + const format_specs& specs, locale_ref loc) + -> basic_appender { if (specs.localized && write_loc(out, value, specs, loc)) return out; - return write_int_noinline(out, make_write_int_arg(value, specs.sign), specs, - loc); + return write_int_noinline(out, make_write_int_arg(value, specs.sign), + specs, loc); } // An inlined version of write used in format string compilation. template ::value && !std::is_same::value && - !std::is_same>::value)> + !std::is_same::value && + !std::is_same>::value)> FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value, - const format_specs& specs, - locale_ref loc) -> OutputIt { + const format_specs& specs, locale_ref loc) + -> OutputIt { if (specs.localized && write_loc(out, value, specs, loc)) return out; - return write_int(out, make_write_int_arg(value, specs.sign), specs, loc); + return write_int(out, make_write_int_arg(value, specs.sign), specs, + loc); } // An output iterator that counts the number of objects written to it and @@ -2374,40 +2277,41 @@ class counting_iterator { template FMT_CONSTEXPR auto write(OutputIt out, basic_string_view s, - const format_specs& specs) -> OutputIt { + const format_specs& specs) -> OutputIt { auto data = s.data(); auto size = s.size(); if (specs.precision >= 0 && to_unsigned(specs.precision) < size) size = code_point_index(s, to_unsigned(specs.precision)); bool is_debug = specs.type == presentation_type::debug; size_t width = 0; + + if (is_debug) size = write_escaped_string(counting_iterator{}, s).count(); + if (specs.width != 0) { if (is_debug) - width = write_escaped_string(counting_iterator{}, s).count(); + width = size; else width = compute_width(basic_string_view(data, size)); } - return write_padded(out, specs, size, width, - [=](reserve_iterator it) { - if (is_debug) return write_escaped_string(it, s); - return copy_str(data, data + size, it); - }); + return write_padded(out, specs, size, width, + [=](reserve_iterator it) { + if (is_debug) return write_escaped_string(it, s); + return copy(data, data + size, it); + }); } template FMT_CONSTEXPR auto write(OutputIt out, basic_string_view> s, - const format_specs& specs, locale_ref) - -> OutputIt { - return write(out, s, specs); + const format_specs& specs, locale_ref) -> OutputIt { + return write(out, s, specs); } template -FMT_CONSTEXPR auto write(OutputIt out, const Char* s, - const format_specs& specs, locale_ref) - -> OutputIt { +FMT_CONSTEXPR auto write(OutputIt out, const Char* s, const format_specs& specs, + locale_ref) -> OutputIt { if (specs.type == presentation_type::pointer) return write_ptr(out, bit_cast(s), &specs); - if (!s) throw_format_error("string pointer is null"); - return write(out, basic_string_view(s), specs, {}); + if (!s) report_error("string pointer is null"); + return write(out, basic_string_view(s), specs, {}); } template OutputIt { if (negative) abs_value = ~abs_value + 1; int num_digits = count_digits(abs_value); auto size = (negative ? 1 : 0) + static_cast(num_digits); - auto it = reserve(out, size); - if (auto ptr = to_pointer(it, size)) { + if (auto ptr = to_pointer(out, size)) { if (negative) *ptr++ = static_cast('-'); format_decimal(ptr, abs_value, num_digits); return out; } - if (negative) *it++ = static_cast('-'); - it = format_decimal(it, abs_value, num_digits).end; - return base_iterator(out, it); + if (negative) *out++ = static_cast('-'); + return format_decimal(out, abs_value, num_digits).end; } // DEPRECATED! template FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, - format_specs& specs) -> const Char* { + format_specs& specs) -> const Char* { FMT_ASSERT(begin != end, ""); auto align = align::none; auto p = begin + code_point_length(begin); @@ -2457,10 +2359,10 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, auto c = *begin; if (c == '}') return begin; if (c == '{') { - throw_format_error("invalid fill character '{'"); + report_error("invalid fill character '{'"); return begin; } - specs.fill = {begin, to_unsigned(p - begin)}; + specs.fill = basic_string_view(begin, to_unsigned(p - begin)); begin = p + 1; } else { ++begin; @@ -2479,58 +2381,40 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, enum class float_format : unsigned char { general, // General: exponent notation or fixed point based on magnitude. exp, // Exponent notation with the default precision of 6, e.g. 1.2e-3. - fixed, // Fixed point with the default precision of 6, e.g. 0.0012. - hex + fixed // Fixed point with the default precision of 6, e.g. 0.0012. }; struct float_specs { int precision; float_format format : 8; sign_t sign : 8; - bool upper : 1; bool locale : 1; bool binary32 : 1; bool showpoint : 1; }; -template -FMT_CONSTEXPR auto parse_float_type_spec(const format_specs& specs) +// DEPRECATED! +FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs) -> float_specs { auto result = float_specs(); result.showpoint = specs.alt; result.locale = specs.localized; switch (specs.type) { + default: + FMT_FALLTHROUGH; case presentation_type::none: result.format = float_format::general; break; - case presentation_type::general_upper: - result.upper = true; - FMT_FALLTHROUGH; - case presentation_type::general_lower: - result.format = float_format::general; - break; - case presentation_type::exp_upper: - result.upper = true; - FMT_FALLTHROUGH; - case presentation_type::exp_lower: + case presentation_type::exp: result.format = float_format::exp; result.showpoint |= specs.precision != 0; break; - case presentation_type::fixed_upper: - result.upper = true; - FMT_FALLTHROUGH; - case presentation_type::fixed_lower: + case presentation_type::fixed: result.format = float_format::fixed; result.showpoint |= specs.precision != 0; break; - case presentation_type::hexfloat_upper: - result.upper = true; - FMT_FALLTHROUGH; - case presentation_type::hexfloat_lower: - result.format = float_format::hex; - break; - default: - throw_format_error("invalid format specifier"); + case presentation_type::general: + result.format = float_format::general; break; } return result; @@ -2538,21 +2422,21 @@ FMT_CONSTEXPR auto parse_float_type_spec(const format_specs& specs) template FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan, - format_specs specs, - const float_specs& fspecs) -> OutputIt { + format_specs specs, sign_t sign) + -> OutputIt { auto str = - isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf"); + isnan ? (specs.upper ? "NAN" : "nan") : (specs.upper ? "INF" : "inf"); constexpr size_t str_size = 3; - auto sign = fspecs.sign; auto size = str_size + (sign ? 1 : 0); // Replace '0'-padding with space for non-finite values. const bool is_zero_fill = - specs.fill.size() == 1 && *specs.fill.data() == static_cast('0'); - if (is_zero_fill) specs.fill[0] = static_cast(' '); - return write_padded(out, specs, size, [=](reserve_iterator it) { - if (sign) *it++ = detail::sign(sign); - return copy_str(str, str + str_size, it); - }); + specs.fill.size() == 1 && specs.fill.template get() == '0'; + if (is_zero_fill) specs.fill = ' '; + return write_padded(out, specs, size, + [=](reserve_iterator it) { + if (sign) *it++ = detail::sign(sign); + return copy(str, str + str_size, it); + }); } // A decimal floating-point number significand * pow(10, exp). @@ -2573,7 +2457,7 @@ inline auto get_significand_size(const dragonbox::decimal_fp& f) -> int { template constexpr auto write_significand(OutputIt out, const char* significand, int significand_size) -> OutputIt { - return copy_str(significand, significand + significand_size, out); + return copy(significand, significand + significand_size, out); } template inline auto write_significand(OutputIt out, UInt significand, @@ -2626,19 +2510,19 @@ inline auto write_significand(OutputIt out, UInt significand, Char buffer[digits10() + 2]; auto end = write_significand(buffer, significand, significand_size, integral_size, decimal_point); - return detail::copy_str_noinline(buffer, end, out); + return detail::copy_noinline(buffer, end, out); } template FMT_CONSTEXPR auto write_significand(OutputIt out, const char* significand, int significand_size, int integral_size, Char decimal_point) -> OutputIt { - out = detail::copy_str_noinline(significand, - significand + integral_size, out); + out = detail::copy_noinline(significand, significand + integral_size, + out); if (!decimal_point) return out; *out++ = decimal_point; - return detail::copy_str_noinline(significand + integral_size, - significand + significand_size, out); + return detail::copy_noinline(significand + integral_size, + significand + significand_size, out); } template @@ -2651,18 +2535,18 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand, decimal_point); } auto buffer = basic_memory_buffer(); - write_significand(buffer_appender(buffer), significand, - significand_size, integral_size, decimal_point); + write_significand(basic_appender(buffer), significand, significand_size, + integral_size, decimal_point); grouping.apply( out, basic_string_view(buffer.data(), to_unsigned(integral_size))); - return detail::copy_str_noinline(buffer.data() + integral_size, - buffer.end(), out); + return detail::copy_noinline(buffer.data() + integral_size, + buffer.end(), out); } -template > FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, - const format_specs& specs, + const format_specs& specs, float_specs fspecs, locale_ref loc) -> OutputIt { auto significand = f.significand; @@ -2699,7 +2583,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3; size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits); - char exp_char = fspecs.upper ? 'E' : 'e'; + char exp_char = specs.upper ? 'E' : 'e'; auto write = [=](iterator it) { if (sign) *it++ = detail::sign(sign); // Insert a decimal point after the first digit and add an exponent. @@ -2709,8 +2593,9 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, *it++ = static_cast(exp_char); return write_exponent(output_exp, it); }; - return specs.width > 0 ? write_padded(out, specs, size, write) - : base_iterator(out, write(reserve(out, size))); + return specs.width > 0 + ? write_padded(out, specs, size, write) + : base_iterator(out, write(reserve(out, size))); } int exp = f.exponent + significand_size; @@ -2726,7 +2611,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, } auto grouping = Grouping(loc, fspecs.locale); size += to_unsigned(grouping.count_separators(exp)); - return write_padded(out, specs, size, [&](iterator it) { + return write_padded(out, specs, size, [&](iterator it) { if (sign) *it++ = detail::sign(sign); it = write_significand(it, significand, significand_size, f.exponent, grouping); @@ -2740,7 +2625,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0); auto grouping = Grouping(loc, fspecs.locale); size += to_unsigned(grouping.count_separators(exp)); - return write_padded(out, specs, size, [&](iterator it) { + return write_padded(out, specs, size, [&](iterator it) { if (sign) *it++ = detail::sign(sign); it = write_significand(it, significand, significand_size, exp, decimal_point, grouping); @@ -2755,7 +2640,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, } bool pointy = num_zeros != 0 || significand_size != 0 || fspecs.showpoint; size += 1 + (pointy ? 1 : 0) + to_unsigned(num_zeros); - return write_padded(out, specs, size, [&](iterator it) { + return write_padded(out, specs, size, [&](iterator it) { if (sign) *it++ = detail::sign(sign); *it++ = zero; if (!pointy) return it; @@ -2779,22 +2664,21 @@ template class fallback_digit_grouping { } }; -template +template FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f, - const format_specs& specs, - float_specs fspecs, locale_ref loc) - -> OutputIt { + const format_specs& specs, float_specs fspecs, + locale_ref loc) -> OutputIt { if (is_constant_evaluated()) { - return do_write_float>(out, f, specs, fspecs, loc); } else { - return do_write_float(out, f, specs, fspecs, loc); + return do_write_float(out, f, specs, fspecs, loc); } } template constexpr auto isnan(T value) -> bool { - return !(value >= value); // std::isnan doesn't support __float128. + return value != value; // std::isnan doesn't support __float128. } template @@ -2940,7 +2824,7 @@ class bigint { auto size = other.bigits_.size(); bigits_.resize(size); auto data = other.bigits_.data(); - copy_str(data, data + size, bigits_.data()); + copy(data, data + size, bigits_.data()); exp_ = other.exp_; } @@ -3076,7 +2960,7 @@ class bigint { bigits_.resize(to_unsigned(num_bigits + exp_difference)); for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j) bigits_[j] = bigits_[i]; - std::uninitialized_fill_n(bigits_.data(), exp_difference, 0u); + memset(bigits_.data(), 0, to_unsigned(exp_difference) * sizeof(bigit)); exp_ -= exp_difference; } @@ -3201,8 +3085,11 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp value, // Generate the given number of digits. exp10 -= num_digits - 1; if (num_digits <= 0) { - denominator *= 10; - auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0'; + auto digit = '0'; + if (num_digits == 0) { + denominator *= 10; + digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0'; + } buf.push_back(digit); return; } @@ -3239,8 +3126,8 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp value, // Formats a floating-point number using the hexfloat format. template ::value)> -FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, - float_specs specs, buffer& buf) { +FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs, + buffer& buf) { // float is passed as double to reduce the number of instantiations and to // simplify implementation. static_assert(!std::is_same::value, ""); @@ -3268,8 +3155,8 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, if (leading_xdigit > 1) f.e -= (32 - countl_zero(leading_xdigit) - 1); int print_xdigits = num_xdigits - 1; - if (precision >= 0 && print_xdigits > precision) { - const int shift = ((print_xdigits - precision - 1) * 4); + if (specs.precision >= 0 && print_xdigits > specs.precision) { + const int shift = ((print_xdigits - specs.precision - 1) * 4); const auto mask = carrier_uint(0xF) << shift; const auto v = static_cast((f.f & mask) >> shift); @@ -3288,7 +3175,7 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, } } - print_xdigits = precision; + print_xdigits = specs.precision; } char xdigits[num_bits() / 4]; @@ -3301,10 +3188,10 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, buf.push_back('0'); buf.push_back(specs.upper ? 'X' : 'x'); buf.push_back(xdigits[0]); - if (specs.showpoint || print_xdigits > 0 || print_xdigits < precision) + if (specs.alt || print_xdigits > 0 || print_xdigits < specs.precision) buf.push_back('.'); buf.append(xdigits + 1, xdigits + 1 + print_xdigits); - for (; print_xdigits < precision; ++print_xdigits) buf.push_back('0'); + for (; print_xdigits < specs.precision; ++print_xdigits) buf.push_back('0'); buf.push_back(specs.upper ? 'P' : 'p'); @@ -3320,9 +3207,9 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, } template ::value)> -FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision, - float_specs specs, buffer& buf) { - format_hexfloat(static_cast(value), precision, specs, buf); +FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs, + buffer& buf) { + format_hexfloat(static_cast(value), specs, buf); } constexpr auto fractional_part_rounding_thresholds(int index) -> uint32_t { @@ -3374,11 +3261,11 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, // Use Dragonbox for the shortest format. if (specs.binary32) { auto dec = dragonbox::to_decimal(static_cast(value)); - write(buffer_appender(buf), dec.significand); + write(appender(buf), dec.significand); return dec.exponent; } auto dec = dragonbox::to_decimal(static_cast(value)); - write(buffer_appender(buf), dec.significand); + write(appender(buf), dec.significand); return dec.exponent; } else { // Extract significand bits and exponent bits. @@ -3645,97 +3532,101 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, } return exp; } + template -FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, - format_specs specs, locale_ref loc) - -> OutputIt { - float_specs fspecs = parse_float_type_spec(specs); - fspecs.sign = specs.sign; +FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, format_specs specs, + locale_ref loc) -> OutputIt { + sign_t sign = specs.sign; if (detail::signbit(value)) { // value < 0 is false for NaN so use signbit. - fspecs.sign = sign::minus; + sign = sign::minus; value = -value; - } else if (fspecs.sign == sign::minus) { - fspecs.sign = sign::none; + } else if (sign == sign::minus) { + sign = sign::none; } if (!detail::isfinite(value)) - return write_nonfinite(out, detail::isnan(value), specs, fspecs); + return write_nonfinite(out, detail::isnan(value), specs, sign); - if (specs.align == align::numeric && fspecs.sign) { + if (specs.align == align::numeric && sign) { auto it = reserve(out, 1); - *it++ = detail::sign(fspecs.sign); + *it++ = detail::sign(sign); out = base_iterator(out, it); - fspecs.sign = sign::none; + sign = sign::none; if (specs.width != 0) --specs.width; } memory_buffer buffer; - if (fspecs.format == float_format::hex) { - if (fspecs.sign) buffer.push_back(detail::sign(fspecs.sign)); - format_hexfloat(convert_float(value), specs.precision, fspecs, buffer); - return write_bytes(out, {buffer.data(), buffer.size()}, - specs); + if (specs.type == presentation_type::hexfloat) { + if (sign) buffer.push_back(detail::sign(sign)); + format_hexfloat(convert_float(value), specs, buffer); + return write_bytes(out, {buffer.data(), buffer.size()}, + specs); } + int precision = specs.precision >= 0 || specs.type == presentation_type::none ? specs.precision : 6; - if (fspecs.format == float_format::exp) { + if (specs.type == presentation_type::exp) { if (precision == max_value()) - throw_format_error("number is too big"); + report_error("number is too big"); else ++precision; - } else if (fspecs.format != float_format::fixed && precision == 0) { + } else if (specs.type != presentation_type::fixed && precision == 0) { precision = 1; } + float_specs fspecs = parse_float_type_spec(specs); + fspecs.sign = sign; if (const_check(std::is_same())) fspecs.binary32 = true; int exp = format_float(convert_float(value), precision, fspecs, buffer); fspecs.precision = precision; auto f = big_decimal_fp{buffer.data(), static_cast(buffer.size()), exp}; - return write_float(out, f, specs, fspecs, loc); + return write_float(out, f, specs, fspecs, loc); } template ::value)> -FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs, +FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs, locale_ref loc = {}) -> OutputIt { if (const_check(!is_supported_floating_point(value))) return out; return specs.localized && write_loc(out, value, specs, loc) ? out - : write_float(out, value, specs, loc); + : write_float(out, value, specs, loc); } template ::value)> FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt { - if (is_constant_evaluated()) return write(out, value, format_specs()); + if (is_constant_evaluated()) return write(out, value, format_specs()); if (const_check(!is_supported_floating_point(value))) return out; - auto fspecs = float_specs(); + auto sign = sign_t::none; if (detail::signbit(value)) { - fspecs.sign = sign::minus; + sign = sign::minus; value = -value; } - constexpr auto specs = format_specs(); + constexpr auto specs = format_specs(); using floaty = conditional_t::value, double, T>; using floaty_uint = typename dragonbox::float_info::carrier_uint; floaty_uint mask = exponent_mask(); if ((bit_cast(value) & mask) == mask) - return write_nonfinite(out, std::isnan(value), specs, fspecs); + return write_nonfinite(out, std::isnan(value), specs, sign); + auto fspecs = float_specs(); + fspecs.sign = sign; auto dec = dragonbox::to_decimal(static_cast(value)); - return write_float(out, dec, specs, fspecs, {}); + return write_float(out, dec, specs, fspecs, {}); } template ::value && !is_fast_float::value)> inline auto write(OutputIt out, T value) -> OutputIt { - return write(out, value, format_specs()); + return write(out, value, format_specs()); } template -auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {}) +auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {}) -> OutputIt { FMT_ASSERT(false, ""); return out; @@ -3744,13 +3635,11 @@ auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {}) template FMT_CONSTEXPR auto write(OutputIt out, basic_string_view value) -> OutputIt { - auto it = reserve(out, value.size()); - it = copy_str_noinline(value.begin(), value.end(), it); - return base_iterator(out, it); + return copy_noinline(value.begin(), value.end(), out); } template ::value)> + FMT_ENABLE_IF(has_to_string_view::value)> constexpr auto write(OutputIt out, const T& value) -> OutputIt { return write(out, to_string_view(value)); } @@ -3769,13 +3658,12 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt { template ::value)> -FMT_CONSTEXPR auto write(OutputIt out, T value, - const format_specs& specs = {}, locale_ref = {}) - -> OutputIt { +FMT_CONSTEXPR auto write(OutputIt out, T value, const format_specs& specs = {}, + locale_ref = {}) -> OutputIt { return specs.type != presentation_type::none && specs.type != presentation_type::string - ? write(out, value ? 1 : 0, specs, {}) - : write_bytes(out, value ? "true" : "false", specs); + ? write(out, value ? 1 : 0, specs, {}) + : write_bytes(out, value ? "true" : "false", specs); } template @@ -3788,13 +3676,13 @@ FMT_CONSTEXPR auto write(OutputIt out, Char value) -> OutputIt { template FMT_CONSTEXPR20 auto write(OutputIt out, const Char* value) -> OutputIt { if (value) return write(out, basic_string_view(value)); - throw_format_error("string pointer is null"); + report_error("string pointer is null"); return out; } template ::value)> -auto write(OutputIt out, const T* value, const format_specs& specs = {}, +auto write(OutputIt out, const T* value, const format_specs& specs = {}, locale_ref = {}) -> OutputIt { return write_ptr(out, bit_cast(value), &specs); } @@ -3803,7 +3691,7 @@ auto write(OutputIt out, const T* value, const format_specs& specs = {}, template > FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t< - std::is_class::value && !is_string::value && + std::is_class::value && !has_to_string_view::value && !is_floating_point::value && !std::is_same::value && !std::is_same().map( value))>>::value, @@ -3814,7 +3702,9 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t< template > FMT_CONSTEXPR auto write(OutputIt out, const T& value) - -> enable_if_t::value == type::custom_type, + -> enable_if_t::value == + type::custom_type && + !std::is_fundamental::value, OutputIt> { auto formatter = typename Context::template formatter_type(); auto parse_ctx = typename Context::parse_context_type({}); @@ -3826,8 +3716,8 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value) // An argument visitor that formats the argument and writes it via the output // iterator. It's a class and not a generic lambda for compatibility with C++11. template struct default_arg_formatter { - using iterator = buffer_appender; - using context = buffer_context; + using iterator = basic_appender; + using context = buffered_context; iterator out; basic_format_args args; @@ -3845,16 +3735,16 @@ template struct default_arg_formatter { }; template struct arg_formatter { - using iterator = buffer_appender; - using context = buffer_context; + using iterator = basic_appender; + using context = buffered_context; iterator out; - const format_specs& specs; + const format_specs& specs; locale_ref locale; template FMT_CONSTEXPR FMT_INLINE auto operator()(T value) -> iterator { - return detail::write(out, value, specs, locale); + return detail::write(out, value, specs, locale); } auto operator()(typename basic_format_arg::handle) -> iterator { // User-defined types are handled separately because they require access @@ -3866,13 +3756,13 @@ template struct arg_formatter { struct width_checker { template ::value)> FMT_CONSTEXPR auto operator()(T value) -> unsigned long long { - if (is_negative(value)) throw_format_error("negative width"); + if (is_negative(value)) report_error("negative width"); return static_cast(value); } template ::value)> FMT_CONSTEXPR auto operator()(T) -> unsigned long long { - throw_format_error("width is not integer"); + report_error("width is not integer"); return 0; } }; @@ -3880,13 +3770,13 @@ struct width_checker { struct precision_checker { template ::value)> FMT_CONSTEXPR auto operator()(T value) -> unsigned long long { - if (is_negative(value)) throw_format_error("negative precision"); + if (is_negative(value)) report_error("negative precision"); return static_cast(value); } template ::value)> FMT_CONSTEXPR auto operator()(T) -> unsigned long long { - throw_format_error("precision is not integer"); + report_error("precision is not integer"); return 0; } }; @@ -3894,15 +3784,14 @@ struct precision_checker { template FMT_CONSTEXPR auto get_dynamic_spec(FormatArg arg) -> int { unsigned long long value = arg.visit(Handler()); - if (value > to_unsigned(max_value())) - throw_format_error("number is too big"); + if (value > to_unsigned(max_value())) report_error("number is too big"); return static_cast(value); } template FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> decltype(ctx.arg(id)) { auto arg = ctx.arg(id); - if (!arg) ctx.on_error("argument not found"); + if (!arg) report_error("argument not found"); return arg; } @@ -3962,7 +3851,7 @@ template struct udl_arg { template auto vformat(const Locale& loc, basic_string_view fmt, - basic_format_args>> args) + typename detail::vformat_args::type args) -> std::basic_string { auto buf = basic_memory_buffer(); detail::vformat_to(buf, fmt, args, detail::locale_ref(loc)); @@ -3974,29 +3863,29 @@ using format_func = void (*)(detail::buffer&, int, const char*); FMT_API void format_error_code(buffer& out, int error_code, string_view message) noexcept; +using fmt::report_error; FMT_API void report_error(format_func func, int error_code, const char* message) noexcept; } // namespace detail +FMT_BEGIN_EXPORT FMT_API auto vsystem_error(int error_code, string_view format_str, format_args args) -> std::system_error; /** - \rst - Constructs :class:`std::system_error` with a message formatted with - ``fmt::format(fmt, args...)``. - *error_code* is a system error code as given by ``errno``. - - **Example**:: - - // This throws std::system_error with the description - // cannot open file 'madeup': No such file or directory - // or similar (system message may vary). - const char* filename = "madeup"; - std::FILE* file = std::fopen(filename, "r"); - if (!file) - throw fmt::system_error(errno, "cannot open file '{}'", filename); - \endrst + * Constructs `std::system_error` with a message formatted with + * `fmt::format(fmt, args...)`. + * `error_code` is a system error code as given by `errno`. + * + * **Example**: + * + * // This throws std::system_error with the description + * // cannot open file 'madeup': No such file or directory + * // or similar (system message may vary). + * const char* filename = "madeup"; + * std::FILE* file = std::fopen(filename, "r"); + * if (!file) + * throw fmt::system_error(errno, "cannot open file '{}'", filename); */ template auto system_error(int error_code, format_string fmt, T&&... args) @@ -4005,20 +3894,17 @@ auto system_error(int error_code, format_string fmt, T&&... args) } /** - \rst - Formats an error message for an error returned by an operating system or a - language runtime, for example a file opening error, and writes it to *out*. - The format is the same as the one used by ``std::system_error(ec, message)`` - where ``ec`` is ``std::error_code(error_code, std::generic_category()})``. - It is implementation-defined but normally looks like: - - .. parsed-literal:: - **: ** - - where ** is the passed message and ** is the system - message corresponding to the error code. - *error_code* is a system error code as given by ``errno``. - \endrst + * Formats an error message for an error returned by an operating system or a + * language runtime, for example a file opening error, and writes it to `out`. + * The format is the same as the one used by `std::system_error(ec, message)` + * where `ec` is `std::error_code(error_code, std::generic_category())`. + * It is implementation-defined but normally looks like: + * + * : + * + * where `` is the passed message and `` is the system + * message corresponding to the error code. + * `error_code` is a system error code as given by `errno`. */ FMT_API void format_system_error(detail::buffer& out, int error_code, const char* message) noexcept; @@ -4027,7 +3913,7 @@ FMT_API void format_system_error(detail::buffer& out, int error_code, // Can be used to report errors from destructors. FMT_API void report_system_error(int error_code, const char* message) noexcept; -/** Fast integer formatter. */ +/// A fast integer formatter. class format_int { private: // Buffer should be large enough to hold all digits (digits10 + 1), @@ -4036,12 +3922,14 @@ class format_int { mutable char buffer_[buffer_size]; char* str_; - template auto format_unsigned(UInt value) -> char* { + template + FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* { auto n = static_cast>(value); return detail::format_decimal(buffer_, n, buffer_size - 1).begin; } - template auto format_signed(Int value) -> char* { + template + FMT_CONSTEXPR20 auto format_signed(Int value) -> char* { auto abs_value = static_cast>(value); bool negative = value < 0; if (negative) abs_value = 0 - abs_value; @@ -4051,39 +3939,35 @@ class format_int { } public: - explicit format_int(int value) : str_(format_signed(value)) {} - explicit format_int(long value) : str_(format_signed(value)) {} - explicit format_int(long long value) : str_(format_signed(value)) {} - explicit format_int(unsigned value) : str_(format_unsigned(value)) {} - explicit format_int(unsigned long value) : str_(format_unsigned(value)) {} - explicit format_int(unsigned long long value) + explicit FMT_CONSTEXPR20 format_int(int value) : str_(format_signed(value)) {} + explicit FMT_CONSTEXPR20 format_int(long value) + : str_(format_signed(value)) {} + explicit FMT_CONSTEXPR20 format_int(long long value) + : str_(format_signed(value)) {} + explicit FMT_CONSTEXPR20 format_int(unsigned value) + : str_(format_unsigned(value)) {} + explicit FMT_CONSTEXPR20 format_int(unsigned long value) + : str_(format_unsigned(value)) {} + explicit FMT_CONSTEXPR20 format_int(unsigned long long value) : str_(format_unsigned(value)) {} - /** Returns the number of characters written to the output buffer. */ - auto size() const -> size_t { + /// Returns the number of characters written to the output buffer. + FMT_CONSTEXPR20 auto size() const -> size_t { return detail::to_unsigned(buffer_ - str_ + buffer_size - 1); } - /** - Returns a pointer to the output buffer content. No terminating null - character is appended. - */ - auto data() const -> const char* { return str_; } + /// Returns a pointer to the output buffer content. No terminating null + /// character is appended. + FMT_CONSTEXPR20 auto data() const -> const char* { return str_; } - /** - Returns a pointer to the output buffer content with terminating null - character appended. - */ - auto c_str() const -> const char* { + /// Returns a pointer to the output buffer content with terminating null + /// character appended. + FMT_CONSTEXPR20 auto c_str() const -> const char* { buffer_[buffer_size - 1] = '\0'; return str_; } - /** - \rst - Returns the content of the output buffer as an ``std::string``. - \endrst - */ + /// Returns the content of the output buffer as an `std::string`. auto str() const -> std::string { return std::string(str_, size()); } }; @@ -4092,14 +3976,19 @@ struct formatter::value>> : formatter, Char> { template auto format(const T& value, FormatContext& ctx) const -> decltype(ctx.out()) { - using base = formatter, Char>; - return base::format(format_as(value), ctx); + auto&& val = format_as(value); // Make an lvalue reference for format. + return formatter, Char>::format(val, ctx); } }; -#define FMT_FORMAT_AS(Type, Base) \ - template \ - struct formatter : formatter {} +#define FMT_FORMAT_AS(Type, Base) \ + template \ + struct formatter : formatter { \ + template \ + auto format(Type value, FormatContext& ctx) const -> decltype(ctx.out()) { \ + return formatter::format(value, ctx); \ + } \ + } FMT_FORMAT_AS(signed char, int); FMT_FORMAT_AS(unsigned char, unsigned); @@ -4108,44 +3997,36 @@ FMT_FORMAT_AS(unsigned short, unsigned); FMT_FORMAT_AS(long, detail::long_type); FMT_FORMAT_AS(unsigned long, detail::ulong_type); FMT_FORMAT_AS(Char*, const Char*); -FMT_FORMAT_AS(std::basic_string, basic_string_view); FMT_FORMAT_AS(std::nullptr_t, const void*); FMT_FORMAT_AS(detail::std_string_view, basic_string_view); FMT_FORMAT_AS(void*, const void*); +template +class formatter, Char> + : public formatter, Char> {}; + template struct formatter : formatter, Char> {}; /** - \rst - Converts ``p`` to ``const void*`` for pointer formatting. - - **Example**:: - - auto s = fmt::format("{}", fmt::ptr(p)); - \endrst + * Converts `p` to `const void*` for pointer formatting. + * + * **Example**: + * + * auto s = fmt::format("{}", fmt::ptr(p)); */ template auto ptr(T p) -> const void* { static_assert(std::is_pointer::value, ""); return detail::bit_cast(p); } -template -auto ptr(const std::unique_ptr& p) -> const void* { - return p.get(); -} -template auto ptr(const std::shared_ptr& p) -> const void* { - return p.get(); -} /** - \rst - Converts ``e`` to the underlying type. - - **Example**:: - - enum class color { red, green, blue }; - auto s = fmt::format("{}", fmt::underlying(color::red)); - \endrst + * Converts `e` to the underlying type. + * + * **Example**: + * + * enum class color { red, green, blue }; + * auto s = fmt::format("{}", fmt::underlying(color::red)); */ template constexpr auto underlying(Enum e) noexcept -> underlying_t { @@ -4180,12 +4061,13 @@ template <> struct formatter { } template - auto format(bytes b, FormatContext& ctx) -> decltype(ctx.out()) { - detail::handle_dynamic_spec(specs_.width, - specs_.width_ref, ctx); + auto format(bytes b, FormatContext& ctx) const -> decltype(ctx.out()) { + auto specs = specs_; + detail::handle_dynamic_spec(specs.width, + specs.width_ref, ctx); detail::handle_dynamic_spec( - specs_.precision, specs_.precision_ref, ctx); - return detail::write_bytes(ctx.out(), b.data_, specs_); + specs.precision, specs.precision_ref, ctx); + return detail::write_bytes(ctx.out(), b.data_, specs); } }; @@ -4195,15 +4077,13 @@ template struct group_digits_view { }; /** - \rst - Returns a view that formats an integer value using ',' as a locale-independent - thousands separator. - - **Example**:: - - fmt::print("{}", fmt::group_digits(12345)); - // Output: "12,345" - \endrst + * Returns a view that formats an integer value using ',' as a + * locale-independent thousands separator. + * + * **Example**: + * + * fmt::print("{}", fmt::group_digits(12345)); + * // Output: "12,345" */ template auto group_digits(T value) -> group_digits_view { return {value}; @@ -4221,45 +4101,51 @@ template struct formatter> : formatter { } template - auto format(group_digits_view t, FormatContext& ctx) + auto format(group_digits_view t, FormatContext& ctx) const -> decltype(ctx.out()) { - detail::handle_dynamic_spec(specs_.width, - specs_.width_ref, ctx); + auto specs = specs_; + detail::handle_dynamic_spec(specs.width, + specs.width_ref, ctx); detail::handle_dynamic_spec( - specs_.precision, specs_.precision_ref, ctx); + specs.precision, specs.precision_ref, ctx); + auto arg = detail::make_write_int_arg(t.value, specs.sign); return detail::write_int( - ctx.out(), static_cast>(t.value), 0, specs_, - detail::digit_grouping("\3", ",")); + ctx.out(), static_cast>(arg.abs_value), + arg.prefix, specs, detail::digit_grouping("\3", ",")); } }; -template struct nested_view { - const formatter* fmt; +template struct nested_view { + const formatter* fmt; const T* value; }; -template struct formatter> { - FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* { +template +struct formatter, Char> { + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { return ctx.begin(); } - auto format(nested_view view, format_context& ctx) const + template + auto format(nested_view view, FormatContext& ctx) const -> decltype(ctx.out()) { return view.fmt->format(*view.value, ctx); } }; -template struct nested_formatter { +template struct nested_formatter { private: int width_; - detail::fill_t fill_; + detail::fill_t fill_; align_t align_ : 4; - formatter formatter_; + formatter formatter_; public: constexpr nested_formatter() : width_(0), align_(align_t::none) {} - FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* { - auto specs = detail::dynamic_format_specs(); + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto specs = detail::dynamic_format_specs(); auto it = parse_format_specs(ctx.begin(), ctx.end(), specs, ctx, detail::type::none_type); width_ = specs.width; @@ -4269,33 +4155,30 @@ template struct nested_formatter { return formatter_.parse(ctx); } - template - auto write_padded(format_context& ctx, F write) const -> decltype(ctx.out()) { + template + auto write_padded(FormatContext& ctx, F write) const -> decltype(ctx.out()) { if (width_ == 0) return write(ctx.out()); - auto buf = memory_buffer(); - write(std::back_inserter(buf)); - auto specs = format_specs<>(); + auto buf = basic_memory_buffer(); + write(basic_appender(buf)); + auto specs = format_specs(); specs.width = width_; specs.fill = fill_; specs.align = align_; - return detail::write(ctx.out(), string_view(buf.data(), buf.size()), specs); + return detail::write( + ctx.out(), basic_string_view(buf.data(), buf.size()), specs); } - auto nested(const T& value) const -> nested_view { - return nested_view{&formatter_, &value}; + auto nested(const T& value) const -> nested_view { + return nested_view{&formatter_, &value}; } }; /** - \rst - Converts *value* to ``std::string`` using the default format for type *T*. - - **Example**:: - - #include - - std::string answer = fmt::to_string(42); - \endrst + * Converts `value` to `std::string` using the default format for type `T`. + * + * **Example**: + * + * std::string answer = fmt::to_string(42); */ template ::value && !detail::has_format_as::value)> @@ -4336,20 +4219,20 @@ namespace detail { template void vformat_to(buffer& buf, basic_string_view fmt, typename vformat_args::type args, locale_ref loc) { - auto out = buffer_appender(buf); + auto out = basic_appender(buf); if (fmt.size() == 2 && equal2(fmt.data(), "{}")) { auto arg = args.get(0); - if (!arg) throw_format_error("argument not found"); + if (!arg) report_error("argument not found"); arg.visit(default_arg_formatter{out, args, loc}); return; } struct format_handler { basic_format_parse_context parse_context; - buffer_context context; + buffered_context context; - format_handler(buffer_appender p_out, basic_string_view str, - basic_format_args> p_args, + format_handler(basic_appender p_out, basic_string_view str, + basic_format_args> p_args, locale_ref p_loc) : parse_context(str), context(p_out, p_args, p_loc) {} @@ -4362,11 +4245,13 @@ void vformat_to(buffer& buf, basic_string_view fmt, return parse_context.next_arg_id(); } FMT_CONSTEXPR auto on_arg_id(int id) -> int { - return parse_context.check_arg_id(id), id; + parse_context.check_arg_id(id); + return id; } FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { + parse_context.check_arg_id(id); int arg_id = context.arg_id(id); - if (arg_id < 0) throw_format_error("argument not found"); + if (arg_id < 0) report_error("argument not found"); return arg_id; } @@ -4389,13 +4274,13 @@ void vformat_to(buffer& buf, basic_string_view fmt, detail::handle_dynamic_spec( specs.precision, specs.precision_ref, context); if (begin == end || *begin != '}') - throw_format_error("missing '}' in format string"); + report_error("missing '}' in format string"); context.advance_to(arg.visit( arg_formatter{context.out(), specs, context.locale()})); return begin; } - void on_error(const char* message) { throw_format_error(message); } + FMT_NORETURN void on_error(const char* message) { report_error(message); } }; detail::parse_format_string(fmt, format_handler(out, fmt, args, loc)); } @@ -4414,19 +4299,41 @@ extern template FMT_API auto decimal_point_impl(locale_ref) -> char; extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t; #endif // FMT_HEADER_ONLY +FMT_END_EXPORT + +template +template +FMT_CONSTEXPR FMT_INLINE auto native_formatter::format( + const T& val, FormatContext& ctx) const -> decltype(ctx.out()) { + if (specs_.width_ref.kind == arg_id_kind::none && + specs_.precision_ref.kind == arg_id_kind::none) { + return write(ctx.out(), val, specs_, ctx.locale()); + } + auto specs = specs_; + handle_dynamic_spec(specs.width, specs.width_ref, ctx); + handle_dynamic_spec(specs.precision, specs.precision_ref, + ctx); + return write(ctx.out(), val, specs, ctx.locale()); +} + } // namespace detail +FMT_BEGIN_EXPORT + +template +struct formatter + : detail::native_formatter {}; + #if FMT_USE_USER_DEFINED_LITERALS inline namespace literals { /** - \rst - User-defined literal equivalent of :func:`fmt::arg`. - - **Example**:: - - using namespace fmt::literals; - fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23); - \endrst + * User-defined literal equivalent of `fmt::arg`. + * + * **Example**: + * + * using namespace fmt::literals; + * fmt::print("The answer is {answer}.", "answer"_a=42); */ # if FMT_USE_NONTYPE_TEMPLATE_ARGS template constexpr auto operator""_a() { @@ -4441,6 +4348,23 @@ constexpr auto operator""_a(const char* s, size_t) -> detail::udl_arg { } // namespace literals #endif // FMT_USE_USER_DEFINED_LITERALS +FMT_API auto vformat(string_view fmt, format_args args) -> std::string; + +/** + * Formats `args` according to specifications in `fmt` and returns the result + * as a string. + * + * **Example**: + * + * #include + * std::string message = fmt::format("The answer is {}.", 42); + */ +template +FMT_NODISCARD FMT_INLINE auto format(format_string fmt, T&&... args) + -> std::string { + return vformat(fmt, fmt::make_format_args(args...)); +} + template ::value)> inline auto vformat(const Locale& loc, string_view fmt, format_args args) -> std::string { @@ -4486,26 +4410,6 @@ FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc, FMT_END_EXPORT -template -template -FMT_CONSTEXPR FMT_INLINE auto -formatter::value != - detail::type::custom_type>>::format(const T& val, - FormatContext& ctx) - const -> decltype(ctx.out()) { - if (specs_.width_ref.kind == detail::arg_id_kind::none && - specs_.precision_ref.kind == detail::arg_id_kind::none) { - return detail::write(ctx.out(), val, specs_, ctx.locale()); - } - auto specs = specs_; - detail::handle_dynamic_spec(specs.width, - specs.width_ref, ctx); - detail::handle_dynamic_spec( - specs.precision, specs.precision_ref, ctx); - return detail::write(ctx.out(), val, specs, ctx.locale()); -} - FMT_END_NAMESPACE #ifdef FMT_HEADER_ONLY @@ -4515,4 +4419,9 @@ FMT_END_NAMESPACE # define FMT_FUNC #endif +// Restore _LIBCPP_REMOVE_TRANSITIVE_INCLUDES. +#ifdef FMT_REMOVE_TRANSITIVE_INCLUDES +# undef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES +#endif + #endif // FMT_FORMAT_H_ diff --git a/src/fmt/os.h b/src/fmt/os.h index 6009ccc112..5c85ea08ff 100644 --- a/src/fmt/os.h +++ b/src/fmt/os.h @@ -8,18 +8,18 @@ #ifndef FMT_OS_H_ #define FMT_OS_H_ -#include -#include -#include -#include // std::system_error - #include "format.h" -#if defined __APPLE__ || defined(__FreeBSD__) +#ifndef FMT_MODULE +# include +# include +# include +# include // std::system_error + # if FMT_HAS_INCLUDE() -# include // for LC_NUMERIC_MASK on OS X +# include // LC_NUMERIC_MASK on macOS # endif -#endif +#endif // FMT_MODULE #ifndef FMT_USE_FCNTL // UWP doesn't provide _pipe. @@ -77,46 +77,33 @@ FMT_BEGIN_NAMESPACE FMT_BEGIN_EXPORT /** - \rst - A reference to a null-terminated string. It can be constructed from a C - string or ``std::string``. - - You can use one of the following type aliases for common character types: - - +---------------+-----------------------------+ - | Type | Definition | - +===============+=============================+ - | cstring_view | basic_cstring_view | - +---------------+-----------------------------+ - | wcstring_view | basic_cstring_view | - +---------------+-----------------------------+ - - This class is most useful as a parameter type to allow passing - different types of strings to a function, for example:: - - template - std::string format(cstring_view format_str, const Args & ... args); - - format("{}", 42); - format(std::string("{}"), 42); - \endrst + * A reference to a null-terminated string. It can be constructed from a C + * string or `std::string`. + * + * You can use one of the following type aliases for common character types: + * + * +---------------+-----------------------------+ + * | Type | Definition | + * +===============+=============================+ + * | cstring_view | basic_cstring_view | + * +---------------+-----------------------------+ + * | wcstring_view | basic_cstring_view | + * +---------------+-----------------------------+ + * + * This class is most useful as a parameter type for functions that wrap C APIs. */ template class basic_cstring_view { private: const Char* data_; public: - /** Constructs a string reference object from a C string. */ + /// Constructs a string reference object from a C string. basic_cstring_view(const Char* s) : data_(s) {} - /** - \rst - Constructs a string reference from an ``std::string`` object. - \endrst - */ + /// Constructs a string reference from an `std::string` object. basic_cstring_view(const std::basic_string& s) : data_(s.c_str()) {} - /** Returns the pointer to a C string. */ + /// Returns the pointer to a C string. auto c_str() const -> const Char* { return data_; } }; @@ -135,33 +122,30 @@ FMT_API std::system_error vwindows_error(int error_code, string_view format_str, format_args args); /** - \rst - Constructs a :class:`std::system_error` object with the description - of the form - - .. parsed-literal:: - **: ** - - where ** is the formatted message and ** is the - system message corresponding to the error code. - *error_code* is a Windows error code as given by ``GetLastError``. - If *error_code* is not a valid error code such as -1, the system message - will look like "error -1". - - **Example**:: - - // This throws a system_error with the description - // cannot open file 'madeup': The system cannot find the file specified. - // or similar (system message may vary). - const char *filename = "madeup"; - LPOFSTRUCT of = LPOFSTRUCT(); - HFILE file = OpenFile(filename, &of, OF_READ); - if (file == HFILE_ERROR) { - throw fmt::windows_error(GetLastError(), - "cannot open file '{}'", filename); - } - \endrst -*/ + * Constructs a `std::system_error` object with the description of the form + * + * : + * + * where `` is the formatted message and `` is the + * system message corresponding to the error code. + * `error_code` is a Windows error code as given by `GetLastError`. + * If `error_code` is not a valid error code such as -1, the system message + * will look like "error -1". + * + * **Example**: + * + * // This throws a system_error with the description + * // cannot open file 'madeup': The system cannot find the file + * specified. + * // or similar (system message may vary). + * const char *filename = "madeup"; + * LPOFSTRUCT of = LPOFSTRUCT(); + * HFILE file = OpenFile(filename, &of, OF_READ); + * if (file == HFILE_ERROR) { + * throw fmt::windows_error(GetLastError(), + * "cannot open file '{}'", filename); + * } + */ template std::system_error windows_error(int error_code, string_view message, const Args&... args) { @@ -227,13 +211,11 @@ class buffered_file { FMT_API auto descriptor() const -> int; - void vprint(string_view format_str, format_args args) { - fmt::vprint(file_, format_str, args); - } - - template - inline void print(string_view format_str, const Args&... args) { - vprint(format_str, fmt::make_format_args(args...)); + template + inline void print(string_view fmt, const T&... args) { + const auto& vargs = fmt::make_format_args(args...); + detail::is_locking() ? fmt::vprint_buffered(file_, fmt, vargs) + : fmt::vprint(file_, fmt, vargs); } }; @@ -384,7 +366,7 @@ class file_buffer final : public buffer { public: FMT_API file_buffer(cstring_view path, const ostream_params& params); - FMT_API file_buffer(file_buffer&& other); + FMT_API file_buffer(file_buffer&& other) noexcept; FMT_API ~file_buffer(); void flush() { @@ -401,11 +383,10 @@ class file_buffer final : public buffer { } // namespace detail -// Added {} below to work around default constructor error known to -// occur in Xcode versions 7.2.1 and 8.2.1. -constexpr detail::buffer_size buffer_size{}; +constexpr auto buffer_size = detail::buffer_size(); -/** A fast output stream which is not thread-safe. */ +/// A fast output stream for writing from a single thread. Writing from +/// multiple threads without external synchronization may result in a data race. class FMT_API ostream { private: FMT_MSC_WARNING(suppress : 4251) @@ -426,30 +407,25 @@ class FMT_API ostream { void close() { buffer_.close(); } - /** - Formats ``args`` according to specifications in ``fmt`` and writes the - output to the file. - */ + /// Formats `args` according to specifications in `fmt` and writes the + /// output to the file. template void print(format_string fmt, T&&... args) { - vformat_to(std::back_inserter(buffer_), fmt, - fmt::make_format_args(args...)); + vformat_to(appender(buffer_), fmt, fmt::make_format_args(args...)); } }; /** - \rst - Opens a file for writing. Supported parameters passed in *params*: - - * ````: Flags passed to `open - `_ - (``file::WRONLY | file::CREATE | file::TRUNC`` by default) - * ``buffer_size=``: Output buffer size - - **Example**:: - - auto out = fmt::output_file("guide.txt"); - out.print("Don't {}", "Panic"); - \endrst + * Opens a file for writing. Supported parameters passed in `params`: + * + * - ``: Flags passed to [open]( + * https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html) + * (`file::WRONLY | file::CREATE | file::TRUNC` by default) + * - `buffer_size=`: Output buffer size + * + * **Example**: + * + * auto out = fmt::output_file("guide.txt"); + * out.print("Don't {}", "Panic"); */ template inline auto output_file(cstring_view path, T... params) -> ostream { diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h index 26fb3b5ac0..98faef659f 100644 --- a/src/fmt/ostream.h +++ b/src/fmt/ostream.h @@ -8,7 +8,9 @@ #ifndef FMT_OSTREAM_H_ #define FMT_OSTREAM_H_ -#include // std::filebuf +#ifndef FMT_MODULE +# include // std::filebuf +#endif #ifdef _WIN32 # ifdef __GLIBCXX__ @@ -18,42 +20,11 @@ # include #endif -#include "format.h" +#include "chrono.h" // formatbuf FMT_BEGIN_NAMESPACE namespace detail { -template class formatbuf : public Streambuf { - private: - using char_type = typename Streambuf::char_type; - using streamsize = decltype(std::declval().sputn(nullptr, 0)); - using int_type = typename Streambuf::int_type; - using traits_type = typename Streambuf::traits_type; - - buffer& buffer_; - - public: - explicit formatbuf(buffer& buf) : buffer_(buf) {} - - protected: - // The put area is always empty. This makes the implementation simpler and has - // the advantage that the streambuf and the buffer are always in sync and - // sputc never writes into uninitialized memory. A disadvantage is that each - // call to sputc always results in a (virtual) call to overflow. There is no - // disadvantage here for sputn since this always results in a call to xsputn. - - auto overflow(int_type ch) -> int_type override { - if (!traits_type::eq_int_type(ch, traits_type::eof())) - buffer_.push_back(static_cast(ch)); - return ch; - } - - auto xsputn(const char_type* s, streamsize count) -> streamsize override { - buffer_.append(s, s + count); - return count; - } -}; - // Generate a unique explicit instantion in every translation unit using a tag // type in an anonymous namespace. namespace { @@ -73,12 +44,12 @@ auto get_file(std::filebuf&) -> FILE*; inline auto write_ostream_unicode(std::ostream& os, fmt::string_view data) -> bool { FILE* f = nullptr; -#if FMT_MSC_VERSION +#if FMT_MSC_VERSION && FMT_USE_RTTI if (auto* buf = dynamic_cast(os.rdbuf())) f = get_file(*buf); else return false; -#elif defined(_WIN32) && defined(__GLIBCXX__) +#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI auto* rdbuf = os.rdbuf(); if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf*>(rdbuf)) f = sfbuf->file(); @@ -143,9 +114,8 @@ template struct basic_ostream_formatter : formatter, Char> { void set_debug_format() = delete; - template - auto format(const T& value, basic_format_context& ctx) const - -> OutputIt { + template + auto format(const T& value, Context& ctx) const -> decltype(ctx.out()) { auto buffer = basic_memory_buffer(); detail::format_value(buffer, value); return formatter, Char>::format( @@ -158,22 +128,20 @@ using ostream_formatter = basic_ostream_formatter; template struct formatter, Char> : basic_ostream_formatter { - template - auto format(detail::streamed_view view, - basic_format_context& ctx) const -> OutputIt { + template + auto format(detail::streamed_view view, Context& ctx) const + -> decltype(ctx.out()) { return basic_ostream_formatter::format(view.value, ctx); } }; /** - \rst - Returns a view that formats `value` via an ostream ``operator<<``. - - **Example**:: - - fmt::print("Current thread id: {}\n", - fmt::streamed(std::this_thread::get_id())); - \endrst + * Returns a view that formats `value` via an ostream `operator<<`. + * + * **Example**: + * + * fmt::print("Current thread id: {}\n", + * fmt::streamed(std::this_thread::get_id())); */ template constexpr auto streamed(const T& value) -> detail::streamed_view { @@ -194,7 +162,7 @@ inline void vprint_directly(std::ostream& os, string_view format_str, FMT_EXPORT template void vprint(std::basic_ostream& os, basic_string_view> format_str, - basic_format_args>> args) { + typename detail::vformat_args::type args) { auto buffer = basic_memory_buffer(); detail::vformat_to(buffer, format_str, args); if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return; @@ -202,18 +170,16 @@ void vprint(std::basic_ostream& os, } /** - \rst - Prints formatted data to the stream *os*. - - **Example**:: - - fmt::print(cerr, "Don't {}!", "panic"); - \endrst + * Prints formatted data to the stream `os`. + * + * **Example**: + * + * fmt::print(cerr, "Don't {}!", "panic"); */ FMT_EXPORT template void print(std::ostream& os, format_string fmt, T&&... args) { const auto& vargs = fmt::make_format_args(args...); - if (detail::is_utf8()) + if (detail::use_utf8()) vprint(os, fmt, vargs); else detail::vprint_directly(os, fmt, vargs); @@ -224,7 +190,7 @@ template void print(std::wostream& os, basic_format_string...> fmt, Args&&... args) { - vprint(os, fmt, fmt::make_format_args>(args...)); + vprint(os, fmt, fmt::make_format_args>(args...)); } FMT_EXPORT template diff --git a/src/fmt/printf.h b/src/fmt/printf.h index 35445abce2..072cc6b309 100644 --- a/src/fmt/printf.h +++ b/src/fmt/printf.h @@ -8,8 +8,10 @@ #ifndef FMT_PRINTF_H_ #define FMT_PRINTF_H_ -#include // std::max -#include // std::numeric_limits +#ifndef FMT_MODULE +# include // std::max +# include // std::numeric_limits +#endif #include "format.h" @@ -22,7 +24,7 @@ template struct printf_formatter { template class basic_printf_context { private: - detail::buffer_appender out_; + basic_appender out_; basic_format_args args_; static_assert(std::is_same::value || @@ -34,26 +36,20 @@ template class basic_printf_context { using parse_context_type = basic_format_parse_context; template using formatter_type = printf_formatter; - /** - \rst - Constructs a ``printf_context`` object. References to the arguments are - stored in the context object so make sure they have appropriate lifetimes. - \endrst - */ - basic_printf_context(detail::buffer_appender out, + /// Constructs a `printf_context` object. References to the arguments are + /// stored in the context object so make sure they have appropriate lifetimes. + basic_printf_context(basic_appender out, basic_format_args args) : out_(out), args_(args) {} - auto out() -> detail::buffer_appender { return out_; } - void advance_to(detail::buffer_appender) {} + auto out() -> basic_appender { return out_; } + void advance_to(basic_appender) {} auto locale() -> detail::locale_ref { return {}; } auto arg(int id) const -> basic_format_arg { return args_.get(id); } - - void on_error(const char* message) { throw_format_error(message); } }; namespace detail { @@ -62,7 +58,7 @@ namespace detail { // signed and unsigned integers. template struct int_checker { template static auto fits_in_int(T value) -> bool { - unsigned max = max_value(); + unsigned max = to_unsigned(max_value()); return value <= max; } static auto fits_in_int(bool) -> bool { return true; } @@ -80,13 +76,13 @@ struct printf_precision_handler { template ::value)> auto operator()(T value) -> int { if (!int_checker::is_signed>::fits_in_int(value)) - throw_format_error("number is too big"); + report_error("number is too big"); return (std::max)(static_cast(value), 0); } template ::value)> auto operator()(T) -> int { - throw_format_error("precision is not integer"); + report_error("precision is not integer"); return 0; } }; @@ -193,12 +189,12 @@ template struct get_cstring { // Checks if an argument is a valid printf width specifier and sets // left alignment if it is negative. -template class printf_width_handler { +class printf_width_handler { private: - format_specs& specs_; + format_specs& specs_; public: - explicit printf_width_handler(format_specs& specs) : specs_(specs) {} + explicit printf_width_handler(format_specs& specs) : specs_(specs) {} template ::value)> auto operator()(T value) -> unsigned { @@ -207,14 +203,14 @@ template class printf_width_handler { specs_.align = align::left; width = 0 - width; } - unsigned int_max = max_value(); - if (width > int_max) throw_format_error("number is too big"); + unsigned int_max = to_unsigned(max_value()); + if (width > int_max) report_error("number is too big"); return static_cast(width); } template ::value)> auto operator()(T) -> unsigned { - throw_format_error("width is not integer"); + report_error("width is not integer"); return 0; } }; @@ -222,12 +218,12 @@ template class printf_width_handler { // Workaround for a bug with the XL compiler when initializing // printf_arg_formatter's base class. template -auto make_arg_formatter(buffer_appender iter, format_specs& s) +auto make_arg_formatter(basic_appender iter, format_specs& s) -> arg_formatter { return {iter, s, locale_ref()}; } -// The ``printf`` argument formatter. +// The `printf` argument formatter. template class printf_arg_formatter : public arg_formatter { private: @@ -239,11 +235,11 @@ class printf_arg_formatter : public arg_formatter { void write_null_pointer(bool is_string = false) { auto s = this->specs; s.type = presentation_type::none; - write_bytes(this->out, is_string ? "(null)" : "(nil)", s); + write_bytes(this->out, is_string ? "(null)" : "(nil)", s); } public: - printf_arg_formatter(buffer_appender iter, format_specs& s, + printf_arg_formatter(basic_appender iter, format_specs& s, context_type& ctx) : base(make_arg_formatter(iter, s)), context_(ctx) {} @@ -257,19 +253,18 @@ class printf_arg_formatter : public arg_formatter { base::operator()(value); return; } - format_specs fmt_specs = this->specs; - if (fmt_specs.type != presentation_type::none && - fmt_specs.type != presentation_type::chr) { + format_specs s = this->specs; + if (s.type != presentation_type::none && s.type != presentation_type::chr) { return (*this)(static_cast(value)); } - fmt_specs.sign = sign::none; - fmt_specs.alt = false; - fmt_specs.fill[0] = ' '; // Ignore '0' flag for char types. + s.sign = sign::none; + s.alt = false; + s.fill = ' '; // Ignore '0' flag for char types. // align::numeric needs to be overwritten here since the '0' flag is // ignored for non-numeric types - if (fmt_specs.align == align::none || fmt_specs.align == align::numeric) - fmt_specs.align = align::right; - write(this->out, static_cast(value), fmt_specs); + if (s.align == align::none || s.align == align::numeric) + s.align = align::right; + write(this->out, static_cast(value), s); } template ::value)> @@ -277,7 +272,6 @@ class printf_arg_formatter : public arg_formatter { base::operator()(value); } - /** Formats a null-terminated C string. */ void operator()(const char* value) { if (value) base::operator()(value); @@ -285,7 +279,6 @@ class printf_arg_formatter : public arg_formatter { write_null_pointer(this->specs.type != presentation_type::pointer); } - /** Formats a null-terminated wide C string. */ void operator()(const wchar_t* value) { if (value) base::operator()(value); @@ -295,7 +288,6 @@ class printf_arg_formatter : public arg_formatter { void operator()(basic_string_view value) { base::operator()(value); } - /** Formats a pointer. */ void operator()(const void* value) { if (value) base::operator()(value); @@ -303,7 +295,6 @@ class printf_arg_formatter : public arg_formatter { write_null_pointer(); } - /** Formats an argument of a custom (user-defined) type. */ void operator()(typename basic_format_arg::handle handle) { auto parse_ctx = basic_format_parse_context({}); handle.format(parse_ctx, context_); @@ -311,7 +302,7 @@ class printf_arg_formatter : public arg_formatter { }; template -void parse_flags(format_specs& specs, const Char*& it, const Char* end) { +void parse_flags(format_specs& specs, const Char*& it, const Char* end) { for (; it != end; ++it) { switch (*it) { case '-': @@ -321,7 +312,7 @@ void parse_flags(format_specs& specs, const Char*& it, const Char* end) { specs.sign = sign::plus; break; case '0': - specs.fill[0] = '0'; + specs.fill = '0'; break; case ' ': if (specs.sign != sign::plus) specs.sign = sign::space; @@ -336,7 +327,7 @@ void parse_flags(format_specs& specs, const Char*& it, const Char* end) { } template -auto parse_header(const Char*& it, const Char* end, format_specs& specs, +auto parse_header(const Char*& it, const Char* end, format_specs& specs, GetArg get_arg) -> int { int arg_index = -1; Char c = *it; @@ -348,11 +339,11 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs, ++it; arg_index = value != -1 ? value : max_value(); } else { - if (c == '0') specs.fill[0] = '0'; + if (c == '0') specs.fill = '0'; if (value != 0) { // Nonzero value means that we parsed width and don't need to // parse it or flags again, so return now. - if (value == -1) throw_format_error("number is too big"); + if (value == -1) report_error("number is too big"); specs.width = value; return arg_index; } @@ -363,17 +354,17 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs, if (it != end) { if (*it >= '0' && *it <= '9') { specs.width = parse_nonnegative_int(it, end, -1); - if (specs.width == -1) throw_format_error("number is too big"); + if (specs.width == -1) report_error("number is too big"); } else if (*it == '*') { ++it; specs.width = static_cast( - get_arg(-1).visit(detail::printf_width_handler(specs))); + get_arg(-1).visit(detail::printf_width_handler(specs))); } } return arg_index; } -inline auto parse_printf_presentation_type(char c, type t) +inline auto parse_printf_presentation_type(char c, type t, bool& upper) -> presentation_type { using pt = presentation_type; constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; @@ -382,26 +373,31 @@ inline auto parse_printf_presentation_type(char c, type t) return in(t, integral_set) ? pt::dec : pt::none; case 'o': return in(t, integral_set) ? pt::oct : pt::none; - case 'x': - return in(t, integral_set) ? pt::hex_lower : pt::none; case 'X': - return in(t, integral_set) ? pt::hex_upper : pt::none; - case 'a': - return in(t, float_set) ? pt::hexfloat_lower : pt::none; - case 'A': - return in(t, float_set) ? pt::hexfloat_upper : pt::none; - case 'e': - return in(t, float_set) ? pt::exp_lower : pt::none; + upper = true; + FMT_FALLTHROUGH; + case 'x': + return in(t, integral_set) ? pt::hex : pt::none; case 'E': - return in(t, float_set) ? pt::exp_upper : pt::none; - case 'f': - return in(t, float_set) ? pt::fixed_lower : pt::none; + upper = true; + FMT_FALLTHROUGH; + case 'e': + return in(t, float_set) ? pt::exp : pt::none; case 'F': - return in(t, float_set) ? pt::fixed_upper : pt::none; - case 'g': - return in(t, float_set) ? pt::general_lower : pt::none; + upper = true; + FMT_FALLTHROUGH; + case 'f': + return in(t, float_set) ? pt::fixed : pt::none; case 'G': - return in(t, float_set) ? pt::general_upper : pt::none; + upper = true; + FMT_FALLTHROUGH; + case 'g': + return in(t, float_set) ? pt::general : pt::none; + case 'A': + upper = true; + FMT_FALLTHROUGH; + case 'a': + return in(t, float_set) ? pt::hexfloat : pt::none; case 'c': return in(t, integral_set) ? pt::chr : pt::none; case 's': @@ -416,7 +412,7 @@ inline auto parse_printf_presentation_type(char c, type t) template void vprintf(buffer& buf, basic_string_view format, basic_format_args args) { - using iterator = buffer_appender; + using iterator = basic_appender; auto out = iterator(buf); auto context = basic_printf_context(out, args); auto parse_ctx = basic_format_parse_context(format); @@ -447,12 +443,12 @@ void vprintf(buffer& buf, basic_string_view format, } write(out, basic_string_view(start, to_unsigned(it - 1 - start))); - auto specs = format_specs(); + auto specs = format_specs(); specs.align = align::right; // Parse argument index, flags and width. int arg_index = parse_header(it, end, specs, get_arg); - if (arg_index == 0) throw_format_error("argument not found"); + if (arg_index == 0) report_error("argument not found"); // Parse precision. if (it != end && *it == '.') { @@ -474,7 +470,7 @@ void vprintf(buffer& buf, basic_string_view format, // specified, the '0' flag is ignored if (specs.precision >= 0 && arg.is_integral()) { // Ignore '0' for non-numeric types or if '-' present. - specs.fill[0] = ' '; + specs.fill = ' '; } if (specs.precision >= 0 && arg.type() == type::cstring_type) { auto str = arg.visit(get_cstring()); @@ -485,12 +481,12 @@ void vprintf(buffer& buf, basic_string_view format, arg = make_arg>(sv); } if (specs.alt && arg.visit(is_zero_int())) specs.alt = false; - if (specs.fill[0] == '0') { + if (specs.fill.template get() == '0') { if (arg.is_arithmetic() && specs.align != align::left) specs.align = align::numeric; else - specs.fill[0] = ' '; // Ignore '0' flag for non-numeric types or if '-' - // flag is also present. + specs.fill = ' '; // Ignore '0' flag for non-numeric types or if '-' + // flag is also present. } // Parse length and convert the argument to the required type. @@ -534,7 +530,7 @@ void vprintf(buffer& buf, basic_string_view format, } // Parse type. - if (it == end) throw_format_error("invalid format string"); + if (it == end) report_error("invalid format string"); char type = static_cast(*it++); if (arg.is_integral()) { // Normalize type. @@ -548,9 +544,11 @@ void vprintf(buffer& buf, basic_string_view format, break; } } - specs.type = parse_printf_presentation_type(type, arg.type()); + bool upper = false; + specs.type = parse_printf_presentation_type(type, arg.type(), upper); if (specs.type == presentation_type::none) - throw_format_error("invalid format specifier"); + report_error("invalid format specifier"); + specs.upper = upper; start = it; @@ -567,29 +565,21 @@ using wprintf_context = basic_printf_context; using printf_args = basic_format_args; using wprintf_args = basic_format_args; -/** - \rst - Constructs an `~fmt::format_arg_store` object that contains references to - arguments and can be implicitly converted to `~fmt::printf_args`. - \endrst - */ -template -inline auto make_printf_args(const T&... args) - -> format_arg_store { - return {args...}; +/// Constructs an `format_arg_store` object that contains references to +/// arguments and can be implicitly converted to `printf_args`. +template +inline auto make_printf_args(T&... args) + -> decltype(fmt::make_format_args>(args...)) { + return fmt::make_format_args>(args...); } -// DEPRECATED! -template -inline auto make_wprintf_args(const T&... args) - -> format_arg_store { - return {args...}; -} +template struct vprintf_args { + using type = basic_format_args>; +}; template -inline auto vsprintf( - basic_string_view fmt, - basic_format_args>> args) +inline auto vsprintf(basic_string_view fmt, + typename vprintf_args::type args) -> std::basic_string { auto buf = basic_memory_buffer(); detail::vprintf(buf, fmt, args); @@ -597,26 +587,22 @@ inline auto vsprintf( } /** - \rst - Formats arguments and returns the result as a string. - - **Example**:: - - std::string message = fmt::sprintf("The answer is %d", 42); - \endrst -*/ -template ::value, char_t>> + * Formats `args` according to specifications in `fmt` and returns the result + * as as string. + * + * **Example**: + * + * std::string message = fmt::sprintf("The answer is %d", 42); + */ +template > inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string { return vsprintf(detail::to_string_view(fmt), fmt::make_format_args>(args...)); } template -inline auto vfprintf( - std::FILE* f, basic_string_view fmt, - basic_format_args>> args) - -> int { +inline auto vfprintf(std::FILE* f, basic_string_view fmt, + typename vprintf_args::type args) -> int { auto buf = basic_memory_buffer(); detail::vprintf(buf, fmt, args); size_t size = buf.size(); @@ -626,36 +612,33 @@ inline auto vfprintf( } /** - \rst - Prints formatted data to the file *f*. - - **Example**:: - - fmt::fprintf(stderr, "Don't %s!", "panic"); - \endrst + * Formats `args` according to specifications in `fmt` and writes the output + * to `f`. + * + * **Example**: + * + * fmt::fprintf(stderr, "Don't %s!", "panic"); */ template > inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int { return vfprintf(f, detail::to_string_view(fmt), - fmt::make_format_args>(args...)); + make_printf_args(args...)); } template -FMT_DEPRECATED inline auto vprintf( - basic_string_view fmt, - basic_format_args>> args) +FMT_DEPRECATED inline auto vprintf(basic_string_view fmt, + typename vprintf_args::type args) -> int { return vfprintf(stdout, fmt, args); } /** - \rst - Prints formatted data to ``stdout``. - - **Example**:: - - fmt::printf("Elapsed time: %.2f seconds", 1.23); - \endrst + * Formats `args` according to specifications in `fmt` and writes the output + * to `stdout`. + * + * **Example**: + * + * fmt::printf("Elapsed time: %.2f seconds", 1.23); */ template inline auto printf(string_view fmt, const T&... args) -> int { @@ -664,7 +647,7 @@ inline auto printf(string_view fmt, const T&... args) -> int { template FMT_DEPRECATED inline auto printf(basic_string_view fmt, const T&... args) -> int { - return vfprintf(stdout, fmt, make_wprintf_args(args...)); + return vfprintf(stdout, fmt, make_printf_args(args...)); } FMT_END_EXPORT diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h index a9cd60e594..0d3dfbd8d3 100644 --- a/src/fmt/ranges.h +++ b/src/fmt/ranges.h @@ -8,67 +8,31 @@ #ifndef FMT_RANGES_H_ #define FMT_RANGES_H_ -#include -#include -#include +#ifndef FMT_MODULE +# include +# include +# include +# include +# include +# include +#endif #include "format.h" FMT_BEGIN_NAMESPACE +FMT_EXPORT +enum class range_format { disabled, map, set, sequence, string, debug_string }; + namespace detail { -template -auto copy(const Range& range, OutputIt out) -> OutputIt { - for (auto it = range.begin(), end = range.end(); it != end; ++it) - *out++ = *it; - return out; -} - -template -auto copy(const char* str, OutputIt out) -> OutputIt { - while (*str) *out++ = *str++; - return out; -} - -template auto copy(char ch, OutputIt out) -> OutputIt { - *out++ = ch; - return out; -} - -template auto copy(wchar_t ch, OutputIt out) -> OutputIt { - *out++ = ch; - return out; -} - -// Returns true if T has a std::string-like interface, like std::string_view. -template class is_std_string_like { - template - static auto check(U* p) - -> decltype((void)p->find('a'), p->length(), (void)p->data(), int()); - template static void check(...); - - public: - static constexpr const bool value = - is_string::value || - std::is_convertible>::value || - !std::is_void(nullptr))>::value; -}; - -template -struct is_std_string_like> : std::true_type {}; - template class is_map { template static auto check(U*) -> typename U::mapped_type; template static void check(...); public: -#ifdef FMT_FORMAT_MAP_AS_LIST // DEPRECATED! - static constexpr const bool value = false; -#else static constexpr const bool value = !std::is_void(nullptr))>::value; -#endif }; template class is_set { @@ -76,12 +40,8 @@ template class is_set { template static void check(...); public: -#ifdef FMT_FORMAT_SET_AS_LIST // DEPRECATED! - static constexpr const bool value = false; -#else static constexpr const bool value = !std::is_void(nullptr))>::value && !is_map::value; -#endif }; template struct conditional_helper {}; @@ -110,17 +70,17 @@ template struct has_member_fn_begin_end_t : std::false_type {}; template -struct has_member_fn_begin_end_t().begin()), +struct has_member_fn_begin_end_t().begin()), decltype(std::declval().end())>> : std::true_type {}; -// Member function overload +// Member function overloads. template auto range_begin(T&& rng) FMT_DECLTYPE_RETURN(static_cast(rng).begin()); template auto range_end(T&& rng) FMT_DECLTYPE_RETURN(static_cast(rng).end()); -// ADL overload. Only participates in overload resolution if member functions +// ADL overloads. Only participate in overload resolution if member functions // are not found. template auto range_begin(T&& rng) @@ -141,16 +101,16 @@ struct has_mutable_begin_end : std::false_type {}; template struct has_const_begin_end< - T, - void_t< - decltype(detail::range_begin(std::declval&>())), - decltype(detail::range_end(std::declval&>()))>> + T, void_t&>())), + decltype(detail::range_end( + std::declval&>()))>> : std::true_type {}; template struct has_mutable_begin_end< - T, void_t())), - decltype(detail::range_end(std::declval())), + T, void_t())), + decltype(detail::range_end(std::declval())), // the extra int here is because older versions of MSVC don't // SFINAE properly unless there are distinct types int>> : std::true_type {}; @@ -206,12 +166,13 @@ class is_tuple_formattable_ { static constexpr const bool value = false; }; template class is_tuple_formattable_ { - template - static auto check2(index_sequence, - integer_sequence) -> std::true_type; - static auto check2(...) -> std::false_type; - template - static auto check(index_sequence) -> decltype(check2( + template + static auto all_true(index_sequence, + integer_sequence= 0)...>) -> std::true_type; + static auto all_true(...) -> std::false_type; + + template + static auto check(index_sequence) -> decltype(all_true( index_sequence{}, integer_sequence::type, @@ -292,6 +253,18 @@ FMT_CONSTEXPR auto maybe_set_debug_format(Formatter& f, bool set) template FMT_CONSTEXPR void maybe_set_debug_format(Formatter&, ...) {} +template +struct range_format_kind_ + : std::integral_constant, T>::value + ? range_format::disabled + : is_map::value ? range_format::map + : is_set::value ? range_format::set + : range_format::sequence> {}; + +template +using range_format_constant = std::integral_constant; + // These are not generic lambdas for compatibility with C++11. template struct parse_empty_specs { template FMT_CONSTEXPR void operator()(Formatter& f) { @@ -305,8 +278,7 @@ template struct format_tuple_element { template void operator()(const formatter& f, const T& v) { - if (i > 0) - ctx.advance_to(detail::copy_str(separator, ctx.out())); + if (i > 0) ctx.advance_to(detail::copy(separator, ctx.out())); ctx.advance_to(f.format(v, ctx)); ++i; } @@ -358,8 +330,7 @@ struct formatter FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { auto it = ctx.begin(); - if (it != ctx.end() && *it != '}') - FMT_THROW(format_error("invalid format specifier")); + if (it != ctx.end() && *it != '}') report_error("invalid format specifier"); detail::for_each(formatters_, detail::parse_empty_specs{ctx}); return it; } @@ -367,19 +338,17 @@ struct formatter auto format(const Tuple& value, FormatContext& ctx) const -> decltype(ctx.out()) { - ctx.advance_to(detail::copy_str(opening_bracket_, ctx.out())); + ctx.advance_to(detail::copy(opening_bracket_, ctx.out())); detail::for_each2( formatters_, value, detail::format_tuple_element{0, ctx, separator_}); - return detail::copy_str(closing_bracket_, ctx.out()); + return detail::copy(closing_bracket_, ctx.out()); } }; template struct is_range { static constexpr const bool value = - detail::is_range_::value && !detail::is_std_string_like::value && - !std::is_convertible>::value && - !std::is_convertible>::value; + detail::is_range_::value && !detail::has_to_string_view::value; }; namespace detail { @@ -401,8 +370,8 @@ template struct range_mapper { template using range_formatter_type = - formatter>{}.map( - std::declval()))>, + formatter>{} + .map(std::declval()))>, Char>; template @@ -438,6 +407,24 @@ struct range_formatter< detail::string_literal{}; basic_string_view closing_bracket_ = detail::string_literal{}; + bool is_debug = false; + + template ::value)> + auto write_debug_string(Output& out, It it, Sentinel end) const -> Output { + auto buf = basic_memory_buffer(); + for (; it != end; ++it) buf.push_back(*it); + auto specs = format_specs(); + specs.type = presentation_type::debug; + return detail::write( + out, basic_string_view(buf.data(), buf.size()), specs); + } + + template ::value)> + auto write_debug_string(Output& out, It, Sentinel) const -> Output { + return out; + } public: FMT_CONSTEXPR range_formatter() {} @@ -460,17 +447,37 @@ struct range_formatter< FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { auto it = ctx.begin(); auto end = ctx.end(); + detail::maybe_set_debug_format(underlying_, true); + if (it == end) return underlying_.parse(ctx); - if (it != end && *it == 'n') { + switch (detail::to_ascii(*it)) { + case 'n': set_brackets({}, {}); ++it; + break; + case '?': + is_debug = true; + set_brackets({}, {}); + ++it; + if (it == end || *it != 's') report_error("invalid format specifier"); + FMT_FALLTHROUGH; + case 's': + if (!std::is_same::value) + report_error("invalid format specifier"); + if (!is_debug) { + set_brackets(detail::string_literal{}, + detail::string_literal{}); + set_separator({}); + detail::maybe_set_debug_format(underlying_, false); + } + ++it; + return it; } if (it != end && *it != '}') { - if (*it != ':') FMT_THROW(format_error("invalid format specifier")); + if (*it != ':') report_error("invalid format specifier"); + detail::maybe_set_debug_format(underlying_, false); ++it; - } else { - detail::maybe_set_debug_format(underlying_, true); } ctx.advance_to(it); @@ -479,80 +486,27 @@ struct range_formatter< template auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) { - detail::range_mapper> mapper; + auto mapper = detail::range_mapper>(); auto out = ctx.out(); - out = detail::copy_str(opening_bracket_, out); - int i = 0; auto it = detail::range_begin(range); auto end = detail::range_end(range); + if (is_debug) return write_debug_string(out, std::move(it), end); + + out = detail::copy(opening_bracket_, out); + int i = 0; for (; it != end; ++it) { - if (i > 0) out = detail::copy_str(separator_, out); + if (i > 0) out = detail::copy(separator_, out); ctx.advance_to(out); - auto&& item = *it; + auto&& item = *it; // Need an lvalue out = underlying_.format(mapper.map(item), ctx); ++i; } - out = detail::copy_str(closing_bracket_, out); + out = detail::copy(closing_bracket_, out); return out; } }; -enum class range_format { disabled, map, set, sequence, string, debug_string }; - -namespace detail { -template -struct range_format_kind_ - : std::integral_constant, T>::value - ? range_format::disabled - : is_map::value ? range_format::map - : is_set::value ? range_format::set - : range_format::sequence> {}; - -template -struct range_default_formatter; - -template -using range_format_constant = std::integral_constant; - -template -struct range_default_formatter< - K, R, Char, - enable_if_t<(K == range_format::sequence || K == range_format::map || - K == range_format::set)>> { - using range_type = detail::maybe_const_range; - range_formatter, Char> underlying_; - - FMT_CONSTEXPR range_default_formatter() { init(range_format_constant()); } - - FMT_CONSTEXPR void init(range_format_constant) { - underlying_.set_brackets(detail::string_literal{}, - detail::string_literal{}); - } - - FMT_CONSTEXPR void init(range_format_constant) { - underlying_.set_brackets(detail::string_literal{}, - detail::string_literal{}); - underlying_.underlying().set_brackets({}, {}); - underlying_.underlying().set_separator( - detail::string_literal{}); - } - - FMT_CONSTEXPR void init(range_format_constant) {} - - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return underlying_.parse(ctx); - } - - template - auto format(range_type& range, FormatContext& ctx) const - -> decltype(ctx.out()) { - return underlying_.format(range, ctx); - } -}; -} // namespace detail - +FMT_EXPORT template struct range_format_kind : conditional_t< @@ -562,16 +516,140 @@ struct range_format_kind template struct formatter< R, Char, - enable_if_t::value != - range_format::disabled> + enable_if_t::value != range_format::disabled && + range_format_kind::value != range_format::map && + range_format_kind::value != range_format::string && + range_format_kind::value != range_format::debug_string> // Workaround a bug in MSVC 2015 and earlier. #if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910 - , - detail::is_formattable_delayed + , + detail::is_formattable_delayed #endif - >::value>> - : detail::range_default_formatter::value, R, - Char> { + >::value>> { + private: + using range_type = detail::maybe_const_range; + range_formatter, Char> range_formatter_; + + public: + using nonlocking = void; + + FMT_CONSTEXPR formatter() { + if (detail::const_check(range_format_kind::value != + range_format::set)) + return; + range_formatter_.set_brackets(detail::string_literal{}, + detail::string_literal{}); + } + + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + return range_formatter_.parse(ctx); + } + + template + auto format(range_type& range, FormatContext& ctx) const + -> decltype(ctx.out()) { + return range_formatter_.format(range, ctx); + } +}; + +// A map formatter. +template +struct formatter< + R, Char, + enable_if_t::value == range_format::map>> { + private: + using map_type = detail::maybe_const_range; + using element_type = detail::uncvref_type; + + decltype(detail::tuple::get_formatters( + detail::tuple_index_sequence())) formatters_; + bool no_delimiters_ = false; + + public: + FMT_CONSTEXPR formatter() {} + + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + auto it = ctx.begin(); + auto end = ctx.end(); + if (it != end) { + if (detail::to_ascii(*it) == 'n') { + no_delimiters_ = true; + ++it; + } + if (it != end && *it != '}') { + if (*it != ':') report_error("invalid format specifier"); + ++it; + } + ctx.advance_to(it); + } + detail::for_each(formatters_, detail::parse_empty_specs{ctx}); + return it; + } + + template + auto format(map_type& map, FormatContext& ctx) const -> decltype(ctx.out()) { + auto out = ctx.out(); + basic_string_view open = detail::string_literal{}; + if (!no_delimiters_) out = detail::copy(open, out); + int i = 0; + auto mapper = detail::range_mapper>(); + basic_string_view sep = detail::string_literal{}; + for (auto&& value : map) { + if (i > 0) out = detail::copy(sep, out); + ctx.advance_to(out); + detail::for_each2(formatters_, mapper.map(value), + detail::format_tuple_element{ + 0, ctx, detail::string_literal{}}); + ++i; + } + basic_string_view close = detail::string_literal{}; + if (!no_delimiters_) out = detail::copy(close, out); + return out; + } +}; + +// A (debug_)string formatter. +template +struct formatter< + R, Char, + enable_if_t::value == range_format::string || + range_format_kind::value == + range_format::debug_string>> { + private: + using range_type = detail::maybe_const_range; + using string_type = + conditional_t, + decltype(detail::range_begin(std::declval())), + decltype(detail::range_end(std::declval()))>::value, + detail::std_string_view, std::basic_string>; + + formatter underlying_; + + public: + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + return underlying_.parse(ctx); + } + + template + auto format(range_type& range, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto out = ctx.out(); + if (detail::const_check(range_format_kind::value == + range_format::debug_string)) + *out++ = '"'; + out = underlying_.format( + string_type{detail::range_begin(range), detail::range_end(range)}, ctx); + if (detail::const_check(range_format_kind::value == + range_format::debug_string)) + *out++ = '"'; + return out; + } }; template @@ -581,7 +659,7 @@ struct join_view : detail::view { basic_string_view sep; join_view(It b, Sentinel e, basic_string_view s) - : begin(b), end(e), sep(s) {} + : begin(std::move(b)), end(e), sep(s) {} }; template @@ -595,60 +673,62 @@ struct formatter, Char> { #endif formatter, Char> value_formatter_; + using view_ref = conditional_t::value, + const join_view&, + join_view&&>; + public: + using nonlocking = void; + template FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* { return value_formatter_.parse(ctx); } template - auto format(const join_view& value, - FormatContext& ctx) const -> decltype(ctx.out()) { - auto it = value.begin; + auto format(view_ref& value, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto it = std::forward(value).begin; auto out = ctx.out(); - if (it != value.end) { + if (it == value.end) return out; + out = value_formatter_.format(*it, ctx); + ++it; + while (it != value.end) { + out = detail::copy(value.sep.begin(), value.sep.end(), out); + ctx.advance_to(out); out = value_formatter_.format(*it, ctx); ++it; - while (it != value.end) { - out = detail::copy_str(value.sep.begin(), value.sep.end(), out); - ctx.advance_to(out); - out = value_formatter_.format(*it, ctx); - ++it; - } } return out; } }; -/** - Returns a view that formats the iterator range `[begin, end)` with elements - separated by `sep`. - */ +/// Returns a view that formats the iterator range `[begin, end)` with elements +/// separated by `sep`. template auto join(It begin, Sentinel end, string_view sep) -> join_view { - return {begin, end, sep}; + return {std::move(begin), end, sep}; } /** - \rst - Returns a view that formats `range` with elements separated by `sep`. - - **Example**:: - - std::vector v = {1, 2, 3}; - fmt::print("{}", fmt::join(v, ", ")); - // Output: "1, 2, 3" - - ``fmt::join`` applies passed format specifiers to the range elements:: - - fmt::print("{:02}", fmt::join(v, ", ")); - // Output: "01, 02, 03" - \endrst + * Returns a view that formats `range` with elements separated by `sep`. + * + * **Example**: + * + * auto v = std::vector{1, 2, 3}; + * fmt::print("{}", fmt::join(v, ", ")); + * // Output: 1, 2, 3 + * + * `fmt::join` applies passed format specifiers to the range elements: + * + * fmt::print("{:02}", fmt::join(v, ", ")); + * // Output: 01, 02, 03 */ template -auto join(Range&& range, string_view sep) - -> join_view, detail::sentinel_t> { - return join(std::begin(range), std::end(range), sep); +auto join(Range&& r, string_view sep) + -> join_view { + return {detail::range_begin(r), detail::range_end(r), sep}; } template struct tuple_join_view : detail::view { @@ -700,7 +780,7 @@ struct formatter, Char> { if (N > 1) { auto end1 = do_parse(ctx, std::integral_constant()); if (end != end1) - FMT_THROW(format_error("incompatible format specs for tuple elements")); + report_error("incompatible format specs for tuple elements"); } #endif return end; @@ -719,12 +799,10 @@ struct formatter, Char> { typename FormatContext::iterator { auto out = std::get(formatters_) .format(std::get(value.tuple), ctx); - if (N > 1) { - out = std::copy(value.sep.begin(), value.sep.end(), out); - ctx.advance_to(out); - return do_format(value, ctx, std::integral_constant()); - } - return out; + if (N <= 1) return out; + out = detail::copy(value.sep, out); + ctx.advance_to(out); + return do_format(value, ctx, std::integral_constant()); } }; @@ -769,15 +847,13 @@ struct formatter< FMT_BEGIN_EXPORT /** - \rst - Returns an object that formats `tuple` with elements separated by `sep`. - - **Example**:: - - std::tuple t = {1, 'a'}; - fmt::print("{}", fmt::join(t, ", ")); - // Output: "1, a" - \endrst + * Returns an object that formats `std::tuple` with elements separated by `sep`. + * + * **Example**: + * + * auto t = std::tuple{1, 'a'}; + * fmt::print("{}", fmt::join(t, ", ")); + * // Output: 1, a */ template FMT_CONSTEXPR auto join(const std::tuple& tuple, string_view sep) @@ -786,15 +862,13 @@ FMT_CONSTEXPR auto join(const std::tuple& tuple, string_view sep) } /** - \rst - Returns an object that formats `initializer_list` with elements separated by - `sep`. - - **Example**:: - - fmt::print("{}", fmt::join({1, 2, 3}, ", ")); - // Output: "1, 2, 3" - \endrst + * Returns an object that formats `std::initializer_list` with elements + * separated by `sep`. + * + * **Example**: + * + * fmt::print("{}", fmt::join({1, 2, 3}, ", ")); + * // Output: "1, 2, 3" */ template auto join(std::initializer_list list, string_view sep) diff --git a/src/fmt/std.h b/src/fmt/std.h index 7cff115920..fb43940bc0 100644 --- a/src/fmt/std.h +++ b/src/fmt/std.h @@ -8,39 +8,47 @@ #ifndef FMT_STD_H_ #define FMT_STD_H_ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include - #include "format.h" #include "ostream.h" +#ifndef FMT_MODULE +# include +# include +# include +# include +# include +# include +# include +# include +# include +# include +# include + +// Check FMT_CPLUSPLUS to suppress a bogus warning in MSVC. +# if FMT_CPLUSPLUS >= 201703L +# if FMT_HAS_INCLUDE() +# include +# endif +# if FMT_HAS_INCLUDE() +# include +# endif +# if FMT_HAS_INCLUDE() +# include +# endif +# endif +// Use > instead of >= in the version check because may be +// available after C++17 but before C++20 is marked as implemented. +# if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE() +# include +# endif +# if FMT_CPLUSPLUS > 202002L && FMT_HAS_INCLUDE() +# include +# endif +#endif // FMT_MODULE + #if FMT_HAS_INCLUDE() # include #endif -// Checking FMT_CPLUSPLUS for warning suppression in MSVC. -#if FMT_CPLUSPLUS >= 201703L -# if FMT_HAS_INCLUDE() -# include -# endif -# if FMT_HAS_INCLUDE() -# include -# endif -# if FMT_HAS_INCLUDE() -# include -# endif -#endif - -#if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE() -# include -#endif // GCC 4 does not support FMT_HAS_INCLUDE. #if FMT_HAS_INCLUDE() || defined(__GLIBCXX__) @@ -52,17 +60,6 @@ # endif #endif -// Check if typeid is available. -#ifndef FMT_USE_TYPEID -// __RTTI is for EDG compilers. In MSVC typeid is available without RTTI. -# if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || FMT_MSC_VERSION || \ - defined(__INTEL_RTTI__) || defined(__RTTI) -# define FMT_USE_TYPEID 1 -# else -# define FMT_USE_TYPEID 0 -# endif -#endif - // For older Xcode versions, __cpp_lib_xxx flags are inaccurately defined. #ifndef FMT_CPP_LIB_FILESYSTEM # ifdef __cpp_lib_filesystem @@ -117,7 +114,7 @@ void write_escaped_path(basic_memory_buffer& quoted, FMT_EXPORT template struct formatter { private: - format_specs specs_; + format_specs specs_; detail::arg_ref width_ref_; bool debug_ = false; char path_type_ = 0; @@ -137,18 +134,16 @@ template struct formatter { debug_ = true; ++it; } - if (it != end && (*it == 'g')) path_type_ = *it++; + if (it != end && (*it == 'g')) path_type_ = detail::to_ascii(*it++); return it; } template auto format(const std::filesystem::path& p, FormatContext& ctx) const { auto specs = specs_; -# ifdef _WIN32 - auto path_string = !path_type_ ? p.native() : p.generic_wstring(); -# else - auto path_string = !path_type_ ? p.native() : p.generic_string(); -# endif + auto path_string = + !path_type_ ? p.native() + : p.generic_string(); detail::handle_dynamic_spec(specs.width, width_ref_, ctx); @@ -163,6 +158,22 @@ template struct formatter { specs); } }; + +class path : public std::filesystem::path { + public: + auto display_string() const -> std::string { + const std::filesystem::path& base = *this; + return fmt::format(FMT_STRING("{}"), base); + } + auto system_string() const -> std::string { return string(); } + + auto generic_display_string() const -> std::string { + const std::filesystem::path& base = *this; + return fmt::format(FMT_STRING("{:g}"), base); + } + auto generic_system_string() const -> std::string { return generic_string(); } +}; + FMT_END_NAMESPACE #endif // FMT_CPP_LIB_FILESYSTEM @@ -242,6 +253,56 @@ struct formatter, Char, FMT_END_NAMESPACE #endif // __cpp_lib_optional +#if defined(__cpp_lib_expected) || FMT_CPP_LIB_VARIANT + +FMT_BEGIN_NAMESPACE +namespace detail { + +template +auto write_escaped_alternative(OutputIt out, const T& v) -> OutputIt { + if constexpr (has_to_string_view::value) + return write_escaped_string(out, detail::to_string_view(v)); + if constexpr (std::is_same_v) return write_escaped_char(out, v); + return write(out, v); +} + +} // namespace detail + +FMT_END_NAMESPACE +#endif + +#ifdef __cpp_lib_expected +FMT_BEGIN_NAMESPACE + +FMT_EXPORT +template +struct formatter, Char, + std::enable_if_t::value && + is_formattable::value>> { + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + return ctx.begin(); + } + + template + auto format(const std::expected& value, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto out = ctx.out(); + + if (value.has_value()) { + out = detail::write(out, "expected("); + out = detail::write_escaped_alternative(out, *value); + } else { + out = detail::write(out, "unexpected("); + out = detail::write_escaped_alternative(out, value.error()); + } + *out++ = ')'; + return out; + } +}; +FMT_END_NAMESPACE +#endif // __cpp_lib_expected + #ifdef __cpp_lib_source_location FMT_BEGIN_NAMESPACE FMT_EXPORT @@ -291,16 +352,6 @@ template class is_variant_formattable_ { decltype(check(variant_index_sequence{}))::value; }; -template -auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt { - if constexpr (is_string::value) - return write_escaped_string(out, detail::to_string_view(v)); - else if constexpr (std::is_same_v) - return write_escaped_char(out, v); - else - return write(out, v); -} - } // namespace detail template struct is_variant_like { @@ -346,7 +397,7 @@ struct formatter< FMT_TRY { std::visit( [&](const auto& v) { - out = detail::write_variant_alternative(out, v); + out = detail::write_escaped_alternative(out, v); }, value); } @@ -372,13 +423,102 @@ template struct formatter { FMT_CONSTEXPR auto format(const std::error_code& ec, FormatContext& ctx) const -> decltype(ctx.out()) { auto out = ctx.out(); - out = detail::write_bytes(out, ec.category().name(), format_specs()); + out = detail::write_bytes(out, ec.category().name(), format_specs()); out = detail::write(out, Char(':')); out = detail::write(out, ec.value()); return out; } }; +#if FMT_USE_RTTI +namespace detail { + +template +auto write_demangled_name(OutputIt out, const std::type_info& ti) -> OutputIt { +# ifdef FMT_HAS_ABI_CXA_DEMANGLE + int status = 0; + std::size_t size = 0; + std::unique_ptr demangled_name_ptr( + abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free); + + string_view demangled_name_view; + if (demangled_name_ptr) { + demangled_name_view = demangled_name_ptr.get(); + + // Normalization of stdlib inline namespace names. + // libc++ inline namespaces. + // std::__1::* -> std::* + // std::__1::__fs::* -> std::* + // libstdc++ inline namespaces. + // std::__cxx11::* -> std::* + // std::filesystem::__cxx11::* -> std::filesystem::* + if (demangled_name_view.starts_with("std::")) { + char* begin = demangled_name_ptr.get(); + char* to = begin + 5; // std:: + for (char *from = to, *end = begin + demangled_name_view.size(); + from < end;) { + // This is safe, because demangled_name is NUL-terminated. + if (from[0] == '_' && from[1] == '_') { + char* next = from + 1; + while (next < end && *next != ':') next++; + if (next[0] == ':' && next[1] == ':') { + from = next + 2; + continue; + } + } + *to++ = *from++; + } + demangled_name_view = {begin, detail::to_unsigned(to - begin)}; + } + } else { + demangled_name_view = string_view(ti.name()); + } + return detail::write_bytes(out, demangled_name_view); +# elif FMT_MSC_VERSION + const string_view demangled_name(ti.name()); + for (std::size_t i = 0; i < demangled_name.size(); ++i) { + auto sub = demangled_name; + sub.remove_prefix(i); + if (sub.starts_with("enum ")) { + i += 4; + continue; + } + if (sub.starts_with("class ") || sub.starts_with("union ")) { + i += 5; + continue; + } + if (sub.starts_with("struct ")) { + i += 6; + continue; + } + if (*sub.begin() != ' ') *out++ = *sub.begin(); + } + return out; +# else + return detail::write_bytes(out, string_view(ti.name())); +# endif +} + +} // namespace detail + +FMT_EXPORT +template +struct formatter { + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + return ctx.begin(); + } + + template + auto format(const std::type_info& ti, Context& ctx) const + -> decltype(ctx.out()) { + return detail::write_demangled_name(ctx.out(), ti); + } +}; +#endif + FMT_EXPORT template struct formatter< @@ -395,74 +535,23 @@ struct formatter< if (it == end || *it == '}') return it; if (*it == 't') { ++it; - with_typename_ = FMT_USE_TYPEID != 0; + with_typename_ = FMT_USE_RTTI != 0; } return it; } - template - auto format(const std::exception& ex, - basic_format_context& ctx) const -> OutputIt { - format_specs spec; + template + auto format(const std::exception& ex, Context& ctx) const + -> decltype(ctx.out()) { auto out = ctx.out(); - if (!with_typename_) - return detail::write_bytes(out, string_view(ex.what()), spec); - -#if FMT_USE_TYPEID - const std::type_info& ti = typeid(ex); -# ifdef FMT_HAS_ABI_CXA_DEMANGLE - int status = 0; - std::size_t size = 0; - std::unique_ptr demangled_name_ptr( - abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free); - - string_view demangled_name_view; - if (demangled_name_ptr) { - demangled_name_view = demangled_name_ptr.get(); - - // Normalization of stdlib inline namespace names. - // libc++ inline namespaces. - // std::__1::* -> std::* - // std::__1::__fs::* -> std::* - // libstdc++ inline namespaces. - // std::__cxx11::* -> std::* - // std::filesystem::__cxx11::* -> std::filesystem::* - if (demangled_name_view.starts_with("std::")) { - char* begin = demangled_name_ptr.get(); - char* to = begin + 5; // std:: - for (char *from = to, *end = begin + demangled_name_view.size(); - from < end;) { - // This is safe, because demangled_name is NUL-terminated. - if (from[0] == '_' && from[1] == '_') { - char* next = from + 1; - while (next < end && *next != ':') next++; - if (next[0] == ':' && next[1] == ':') { - from = next + 2; - continue; - } - } - *to++ = *from++; - } - demangled_name_view = {begin, detail::to_unsigned(to - begin)}; - } - } else { - demangled_name_view = string_view(ti.name()); +#if FMT_USE_RTTI + if (with_typename_) { + out = detail::write_demangled_name(out, typeid(ex)); + *out++ = ':'; + *out++ = ' '; } - out = detail::write_bytes(out, demangled_name_view, spec); -# elif FMT_MSC_VERSION - string_view demangled_name_view(ti.name()); - if (demangled_name_view.starts_with("class ")) - demangled_name_view.remove_prefix(6); - else if (demangled_name_view.starts_with("struct ")) - demangled_name_view.remove_prefix(7); - out = detail::write_bytes(out, demangled_name_view, spec); -# else - out = detail::write_bytes(out, string_view(ti.name()), spec); -# endif - *out++ = ':'; - *out++ = ' '; - return detail::write_bytes(out, string_view(ex.what()), spec); #endif + return detail::write_bytes(out, string_view(ex.what())); } }; @@ -509,6 +598,14 @@ struct formatter +auto ptr(const std::unique_ptr& p) -> const void* { + return p.get(); +} +template auto ptr(const std::shared_ptr& p) -> const void* { + return p.get(); +} + FMT_EXPORT template struct formatter, Char, @@ -533,5 +630,70 @@ struct formatter : formatter { }; #endif // __cpp_lib_atomic_flag_test +FMT_EXPORT +template struct formatter, Char> { + private: + detail::dynamic_format_specs specs_; + + template + FMT_CONSTEXPR auto do_format(const std::complex& c, + detail::dynamic_format_specs& specs, + FormatContext& ctx, OutputIt out) const + -> OutputIt { + if (c.real() != 0) { + *out++ = Char('('); + out = detail::write(out, c.real(), specs, ctx.locale()); + specs.sign = sign::plus; + out = detail::write(out, c.imag(), specs, ctx.locale()); + if (!detail::isfinite(c.imag())) *out++ = Char(' '); + *out++ = Char('i'); + *out++ = Char(')'); + return out; + } + out = detail::write(out, c.imag(), specs, ctx.locale()); + if (!detail::isfinite(c.imag())) *out++ = Char(' '); + *out++ = Char('i'); + return out; + } + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin(); + return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, + detail::type_constant::value); + } + + template + auto format(const std::complex& c, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto specs = specs_; + if (specs.width_ref.kind != detail::arg_id_kind::none || + specs.precision_ref.kind != detail::arg_id_kind::none) { + detail::handle_dynamic_spec(specs.width, + specs.width_ref, ctx); + detail::handle_dynamic_spec( + specs.precision, specs.precision_ref, ctx); + } + + if (specs.width == 0) return do_format(c, specs, ctx, ctx.out()); + auto buf = basic_memory_buffer(); + + auto outer_specs = format_specs(); + outer_specs.width = specs.width; + outer_specs.fill = specs.fill; + outer_specs.align = specs.align; + + specs.width = 0; + specs.fill = {}; + specs.align = align::none; + + do_format(c, specs, ctx, basic_appender(buf)); + return detail::write(ctx.out(), + basic_string_view(buf.data(), buf.size()), + outer_specs); + } +}; + FMT_END_NAMESPACE #endif // FMT_STD_H_ diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h index 1e791bb07b..b1f39ed222 100644 --- a/src/fmt/xchar.h +++ b/src/fmt/xchar.h @@ -8,13 +8,15 @@ #ifndef FMT_XCHAR_H_ #define FMT_XCHAR_H_ -#include - +#include "color.h" #include "format.h" #include "ranges.h" -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR -# include +#ifndef FMT_MODULE +# include +# if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +# include +# endif #endif FMT_BEGIN_NAMESPACE @@ -23,9 +25,24 @@ namespace detail { template using is_exotic_char = bool_constant::value>; -inline auto write_loc(back_insert_iterator> out, - loc_value value, const format_specs& specs, - locale_ref loc) -> bool { +template struct format_string_char {}; + +template +struct format_string_char< + S, void_t())))>> { + using type = char_t; +}; + +template +struct format_string_char::value>> { + using type = typename S::char_type; +}; + +template +using format_string_char_t = typename format_string_char::type; + +inline auto write_loc(basic_appender out, loc_value value, + const format_specs& specs, locale_ref loc) -> bool { #ifndef FMT_STATIC_THOUSANDS_SEPARATOR auto& numpunct = std::use_facet>(loc.get()); @@ -42,7 +59,7 @@ FMT_BEGIN_EXPORT using wstring_view = basic_string_view; using wformat_parse_context = basic_format_parse_context; -using wformat_context = buffer_context; +using wformat_context = buffered_context; using wformat_args = basic_format_args; using wmemory_buffer = basic_memory_buffer; @@ -59,14 +76,18 @@ inline auto runtime(wstring_view s) -> runtime_format_string { #endif template <> struct is_char : std::true_type {}; -template <> struct is_char : std::true_type {}; template <> struct is_char : std::true_type {}; template <> struct is_char : std::true_type {}; +#ifdef __cpp_char8_t +template <> +struct is_char : bool_constant {}; +#endif + template -constexpr auto make_wformat_args(const T&... args) - -> format_arg_store { - return {args...}; +constexpr auto make_wformat_args(T&... args) + -> decltype(fmt::make_format_args(args...)) { + return fmt::make_format_args(args...); } inline namespace literals { @@ -105,7 +126,7 @@ auto join(const std::tuple& tuple, basic_string_view sep) template ::value)> auto vformat(basic_string_view format_str, - basic_format_args>> args) + typename detail::vformat_args::type args) -> std::basic_string { auto buf = basic_memory_buffer(); detail::vformat_to(buf, format_str, args); @@ -117,63 +138,74 @@ auto format(wformat_string fmt, T&&... args) -> std::wstring { return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...)); } +template +auto format_to(OutputIt out, wformat_string fmt, T&&... args) + -> OutputIt { + return vformat_to(out, fmt::wstring_view(fmt), + fmt::make_wformat_args(args...)); +} + // Pass char_t as a default template parameter instead of using // std::basic_string> to reduce the symbol size. -template , +template , FMT_ENABLE_IF(!std::is_same::value && !std::is_same::value)> auto format(const S& format_str, T&&... args) -> std::basic_string { return vformat(detail::to_string_view(format_str), - fmt::make_format_args>(args...)); + fmt::make_format_args>(args...)); } -template , +template , FMT_ENABLE_IF(detail::is_locale::value&& detail::is_exotic_char::value)> -inline auto vformat( - const Locale& loc, const S& format_str, - basic_format_args>> args) +inline auto vformat(const Locale& loc, const S& format_str, + typename detail::vformat_args::type args) -> std::basic_string { return detail::vformat(loc, detail::to_string_view(format_str), args); } -template , +template , FMT_ENABLE_IF(detail::is_locale::value&& detail::is_exotic_char::value)> inline auto format(const Locale& loc, const S& format_str, T&&... args) -> std::basic_string { - return detail::vformat(loc, detail::to_string_view(format_str), - fmt::make_format_args>(args...)); + return detail::vformat( + loc, detail::to_string_view(format_str), + fmt::make_format_args>(args...)); } -template , +template , FMT_ENABLE_IF(detail::is_output_iterator::value&& detail::is_exotic_char::value)> auto vformat_to(OutputIt out, const S& format_str, - basic_format_args>> args) - -> OutputIt { + typename detail::vformat_args::type args) -> OutputIt { auto&& buf = detail::get_buffer(out); detail::vformat_to(buf, detail::to_string_view(format_str), args); return detail::get_iterator(buf, out); } template , - FMT_ENABLE_IF(detail::is_output_iterator::value&& - detail::is_exotic_char::value)> + typename Char = detail::format_string_char_t, + FMT_ENABLE_IF(detail::is_output_iterator::value && + !std::is_same::value && + !std::is_same::value)> inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt { return vformat_to(out, detail::to_string_view(fmt), - fmt::make_format_args>(args...)); + fmt::make_format_args>(args...)); } template , + typename Char = detail::format_string_char_t, FMT_ENABLE_IF(detail::is_output_iterator::value&& detail::is_locale::value&& detail::is_exotic_char::value)> -inline auto vformat_to( - OutputIt out, const Locale& loc, const S& format_str, - basic_format_args>> args) -> OutputIt { +inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str, + typename detail::vformat_args::type args) + -> OutputIt { auto&& buf = detail::get_buffer(out); vformat_to(buf, detail::to_string_view(format_str), args, detail::locale_ref(loc)); @@ -181,7 +213,7 @@ inline auto vformat_to( } template , + typename Char = detail::format_string_char_t, bool enable = detail::is_output_iterator::value && detail::is_locale::value && detail::is_exotic_char::value> @@ -189,15 +221,15 @@ inline auto format_to(OutputIt out, const Locale& loc, const S& format_str, T&&... args) -> typename std::enable_if::type { return vformat_to(out, loc, detail::to_string_view(format_str), - fmt::make_format_args>(args...)); + fmt::make_format_args>(args...)); } template ::value&& detail::is_exotic_char::value)> -inline auto vformat_to_n( - OutputIt out, size_t n, basic_string_view format_str, - basic_format_args>> args) +inline auto vformat_to_n(OutputIt out, size_t n, + basic_string_view format_str, + typename detail::vformat_args::type args) -> format_to_n_result { using traits = detail::fixed_buffer_traits; auto buf = detail::iterator_buffer(out, n); @@ -206,21 +238,22 @@ inline auto vformat_to_n( } template , + typename Char = detail::format_string_char_t, FMT_ENABLE_IF(detail::is_output_iterator::value&& detail::is_exotic_char::value)> inline auto format_to_n(OutputIt out, size_t n, const S& fmt, T&&... args) -> format_to_n_result { - return vformat_to_n(out, n, detail::to_string_view(fmt), - fmt::make_format_args>(args...)); + return vformat_to_n(out, n, fmt::basic_string_view(fmt), + fmt::make_format_args>(args...)); } -template , +template , FMT_ENABLE_IF(detail::is_exotic_char::value)> inline auto formatted_size(const S& fmt, T&&... args) -> size_t { auto buf = detail::counting_buffer(); detail::vformat_to(buf, detail::to_string_view(fmt), - fmt::make_format_args>(args...)); + fmt::make_format_args>(args...)); return buf.count(); } @@ -254,9 +287,32 @@ template void println(wformat_string fmt, T&&... args) { return print(L"{}\n", fmt::format(fmt, std::forward(args)...)); } -/** - Converts *value* to ``std::wstring`` using the default format for type *T*. - */ +inline auto vformat(const text_style& ts, wstring_view fmt, wformat_args args) + -> std::wstring { + auto buf = wmemory_buffer(); + detail::vformat_to(buf, ts, fmt, args); + return fmt::to_string(buf); +} + +template +inline auto format(const text_style& ts, wformat_string fmt, T&&... args) + -> std::wstring { + return fmt::vformat(ts, fmt, fmt::make_wformat_args(args...)); +} + +template +FMT_DEPRECATED void print(std::FILE* f, const text_style& ts, + wformat_string fmt, const T&... args) { + vprint(f, ts, fmt, fmt::make_wformat_args(args...)); +} + +template +FMT_DEPRECATED void print(const text_style& ts, wformat_string fmt, + const T&... args) { + return print(stdout, ts, fmt, args...); +} + +/// Converts `value` to `std::wstring` using the default format for type `T`. template inline auto to_wstring(const T& value) -> std::wstring { return format(FMT_STRING(L"{}"), value); } diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp index 3338d13cae..5f8c8bc981 100644 --- a/src/fmtlib_os.cpp +++ b/src/fmtlib_os.cpp @@ -13,47 +13,51 @@ #include "fmt/os.h" -#include +#ifndef FMT_MODULE +# include -#if FMT_USE_FCNTL -# include -# include +# if FMT_USE_FCNTL +# include +# include -# ifdef _WRS_KERNEL // VxWorks7 kernel -# include // getpagesize +# ifdef _WRS_KERNEL // VxWorks7 kernel +# include // getpagesize +# endif + +# ifndef _WIN32 +# include +# else +# ifndef WIN32_LEAN_AND_MEAN +# define WIN32_LEAN_AND_MEAN +# endif +# include +# endif // _WIN32 +# endif // FMT_USE_FCNTL + +# ifdef _WIN32 +# include # endif - -# ifndef _WIN32 -# include -# else -# ifndef WIN32_LEAN_AND_MEAN -# define WIN32_LEAN_AND_MEAN -# endif -# include - -# ifndef S_IRUSR -# define S_IRUSR _S_IREAD -# endif -# ifndef S_IWUSR -# define S_IWUSR _S_IWRITE -# endif -# ifndef S_IRGRP -# define S_IRGRP 0 -# endif -# ifndef S_IWGRP -# define S_IWGRP 0 -# endif -# ifndef S_IROTH -# define S_IROTH 0 -# endif -# ifndef S_IWOTH -# define S_IWOTH 0 -# endif -# endif // _WIN32 -#endif // FMT_USE_FCNTL +#endif #ifdef _WIN32 -# include +# ifndef S_IRUSR +# define S_IRUSR _S_IREAD +# endif +# ifndef S_IWUSR +# define S_IWUSR _S_IWRITE +# endif +# ifndef S_IRGRP +# define S_IRGRP 0 +# endif +# ifndef S_IWGRP +# define S_IWGRP 0 +# endif +# ifndef S_IROTH +# define S_IROTH 0 +# endif +# ifndef S_IWOTH +# define S_IWOTH 0 +# endif #endif namespace { @@ -183,12 +187,14 @@ void buffered_file::close() { } int buffered_file::descriptor() const { -#if !defined(fileno) +#ifdef FMT_HAS_SYSTEM + // fileno is a macro on OpenBSD. +# ifdef fileno +# undef fileno +# endif int fd = FMT_POSIX_CALL(fileno(file_)); -#elif defined(FMT_HAS_SYSTEM) - // fileno is a macro on OpenBSD so we cannot use FMT_POSIX_CALL. -# define FMT_DISABLE_MACRO - int fd = FMT_SYSTEM(fileno FMT_DISABLE_MACRO(file_)); +#elif defined(_WIN32) + int fd = _fileno(file_); #else int fd = fileno(file_); #endif @@ -380,7 +386,7 @@ file_buffer::file_buffer(cstring_view path, const ostream_params& params) set(new char[params.buffer_size], params.buffer_size); } -file_buffer::file_buffer(file_buffer&& other) +file_buffer::file_buffer(file_buffer&& other) noexcept : buffer(grow, other.data(), other.size(), other.capacity()), file_(std::move(other.file_)) { other.clear(); diff --git a/src/platform.cpp b/src/platform.cpp index efed301db7..71b2035c81 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -314,8 +314,10 @@ std::string platform::os_info() std::string platform::cxx_standard() { -#if __cplusplus > 202002L - return "newer than C++20"; +#if __cplusplus > 202302L + return "newer than C++23"; +#elif __cplusplus == 202302L + return "C++23"; #elif __cplusplus == 202002L return "C++20"; #elif __cplusplus == 201703L diff --git a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml new file mode 100644 index 0000000000..f13e2d92fa --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 29 Aug 2024 +tags: +date_generated: Tue Sep 10 21:29:25 2024 +epsilon: 5e-13 +skip_tests: +prerequisites: ! | + atom full + pair coul/ctip +pre_commands: ! | + variable units index metal + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! | + timestep 0.001 + pair_modify mix arithmetic + velocity all scale 10.0 +input_file: in.fourmol +pair_style: coul/ctip 0.3 8.0 +pair_coeff: ! | + * * NiO.ctip Ni O Ni O O +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 268.83312357946403 +init_stress: ! |2- + 6.3490063021156979e+00 3.7408695241730894e+00 7.0361156620229268e+00 2.0792271323016851e+00 1.5573754855973017e+00 2.7470162844995999e-01 +init_forces: ! |2 + 1 -6.6766498869476165e-01 -5.5042307531553758e-01 9.7032502239632901e-01 + 2 7.7521977879752624e-01 5.0872136823803349e-01 -9.8588006812149209e-01 + 3 7.0494670150651594e-03 6.7222063121221878e-02 2.9642961180318752e-02 + 4 -2.1429412404391085e-02 -2.0950579072655018e-02 -3.3568909100718497e-02 + 5 -3.7363529861740602e-02 -2.4923337785193594e-02 1.1516900374344946e-02 + 6 -1.0946612479959126e+00 8.9700509334645628e-01 4.9320185843336117e-01 + 7 1.1854416475916033e-01 -2.6576678610813409e-01 -1.0899734140877935e+00 + 8 6.4955585415778372e-01 -7.6274120860081573e-01 -6.3166430197088130e-01 + 9 3.3316295347683439e-01 8.0330773793723831e-02 1.3555612385253035e+00 + 10 1.1467966540573368e-01 -2.8828389443679403e-01 3.8986752595171752e-02 + 11 -2.4384183205874675e-02 3.3909937515907505e-02 1.8524465479279953e-02 + 12 -1.9578368735092340e-02 -6.4486478848736154e-04 1.4237271164103524e-01 + 13 1.4680378874991862e-01 -6.6502911869983319e-02 -6.2810542877883603e-03 + 14 -1.0152770779985132e-01 2.4657561691070650e-02 -1.6160131249611986e-01 + 15 2.0317060148768745e-02 1.5135710002923145e-01 8.7520151900347225e-03 + 16 4.0894956691719275e-01 -3.8805473224896847e-01 -1.1465067428171507e+00 + 17 -5.6419218424954654e-01 5.9312634326499702e-01 9.1123225799149365e-01 + 18 -1.0353302404272195e-01 -3.0606707755299051e-01 1.4428249631391288e+00 + 19 -7.4737534024659158e-01 -5.4784645392478748e-01 -8.3742536745705298e-01 + 20 8.2767150614670815e-01 8.5638074072256409e-01 -5.2830130487714022e-01 + 21 -4.2535085192871286e-01 -4.2523240078604435e-01 1.4034119287909781e+00 + 22 -7.0318546735293863e-01 -1.9656967920669050e-01 -1.0670964282227489e+00 + 23 1.1119704560782739e+00 6.3955433504897763e-01 -3.1639917324870870e-01 + 24 2.9868496682933654e-01 -1.2313751450902117e+00 7.0609939414552292e-01 + 25 -1.0090099351955220e+00 1.1559130801748081e-01 -8.2798310388092733e-01 + 26 6.9019280914785663e-01 1.1080935733374833e+00 1.0138627381567281e-01 + 27 1.9301178235023941e-01 -1.3471486311081766e+00 4.8386252002863672e-01 + 28 -1.0539921061236890e+00 4.0997619288717529e-01 -7.0289214632426211e-01 + 29 8.7743452785694820e-01 9.3660438688114711e-01 2.1787206316617308e-01 +run_vdwl: 0 +run_coul: 268.4476086884773 +run_stress: ! |2- + 5.9299248883876601e+00 3.4781130547249339e+00 6.5801272741781647e+00 1.8619728227105692e+00 1.4659099790426291e+00 3.5924356392720608e-01 +run_forces: ! |2 + 1 -6.0427571725450790e-01 -4.9892889777278226e-01 8.8545319536786815e-01 + 2 7.1312454132801029e-01 4.5923931150828301e-01 -9.0158273806646261e-01 + 3 6.5930657976885961e-03 6.8086911518340634e-02 3.0298419004164478e-02 + 4 -2.0005152917110077e-02 -2.0495734577847459e-02 -3.3168698480578490e-02 + 5 -3.6989504598576979e-02 -2.4815949113475184e-02 1.0615514262009192e-02 + 6 -1.0766475299916556e+00 8.8359720904052264e-01 4.7219323578273070e-01 + 7 1.2279399227984265e-01 -2.6624889781330596e-01 -1.0434209735871274e+00 + 8 6.5311135505192497e-01 -7.1476474929937395e-01 -5.5684953652533686e-01 + 9 3.1104308514004397e-01 3.7965971349324459e-02 1.2513806890774151e+00 + 10 1.1744727580125273e-01 -2.9036328040419229e-01 3.9026787957685875e-02 + 11 -2.4486616434667621e-02 3.4101196287017937e-02 1.7731496391806937e-02 + 12 -1.8112753214851833e-02 -1.5329987398169501e-03 1.3724246989467195e-01 + 13 1.4421485545442478e-01 -6.4023023867411502e-02 -6.4830241578088810e-03 + 14 -1.0093704405052448e-01 2.3626240487656585e-02 -1.5594488783666602e-01 + 15 1.8113350861168019e-02 1.5003134533333243e-01 9.0410683517616990e-03 + 16 3.9564305615954043e-01 -3.8326160090034744e-01 -1.1107744422444059e+00 + 17 -5.5350195813896730e-01 5.9523443686042754e-01 8.7501993236997910e-01 + 18 -3.5281227598702475e-02 -1.9465990896490087e-01 1.2667234231080493e+00 + 19 -6.8038617394630396e-01 -5.1379378261297537e-01 -7.5333352330996883e-01 + 20 6.8989560916162340e-01 7.1158296007868249e-01 -4.3113760667659928e-01 + 21 -3.8916912422204580e-01 -3.6027897454313712e-01 1.2562100641596712e+00 + 22 -6.3524203874677565e-01 -1.8438227441572771e-01 -9.5303869389459417e-01 + 23 1.0072567206938428e+00 5.6287061853542042e-01 -2.8243135805657577e-01 + 24 2.9449971576480227e-01 -1.1247166291512272e+00 6.5352065873792231e-01 + 25 -9.4482316277239342e-01 9.9894478313402951e-02 -7.7751414482791736e-01 + 26 6.2907073683814840e-01 1.0167291975732295e+00 1.0258032074544736e-01 + 27 1.7910891405692830e-01 -1.2099165608953455e+00 4.2142835781775040e-01 + 28 -9.4665562310478557e-01 3.6784596735523806e-01 -6.2528460074895109e-01 + 29 7.8459735260262686e-01 8.4137741883098838e-01 2.0249859538405895e-01 +...