diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake index 878ce0c566..31942b8fae 100644 --- a/cmake/presets/kokkos-cuda.cmake +++ b/cmake/presets/kokkos-cuda.cmake @@ -1,6 +1,5 @@ # preset that enables KOKKOS and selects CUDA compilation with OpenMP -# enabled as well. This preselects CC 5.0 as default GPU arch, since -# that is compatible with all higher CC, but not the default CC 3.5 +# enabled as well. The GPU architecture *must* match your hardware set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index c173216887..ed9bf6429b 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -162,8 +162,8 @@ OPT. * :doc:`phonon ` * :doc:`pimd/langevin ` * :doc:`pimd/nvt ` - * :doc:`pimd/langevin/bosonic ` - * :doc:`pimd/nvt/bosonic ` + * :doc:`pimd/langevin/bosonic ` + * :doc:`pimd/nvt/bosonic ` * :doc:`planeforce ` * :doc:`plumed ` * :doc:`poems ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index de60d6636c..cb67a3d07d 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -170,6 +170,18 @@ performance characteristics on NVIDIA GPUs. Both, the KOKKOS and the :ref:`GPU package ` are maintained and allow running LAMMPS with GPU acceleration. +Compute atom/molecule +_____________________ + +.. deprecated:: 11 Dec2015 + +The atom/molecule command has been removed from LAMMPS since it was superseded +by the more general and extensible "chunk infrastructure". Here the system is +partitioned in one of many possible ways - including using molecule IDs - +through the :doc:`compute chunk/atom ` command and then +summing is done using :doc:`compute reduce/chunk ` Please +refer to the :doc:`chunk HOWTO ` section for an overview. + Fix ave/spatial and fix ave/spatial/sphere ------------------------------------------ diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index b0cfcc14fc..d4afd6f298 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -24,4 +24,5 @@ of time and requests from the LAMMPS user community. Classes Developer_platform Developer_utils + Developer_internal Developer_grid diff --git a/doc/src/Developer_internal.rst b/doc/src/Developer_internal.rst new file mode 100644 index 0000000000..739422d8b7 --- /dev/null +++ b/doc/src/Developer_internal.rst @@ -0,0 +1,113 @@ + +Internal Styles +--------------- + +LAMMPS has a number of styles that are not meant to be used in an input +file and thus are not documented in the :doc:`LAMMPS command +documentation `. The differentiation between user +commands and internal commands is through the case of the command name: +user commands and styles are all lower case, internal styles are all +upper case. Internal styles are not called from the input file, but +their classes are instantiated by other styles. Often they are +created by other styles to store internal data or to perform actions +regularly at specific steps of the simulation. + +The paragraphs below document some of those styles that have general +utility and may be used to avoid redundant implementation. + +DEPRECATED Styles +^^^^^^^^^^^^^^^^^ + +The styles called DEPRECATED (e.g. pair, bond, fix, compute, region, etc.) +have the purpose to inform users that a specific style has been removed +or renamed. This is achieved by creating an alias for the deprecated +style to the corresponding class. For example, the fix style DEPRECATED +is aliased to fix style ave/spatial and fix style ave/spatial/sphere with +the following code: + +.. code-block:: c++ + + FixStyle(DEPRECATED,FixDeprecated); + FixStyle(ave/spatial,FixDeprecated); + FixStyle(ave/spatial/sphere,FixDeprecated); + +The individual class will then determine based on the style name +what action to perform: + +- inform that the style has been removed and what style replaces it, if any, and then error out +- inform that the style has been renamed and then either execute the replacement or error out +- inform that the style is no longer required, and it is thus ignored and continue + +There is also a section in the user's guide for :doc:`removed commands +and packages ` with additional explanations. + +Internal fix styles +^^^^^^^^^^^^^^^^^^^ + +fix DUMMY +""""""""" + +Most fix classes cannot be instantiated before the simulation box has +been created since they access data that is only available then. +However, in some cases it is required that a fix must be at or close to +the top of the list of all fixes. In those cases an instance of the +DUMMY fix style may be created by calling ``Modify::add_fix()`` and then +later replaced by calling ``Modify::replace_fix()``. + +fix STORE/ATOM +"""""""""""""" + +Fix STORE/ATOM can be used as persistent storage of per-atom data. + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/ATOM N1 N2 gflag rflag + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/ATOM = style name of this fix command +* N1 = 1, N2 = 0 : data is per-atom vector = single value per atom +* N1 > 1, N2 = 0 : data is per-atom array = N1 values per atom +* N1 > 0, N2 > 0 : data is per-atom tensor = N1xN2 values per atom +* gflag = 1 communicate per-atom values with ghost atoms, 0 do not update ghost atom data +* rflag = 1 store per-atom value in restart file, 0 do not store data in restart + +Similar functionality is also available through using custom per-atom +properties with :doc:`fix property/atom `. The +choice between the two fixes should be based on whether the user should +be able to access this per-atom data: if yes, then fix property/atom is +preferred, otherwise fix STORE/ATOM. + +fix STORE/GLOBAL +"""""""""""""""" + +Fix STORE/GLOBAL can be used as persistent storage of global data with support for restarts + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/GLOBAL N1 N2 + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/GLOBAL = style name of this fix command +* N1 >=1 : number of global items to store +* N2 = 1 : data is global vector of length N1 +* N2 > 1 : data is global N1xN2 array + +fix STORE/LOCAL +""""""""""""""" + +Fix STORE/LOCAL can be used as persistent storage for local data + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/LOCAL Nreset Nvalues + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/LOCAL = style name of this fix command +* Nreset = frequency at which local data is available +* Nvalues = number of values per local item, that is the number of columns diff --git a/doc/src/Howto_peri.rst b/doc/src/Howto_peri.rst index 29eb685c81..fa299e7f84 100644 --- a/doc/src/Howto_peri.rst +++ b/doc/src/Howto_peri.rst @@ -197,7 +197,7 @@ The LPS model has a force scalar state .. math:: \underline{t} = \frac{3K\theta}{m}\underline{\omega}\,\underline{x} + - \alpha \underline{\omega}\,\underline{e}^{\rm d}, \qquad\qquad\textrm{(3)} + \alpha \underline{\omega}\,\underline{e}^\mathrm{d}, \qquad\qquad\textrm{(3)} with :math:`K` the bulk modulus and :math:`\alpha` related to the shear modulus :math:`G` as @@ -242,14 +242,14 @@ scalar state are defined, respectively, as .. math:: - \underline{e}^{\rm i}=\frac{\theta \underline{x}}{3}, \qquad - \underline{e}^{\rm d} = \underline{e}- \underline{e}^{\rm i}, + \underline{e}^\mathrm{i}=\frac{\theta \underline{x}}{3}, \qquad + \underline{e}^\mathrm{d} = \underline{e}- \underline{e}^\mathrm{i}, where the arguments of the state functions and the vectors on which they operate are omitted for simplicity. We note that the LPS model is linear in the dilatation :math:`\theta`, and in the deviatoric part of the -extension :math:`\underline{e}^{\rm d}`. +extension :math:`\underline{e}^\mathrm{d}`. .. note:: diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst index 3529579d65..24ac66e103 100644 --- a/doc/src/Howto_triclinic.rst +++ b/doc/src/Howto_triclinic.rst @@ -249,23 +249,23 @@ as follows: .. math:: - a = & {\rm lx} \\ - b^2 = & {\rm ly}^2 + {\rm xy}^2 \\ - c^2 = & {\rm lz}^2 + {\rm xz}^2 + {\rm yz}^2 \\ - \cos{\alpha} = & \frac{{\rm xy}*{\rm xz} + {\rm ly}*{\rm yz}}{b*c} \\ - \cos{\beta} = & \frac{\rm xz}{c} \\ - \cos{\gamma} = & \frac{\rm xy}{b} \\ + a = & \mathrm{lx} \\ + b^2 = & \mathrm{ly}^2 + \mathrm{xy}^2 \\ + c^2 = & \mathrm{lz}^2 + \mathrm{xz}^2 + \mathrm{yz}^2 \\ + \cos{\alpha} = & \frac{\mathrm{xy}*\mathrm{xz} + \mathrm{ly}*\mathrm{yz}}{b*c} \\ + \cos{\beta} = & \frac{\mathrm{xz}}{c} \\ + \cos{\gamma} = & \frac{\mathrm{xy}}{b} \\ The inverse relationship can be written as follows: .. math:: - {\rm lx} = & a \\ - {\rm xy} = & b \cos{\gamma} \\ - {\rm xz} = & c \cos{\beta}\\ - {\rm ly}^2 = & b^2 - {\rm xy}^2 \\ - {\rm yz} = & \frac{b*c \cos{\alpha} - {\rm xy}*{\rm xz}}{\rm ly} \\ - {\rm lz}^2 = & c^2 - {\rm xz}^2 - {\rm yz}^2 \\ + \mathrm{lx} = & a \\ + \mathrm{xy} = & b \cos{\gamma} \\ + \mathrm{xz} = & c \cos{\beta}\\ + \mathrm{ly}^2 = & b^2 - \mathrm{xy}^2 \\ + \mathrm{yz} = & \frac{b*c \cos{\alpha} - \mathrm{xy}*\mathrm{xz}}{\mathrm{ly}} \\ + \mathrm{lz}^2 = & c^2 - \mathrm{xz}^2 - \mathrm{yz}^2 \\ The values of *a*, *b*, *c*, :math:`\alpha` , :math:`\beta`, and :math:`\gamma` can be printed out or accessed by computes using the diff --git a/doc/src/Speed_compare.rst b/doc/src/Speed_compare.rst index 7821214c83..3f72e5d715 100644 --- a/doc/src/Speed_compare.rst +++ b/doc/src/Speed_compare.rst @@ -44,11 +44,6 @@ section below for examples where this has been done. system the crossover (in single precision) is often about 50K-100K atoms per GPU. When performing double precision calculations the crossover point can be significantly smaller. -* Both KOKKOS and GPU package compute bonded interactions (bonds, angles, - etc) on the CPU. If the GPU package is running with several MPI processes - assigned to one GPU, the cost of computing the bonded interactions is - spread across more CPUs and hence the GPU package can run faster in these - cases. * When using LAMMPS with multiple MPI ranks assigned to the same GPU, its performance depends to some extent on the available bandwidth between the CPUs and the GPU. This can differ significantly based on the @@ -85,10 +80,10 @@ section below for examples where this has been done. code (with a performance penalty due to having data transfers between host and GPU). * The GPU package requires neighbor lists to be built on the CPU when using - exclusion lists, or a triclinic simulation box. -* The GPU package can be compiled for CUDA or OpenCL and thus supports - both, NVIDIA and AMD GPUs well. On NVIDIA hardware, using CUDA is typically - resulting in equal or better performance over OpenCL. + hybrid pair styles, exclusion lists, or a triclinic simulation box. +* The GPU package can be compiled for CUDA, HIP, or OpenCL and thus supports + NVIDIA, AMD, and Intel GPUs well. On NVIDIA hardware, using CUDA is + typically resulting in equal or better performance over OpenCL. * OpenCL in the GPU package does theoretically also support Intel CPUs or Intel Xeon Phi, but the native support for those in KOKKOS (or INTEL) is superior. diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index 69d8e2d491..27962c81a1 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -142,7 +142,7 @@ is accordingly replaced with a square root. This approximation assumes bonds are evenly distributed on a spherical surface and neglects constant prefactors which are irrelevant since only the ratio of volumes matters. This term may be used to adjust the Poisson's ratio. See the simulation in the -examples/bpm/poissons_ratio directory for a demonstration of this effect. +``examples/bpm/poissons_ratio`` directory for a demonstration of this effect. If a bond is broken (or created), :math:`V_{0,i}` is updated by subtracting (or adding) that bond's contribution. @@ -153,7 +153,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`k` (force/distance units) -* :math:`\epsilon_c` (unit less) +* :math:`\epsilon_c` (unitless) * :math:`\gamma` (force/velocity units) Additionally, if *volume/factor* is set to *yes*, a fourth coefficient diff --git a/doc/src/bond_bpm_spring_plastic.rst b/doc/src/bond_bpm_spring_plastic.rst index fb0c50e9d3..3bc2c4ee46 100644 --- a/doc/src/bond_bpm_spring_plastic.rst +++ b/doc/src/bond_bpm_spring_plastic.rst @@ -108,9 +108,9 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`k` (force/distance units) -* :math:`\epsilon_c` (unit less) +* :math:`\epsilon_c` (unitless) * :math:`\gamma` (force/velocity units) -* :math:`\epsilon_p (unit less) +* :math:`\epsilon_p` (unitless) See the :doc:`bpm/spring doc page ` for information on the *smooth*, *normalize*, *break*, *overlay/pair*, and *store/local* @@ -133,16 +133,17 @@ Restart and other info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" This bond style writes the reference state and plastic history of each -bond to :doc:`binary restart files `. Loading a restart -file will properly restore bonds. However, the reference state is NOT -written to data files. Therefore reading a data file will not -restore bonds and will cause their reference states to be redefined. +bond to :doc:`binary restart files `. Loading a restart file +will properly restore bonds. However, the reference state is NOT written +to data files. Therefore reading a data file will not restore bonds and +will cause their reference states to be redefined. -The potential energy and the single() function of this bond style returns zero. -The single() function also calculates two extra bond quantities, the initial -distance :math:`r_0` and the current equilbrium length :math:`r_eq`. These extra -quantities can be accessed by the :doc:`compute bond/local ` -command as *b1* and *b2*, respectively. +The potential energy and the single() function of this bond style +returns zero. The single() function also calculates two extra bond +quantities, the initial distance :math:`r_0` and the current equilibrium +length :math:`r_eq`. These extra quantities can be accessed by the +:doc:`compute bond/local ` command as *b1* and *b2*, +respectively. Restrictions """""""""""" diff --git a/doc/src/bond_harmonic.rst b/doc/src/bond_harmonic.rst index a76cc54746..70e652bb4a 100644 --- a/doc/src/bond_harmonic.rst +++ b/doc/src/bond_harmonic.rst @@ -60,6 +60,8 @@ Related commands """""""""""""""" :doc:`bond_coeff `, :doc:`delete_bonds ` +:doc:`bond style harmonic/shift `, +:doc:`bond style harmonic/shift/cut ` Default """"""" diff --git a/doc/src/bond_harmonic_shift.rst b/doc/src/bond_harmonic_shift.rst index 43e10bde00..e57d464af8 100644 --- a/doc/src/bond_harmonic_shift.rst +++ b/doc/src/bond_harmonic_shift.rst @@ -31,9 +31,15 @@ the potential E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] -where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the critical distance. -The potential is :math:`-U_{\text{min}}` at :math:`r0` and zero at :math:`r_c`. The spring constant is -:math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`. +where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the +critical distance. The potential energy has the value +:math:`-U_{\text{min}}` at :math:`r_0` and zero at :math:`r_c`. This +bond style differs from :doc:`bond_style harmonic ` +by the value of the potential energy. + +The equivalent spring constant value *K* for use with :doc:`bond_style +harmonic ` can be computed using :math:`K = +U_{\text{min}} / [(r_0-r_c)^2]`. The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in @@ -41,9 +47,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`U_{\text{min}}` (energy) - * :math:`r_0` (distance) - * :math:`r_c` (distance) ---------- @@ -63,7 +67,8 @@ Related commands """""""""""""""" :doc:`bond_coeff `, :doc:`delete_bonds `, -:doc:`bond_harmonic ` +:doc:`bond style harmonic `, +:doc:`bond style harmonic/shift/cut ` Default """"""" diff --git a/doc/src/bond_harmonic_shift_cut.rst b/doc/src/bond_harmonic_shift_cut.rst index d8d4a792b7..964ae4b9ba 100644 --- a/doc/src/bond_harmonic_shift_cut.rst +++ b/doc/src/bond_harmonic_shift_cut.rst @@ -31,9 +31,14 @@ uses the potential E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] -where :math:`r_0` is the equilibrium bond distance, and rc the critical distance. -The bond potential is zero for distances :math:`r > r_c`. The potential is :math:`-U_{\text{min}}` -at :math:`r_0` and zero at :math:`r_c`. The spring constant is :math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`. +where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the +critical distance. The bond potential is zero and thus its force also +zero for distances :math:`r > r_c`. The potential energy has the value +:math:`-U_{\text{min}}` at :math:`r_0` and zero at :math:`r_c`. + +The equivalent spring constant value *K* for use with :doc:`bond_style +harmonic ` for :math:`r <= r_c`, can be computed using +:math:`K = U_{\text{min}} / [(r_0-r_c)^2]` The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst index 090f5ab7aa..ef8d7d4249 100644 --- a/doc/src/bond_rheo_shell.rst +++ b/doc/src/bond_rheo_shell.rst @@ -94,7 +94,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`k` (force/distance units) -* :math:`\epsilon_c` (unit less) +* :math:`\epsilon_c` (unitless) * :math:`\gamma` (force/velocity units) Unlike other BPM-style bonds, this bond style does not update special diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 925159951c..33329d88d6 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -67,7 +67,7 @@ following relation should also be satisfied: .. math:: - r_c + r_s > 2*{\rm cutoff} + r_c + r_s > 2*\mathrm{cutoff} where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is the skin diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst index 41fdb8324e..94dec390f4 100644 --- a/doc/src/compute_cnp_atom.rst +++ b/doc/src/compute_cnp_atom.rst @@ -74,7 +74,7 @@ following relation should also be satisfied: .. math:: - r_c + r_s > 2*{\rm cutoff} + r_c + r_s > 2*\mathrm{cutoff} where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is the skin diff --git a/doc/src/compute_efield_wolf_atom.rst b/doc/src/compute_efield_wolf_atom.rst index 93bfa55151..572ca59ab4 100644 --- a/doc/src/compute_efield_wolf_atom.rst +++ b/doc/src/compute_efield_wolf_atom.rst @@ -50,9 +50,9 @@ the potential energy using the Wolf summation method, described in .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* are error-function and complementary error-function terms. This diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst index 1fb8113a89..ea937f2e00 100644 --- a/doc/src/compute_hexorder_atom.rst +++ b/doc/src/compute_hexorder_atom.rst @@ -40,7 +40,7 @@ is a complex number (stored as two real numbers) defined as follows: .. math:: - q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\bf r}_{ij})} + q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\textbf{r}}_{ij})} where the sum is over the *nnn* nearest neighbors of the central atom. The angle :math:`\theta` diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 01535aa880..08153fe496 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -49,7 +49,7 @@ For each atom, :math:`Q_\ell` is a real number defined as follows: .. math:: - \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) \bigr) \\ + \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( \mathbf{r}_{ij} ), \phi( \mathbf{r}_{ij} ) \bigr) \\ Q_\ell = & \sqrt{\frac{4 \pi}{2 \ell + 1} \sum_{m = -\ell }^{m = \ell } \bar{Y}_{\ell m} \bar{Y}^*_{\ell m}} The first equation defines the local order parameters as averages diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 2572093499..2f8c4c4f5d 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -139,11 +139,11 @@ mapped on to a third polar angle :math:`\theta_0` defined by, .. math:: - \theta_0 = {\sf rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi + \theta_0 = \mathsf{rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi In this way, all possible neighbor positions are mapped on to a subset -of the 3-sphere. Points south of the latitude :math:`\theta_0` = -*rfac0* :math:`\pi` are excluded. +of the 3-sphere. Points south of the latitude +:math:`\theta_0 = \mathsf{rfac0} \pi` are excluded. The natural basis for functions on the 3-sphere is formed by the representatives of *SU(2)*, the matrices :math:`U^j_{m,m'}(\theta, \phi, @@ -204,7 +204,7 @@ components summed separately for each LAMMPS atom type: .. math:: - -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial {\bf r}_i} + -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial \mathbf{r}_i} The sum is over all atoms *i'* of atom type *I*\ . For each atom *i*, this compute evaluates the above expression for each direction, each @@ -216,7 +216,7 @@ derivatives: .. math:: - -{\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i} + -\mathbf{r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial \mathbf{r}_i} Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom *i*, this compute evaluates the above expression for each of the six diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index e047423640..6c4e0b690c 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -65,7 +65,7 @@ In case of compute *stress/atom*, the virial contribution is: W_{ab} & = \frac{1}{2} \sum_{n = 1}^{N_p} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) + \frac{1}{2} \sum_{n = 1}^{N_b} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) \\ & + \frac{1}{3} \sum_{n = 1}^{N_a} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b}) + \frac{1}{4} \sum_{n = 1}^{N_d} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) \\ - & + \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} + & + \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + \mathrm{Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} The first term is a pairwise energy contribution where :math:`n` loops over the :math:`N_p` neighbors of atom :math:`I`, :math:`\mathbf{r}_1` @@ -97,7 +97,7 @@ In case of compute *centroid/stress/atom*, the virial contribution is: .. math:: W_{ab} & = \sum_{n = 1}^{N_p} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_b} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_a} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_d} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_i} r_{I0_a} F_{I_b} \\ - & + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} + & + \mathrm{Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} As with compute *stress/atom*, the first, second, third, fourth and fifth terms are pairwise, bond, angle, dihedral and improper diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index de52e0545b..e1f2c47c60 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -263,10 +263,10 @@ then the globally defined weights from the ``fitting_weight_energy`` and POD Potential """"""""""""" -We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` +We consider a multi-element system of *N* atoms with :math:`N_\mathrm{e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` position vector and type of an atom *n* in the system, -respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} +respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_\mathrm{e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 1d508b4ed4..f024fc6974 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -341,8 +341,8 @@ accelerated styles exist. * :doc:`phonon ` - calculate dynamical matrix from MD simulations * :doc:`pimd/langevin ` - Feynman path-integral molecular dynamics with stochastic thermostat * :doc:`pimd/nvt ` - Feynman path-integral molecular dynamics with Nose-Hoover thermostat -* :doc:`pimd/langevin/bosonic ` - Bosonic Feynman path-integral molecular dynamics for with stochastic thermostat -* :doc:`pimd/nvt/bosonic ` - Bosonic Feynman path-integral molecular dynamics with Nose-Hoover thermostat +* :doc:`pimd/langevin/bosonic ` - Bosonic Feynman path-integral molecular dynamics for with stochastic thermostat +* :doc:`pimd/nvt/bosonic ` - Bosonic Feynman path-integral molecular dynamics with Nose-Hoover thermostat * :doc:`planeforce ` - constrain atoms to move in a plane * :doc:`plumed ` - wrapper on PLUMED free energy library * :doc:`poems ` - constrain clusters of atoms to move as coupled rigid bodies diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 76c7ec4cfc..704019d46a 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -459,8 +459,8 @@ output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are -floating point quantities. The default format is %g. You can specify -a higher precision if desired (e.g., %20.16g). +floating point quantities. The default format is " %g". You can specify +a higher precision if desired (e.g., " %20.16g"). The *title1* and *title2* and *title3* keywords allow specification of the strings that will be printed as the first three lines of the output diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index 00771a1422..661ea2d466 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -304,8 +304,8 @@ output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are -floating point quantities. The default format is %g. You can specify -a higher precision if desired (e.g., %20.16g). +floating point quantities. The default format is " %g". You can specify +a higher precision if desired (e.g., " %20.16g"). The *title1* and *title2* and *title3* keywords allow specification of the strings that will be printed as the first 2 or 3 lines of the diff --git a/doc/src/fix_gld.rst b/doc/src/fix_gld.rst index ba26f7a51b..8c24275cb4 100644 --- a/doc/src/fix_gld.rst +++ b/doc/src/fix_gld.rst @@ -60,9 +60,9 @@ With this fix active, the force on the *j*\ th atom is given as .. math:: - {\bf F}_{j}(t) = & {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ + \mathbf{F}_{j}(t) = & \mathbf{F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) \mathbf{v}_j(s)~\text{d}s + \mathbf{F}^R_j(t) \\ \Gamma_j(t-s) = & \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ - \langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) + \langle\mathbf{F}^R_j(t),\mathbf{F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) Here, the first term is representative of all conservative (pairwise, bonded, etc) forces external to this fix, the second is the temporally diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst index 0bcf2fb5ea..e2f74eae77 100644 --- a/doc/src/fix_halt.rst +++ b/doc/src/fix_halt.rst @@ -25,13 +25,14 @@ Syntax * operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^" * avalue = numeric value to compare attribute to * zero or more keyword/value pairs may be appended -* keyword = *error* or *message* or *path* +* keyword = *error* or *message* or *path* or *universe* .. parsed-literal:: *error* value = *hard* or *soft* or *continue* *message* value = *yes* or *no* *path* value = path to check for free space (may be in quotes) + *universe* value = *yes* or *no* Examples @@ -40,8 +41,10 @@ Examples .. code-block:: LAMMPS fix 10 all halt 1 bondmax > 1.5 - fix 10 all halt 10 v_myCheck != 0 error soft + fix 10 all halt 10 v_myCheck != 0 error soft message no fix 10 all halt 100 diskfree < 100000.0 path "dump storage/." + fix 2 all halt 100 v_curtime > ${maxtime} universe yes + Description """"""""""" @@ -141,33 +144,52 @@ The optional *error* keyword determines how the current run is halted. If its value is *hard*, then LAMMPS will stop with an error message. If its value is *soft*, LAMMPS will exit the current run, but continue -to execute subsequent commands in the input script. However, -additional :doc:`run ` or :doc:`minimize ` commands will be -skipped. For example, this allows a script to output the current -state of the system, e.g. via a :doc:`write_dump ` or -:doc:`write_restart ` command. +to execute subsequent commands in the input script. However, additional +:doc:`run ` or :doc:`minimize ` commands will be skipped. +For example, this allows a script to output the current state of the +system, e.g. via a :doc:`write_dump ` or :doc:`write_restart +` command. To re-enable regular runs after *fix halt* +stopped a run, you need to issue a :doc:`timer timeout unlimited +` command. If its value is *continue*, the behavior is the same as for *soft*, except subsequent :doc:`run ` or :doc:`minimize ` commands are executed. This allows your script to remedy the condition that -triggered the halt, if necessary. Note that you may wish use the -:doc:`unfix ` command on the fix halt ID, so that the same -condition is not immediately triggered in a subsequent run. +triggered the halt, if necessary. This is the equivalent of stopping +with *error soft* and followed by :doc:`timer timeout unlimited +` command. This can have undesired consequences, when a +:doc:`run command ` uses the *every* keyword, so using *error soft* +and resetting the timer manually may be the preferred option. + +You may wish use the :doc:`unfix ` command on the *fix halt* ID +before starting a subsequent run, so that the same condition is not +immediately triggered again. The optional *message* keyword determines whether a message is printed to the screen and logfile when the halt condition is triggered. If *message* is set to yes, a one line message with the values that -triggered the halt is printed. If *message* is set to no, no message -is printed; the run simply exits. The latter may be desirable for +triggered the halt is printed. If *message* is set to no, no message is +printed; the run simply exits. The latter may be desirable for post-processing tools that extract thermodynamic information from log files. +.. versionadded:: TBD + +The optional *universe* keyword determines whether the halt request +should be synchronized across the partitions of a :doc:`multi-partition +run `. If *universe* is set to yes, fix halt will check if +there is a specific message received from any of the other partitions +requesting to stop the run on this partition as well. Consequently, if +fix halt determines to halt the simulation, the fix will send messages +to all other partitions so they stop their runs, too. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. No global or per-atom quantities are stored by +this fix for access by various :doc:`output commands `. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. @@ -183,4 +205,4 @@ Related commands Default """"""" -The option defaults are error = soft, message = yes, and path = ".". +The option defaults are error = soft, message = yes, path = ".", and universe = no. diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index a461175f71..e49831986b 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -130,7 +130,7 @@ calculated as: .. math:: - {\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha} + \mathbf{F}_{j \alpha} = \gamma \left(\mathbf{v}_n - \mathbf{u}_f \right) \zeta_{j\alpha} where :math:`\mathbf{v}_n` is the velocity of the MD particle, :math:`\mathbf{u}_f` is the fluid velocity interpolated to the particle diff --git a/doc/src/fix_neb.rst b/doc/src/fix_neb.rst index 51066675b8..0dbf4f5a18 100644 --- a/doc/src/fix_neb.rst +++ b/doc/src/fix_neb.rst @@ -180,7 +180,7 @@ force is added. By default, no additional forces act on the first and last replicas during the NEB relaxation, so these replicas simply relax toward their -respective local minima. By using the key word *end*, additional forces +respective local minima. By using the keyword *end*, additional forces can be applied to the first and/or last replicas, to enable them to relax toward a MEP while constraining their energy E to the target energy ETarget. diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 0cfbc8f921..0a4076364c 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -208,19 +208,19 @@ The relaxation rate of the barostat is set by its inertia :math:`W`: .. math:: - W = (N + 1) k_B T_{\rm target} P_{\rm damp}^2 + W = (N + 1) k_B T_\mathrm{target} P_\mathrm{damp}^2 where :math:`N` is the number of atoms, :math:`k_B` is the Boltzmann constant, -and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) `. -If a thermostat is defined, :math:`T_{\rm target}` is the target temperature -of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}` +and :math:`T_\mathrm{target}` is the target temperature of the barostat :ref:`(Martyna) `. +If a thermostat is defined, :math:`T_\mathrm{target}` is the target temperature +of the thermostat. If a thermostat is not defined, :math:`T_\mathrm{target}` is set to the current temperature of the system when the barostat is initialized. If this temperature is too low the simulation will quit with an error. -Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to +Note: in previous versions of LAMMPS, :math:`T_\mathrm{target}` would default to a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature of exactly zero. -If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be +If a thermostat is not specified by this fix, :math:`T_\mathrm{target}` can be manually specified using the *Ptemp* parameter. This may be useful if the barostat is initialized when the current temperature does not reflect the steady state temperature of the system. This keyword may also be useful in @@ -512,8 +512,8 @@ according to the following factorization of the Liouville propagator .. math:: \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ &\times \left[ @@ -526,8 +526,8 @@ according to the following factorization of the Liouville propagator &\times \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 6764f88eee..862a0b546e 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -426,8 +426,8 @@ according to the following factorization of the Liouville propagator .. math:: \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ &\times \left[ @@ -440,8 +440,8 @@ according to the following factorization of the Liouville propagator &\times \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst index 7e30b7bb01..881ae6c45c 100644 --- a/doc/src/fix_orient.rst +++ b/doc/src/fix_orient.rst @@ -62,19 +62,19 @@ The potential energy added to atom I is given by these formulas .. math:: - \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(1\right) \\ + \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^\mathrm{I} \right| \qquad\qquad\left(1\right) \\ \\ - \xi_{\rm IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^{\rm J} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(2\right)\\ + \xi_\mathrm{IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^\mathrm{J} - \mathbf{r}_{j}^\mathrm{I} \right| \qquad\qquad\left(2\right)\\ \\ - \xi_{\rm low} = & {\rm cutlo} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(3\right)\\ - \xi_{\rm high} = & {\rm cuthi} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(4\right) \\ + \xi_\mathrm{low} = & \mathrm{cutlo} \, \xi_\mathrm{IJ} \qquad\qquad\qquad\left(3\right)\\ + \xi_\mathrm{high} = & \mathrm{cuthi} \, \xi_\mathrm{IJ} \qquad\qquad\qquad\left(4\right) \\ \\ - \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \qquad\qquad\left(5\right)\\ + \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_\mathrm{low}}{\xi_\mathrm{high} - \xi_\mathrm{low}} \qquad\qquad\left(5\right)\\ \\ - u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_{\rm low}\\ - = & {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} - \qquad \mathrm{ for }\qquad \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \quad \left(6\right) \\ - = & {\rm dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_{\rm high} < \xi_{i} + u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_\mathrm{low}\\ + = & \mathrm{dE}\,\frac{1 - \cos(2 \omega_{i})}{2} + \qquad \mathrm{for }\qquad \xi_\mathrm{low} < \xi_{i} < \xi_\mathrm{high} \quad \left(6\right) \\ + = & \mathrm{dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_\mathrm{high} < \xi_{i} which are fully explained in :ref:`(Janssens) `. For fcc crystals this order parameter Xi for atom I in equation (1) is a sum over the diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index f29124e9aa..2ba0d384fd 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -9,11 +9,11 @@ fix pimd/langevin command fix pimd/nvt command ==================== -:doc:`fix pimd/langevin/bosonic ` command -=========================================================== +fix pimd/langevin/bosonic command +================================= -:doc:`fix pimd/nvt/bosonic ` command -====================================================== +fix pimd/nvt/bosonic command +============================ Syntax """""" @@ -23,7 +23,7 @@ Syntax fix ID group-ID style keyword value ... * ID, group-ID are documented in :doc:`fix ` command -* style = *pimd/langevin* or *pimd/nvt* = style name of this fix command +* style = *pimd/langevin* or *pimd/nvt* or *pimd/langevin/bosonic* or *pimd/nvt/bosonic* = style name of this fix command * zero or more keyword/value pairs may be appended * keywords for style *pimd/nvt* @@ -89,19 +89,20 @@ partition function for the original system to a classical partition function for a ring-polymer system is exploited, to efficiently sample configurations from the canonical ensemble :ref:`(Feynman) `. -.. versionadded:: 11Mar2025 +.. versionadded:: TBD Fix *pimd/langevin/bosonic* and *pimd/nvt/bosonic* were added. Fix *pimd/nvt* and fix *pimd/langevin* simulate *distinguishable* quantum particles. -Simulations of bosons, including exchange effects, are supported with the :doc:`fix pimd/langevin/bosonic ` and :doc:`fix pimd/nvt/bosonic ` commands. +Simulations of bosons, including exchange effects, are supported with the +fix *pimd/langevin/bosonic* and the *pimd/nvt/bosonic* commands. For distinguishable particles, the isomorphic classical partition function and its components are given by the following equations: .. math:: - Z = & \int d{\bf q} d{\bf p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ + Z = & \int d\mathbf{q} d\mathbf{p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ H_{eff} = & \bigg(\sum_{i=1}^P \frac{p_i^2}{2M_i}\bigg) + V_{eff} \\ V_{eff} = & \sum_{i=1}^P \bigg[ \frac{mP}{2\beta^2 \hbar^2} (q_i - q_{i+1})^2 + \frac{1}{P} V(q_i)\bigg] @@ -173,15 +174,17 @@ normal-mode PIMD. A value of *cmd* is for centroid molecular dynamics Mode *pimd* added to fix pimd/langevin. -Fix pimd/langevin supports the *method* values *nmpimd* and *pimd*. The default value is *nmpimd*. -If *method* is *nmpimd*, the normal mode representation is used to integrate the equations of motion. -The exact solution of harmonic oscillator is used to propagate the free ring polymer part of the Hamiltonian. -If *method* is *pimd*, the Cartesian representation is used to integrate the equations of motion. -The harmonic force is added to the total force of the system, and the numerical integrator is used to propagate the Hamiltonian. +Fix pimd/langevin supports the *method* values *nmpimd* and *pimd*. The default +value is *nmpimd*. If *method* is *nmpimd*, the normal mode representation is +used to integrate the equations of motion. The exact solution of harmonic +oscillator is used to propagate the free ring polymer part of the Hamiltonian. +If *method* is *pimd*, the Cartesian representation is used to integrate the +equations of motion. The harmonic force is added to the total force of the +system, and the numerical integrator is used to propagate the Hamiltonian. -The keyword *integrator* specifies the Trotter splitting method used by *fix pimd/langevin*. -See :ref:`(Liu) ` for a discussion on the OBABO and BAOAB splitting schemes. Typically -either of the two should work fine. +The keyword *integrator* specifies the Trotter splitting method used by *fix +pimd/langevin*. See :ref:`(Liu) ` for a discussion on the OBABO and BAOAB +splitting schemes. Typically either of the two should work fine. The keyword *fmass* sets a further scaling factor for the fictitious masses of beads, which can be used for the Partial Adiabatic CMD @@ -231,8 +234,8 @@ a positive floating-point number. For pimd simulations, a temperature values should be specified even for nve ensemble. Temperature will make a difference for nve pimd, since the spring elastic frequency between the beads will be affected by the temperature. -The keyword *thermostat* reads *style* and *seed* of thermostat for fix style *pimd/langevin*. *style* can only -be *PILE_L* (path integral Langevin equation local thermostat, as described in :ref:`Ceriotti `), and *seed* should a positive integer number, which serves as the seed of the pseudo random number generator. +The keyword *thermostat* reads *style* and *seed* of thermostat for fix style *pimd/langevin*. +*style* can only be *PILE_L* (path integral Langevin equation local thermostat, as described in :ref:`Ceriotti `), and *seed* should a positive integer number, which serves as the seed of the pseudo random number generator. .. note:: @@ -418,7 +421,12 @@ LAMMPS was built with that package. See the :doc:`Build package ` page for more info. Fix *pimd/nvt* cannot be used with :doc:`lj units `. -Fix *pimd/langevin* can be used with :doc:`lj units `. See the above part for how to use it. +Fix *pimd/langevin* can be used with :doc:`lj units `. +See the documentation above for how to use it. + +Only some combinations of fix styles and their options support +partitions with multiple processors. LAMMPS will stop with an +error if multi-processor partitions are not supported. A PIMD simulation can be initialized with a single data file read via the :doc:`read_data ` command. However, this means all @@ -435,7 +443,7 @@ variable, e.g. Related commands """""""""""""""" -:doc:`pimd/nvt/bosonic `, :doc:`pimd/langevin/bosonic ` +:doc:`fix ipi ` Default """"""" diff --git a/doc/src/fix_pimd_bosonic.rst b/doc/src/fix_pimd_bosonic.rst deleted file mode 100644 index 67dd60ed39..0000000000 --- a/doc/src/fix_pimd_bosonic.rst +++ /dev/null @@ -1,237 +0,0 @@ -.. index:: fix pimd/langevin/bosonic -.. index:: fix pimd/nvt/bosonic - -fix pimd/langevin/bosonic command -================================= - -fix pimd/nvt/bosonic command -============================ - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID style keyword value ... - -* ID, group-ID are documented in :doc:`fix ` command -* style = *pimd/langevin/bosonic* or *pimd/nvt/bosonic* = style name of this fix command -* zero or more keyword/value pairs may be appended -* keywords for style *pimd/nvt/bosonic* - - .. parsed-literal:: - - *keywords* = *method* or *fmass* or *sp* or *temp* or *nhc* - *method* value = *pimd* or *nmpimd* - *fmass* value = scaling factor on mass - *sp* value = scaling factor on Planck constant - *temp* value = temperature (temperature units) - *nhc* value = Nc = number of chains in Nose-Hoover thermostat - -* keywords for style *pimd/langevin/bosonic* - - .. parsed-literal:: - - *keywords* = *integrator* or *ensemble* or *fmass* or *temp* or *thermostat* or *tau* or *fixcom* or *lj* or *esych* - *integrator* value = *obabo* or *baoab* - *ensemble* value = *nvt* or *nve* - *fmass* value = scaling factor on mass - *temp* value = temperature (temperature unit) - temperature = target temperature of the thermostat - *thermostat* values = style seed - style value = *PILE_L* - seed = random number generator seed - *tau* value = thermostat damping parameter (time unit) - *fixcom* value = *yes* or *no* - *lj* values = epsilon sigma mass planck mvv2e - epsilon = energy scale for reduced units (energy units) - sigma = length scale for reduced units (length units) - mass = mass scale for reduced units (mass units) - planck = Planck's constant for other unit style - mvv2e = mass * velocity^2 to energy conversion factor for other unit style - *esynch* value = *yes* or *no* - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix 1 all pimd/nvt/bosonic method pimd fmass 1.0 sp 1.0 temp 2.0 nhc 4 - fix 1 all pimd/langevin/bosonic integrator obabo temp 113.15 thermostat PILE_L 1234 tau 1.0 - -Example input files are provided in the examples/PACKAGES/pimd_bosonic directory. - -Description -""""""""""" - -These fix commands are based on the fixes :doc:`pimd/nvt and -pimd/langevin ` for performing quantum molecular dynamics -simulations based on the Feynman path-integral formalism. The key -difference is that fix *pimd/nvt* and fix *pimd/langevin* simulate -*distinguishable* particles, while fix *pimd/nvt/bosonic* and fix -*pimd/langevin/bosonic* perform simulations of bosons, including exchange -effects. The *bosonic* commands share syntax with the equivalent commands for distinguishable particles. -The user is referred to the documentation of :doc:`these commands ` -for a detailed syntax description and additional, general capabilities -of the commands. The major differences from fix *pimd/nvt* and fix *pimd/langevin* in terms of -capabilities are: - -* Fix *pimd/nvt/bosonic* only supports the "pimd" and "nmpimd" methods. Fix - *pimd/langevin/bosonic* only supports the "pimd" method, which is the default - in this fix. These restrictions are related to the use of normal - modes, which change in bosons. For similar reasons, *fmmode* of - *pimd/langevin* should not be used, and would raise an error if set to - a value other than *physical*. -* Fix *pimd/langevin/bosonic* currently does not support *ensemble* other than - *nve*, *nvt*. The barostat related keywords *iso*, *aniso*, - *barostat*, *taup* are not supported. -* Fix *pimd/langevin/bosonic* also has a keyword not available in fix - *pimd/langevin*: *esynch*, with default *yes*. If set to *no*, some - time consuming synchronization of spring energies and the primitive - kinetic energy estimator between processors is avoided. - -The isomorphism between the partition function of :math:`N` bosonic -quantum particles and that of a system of classical ring polymers at -inverse temperature :math:`\beta` is given by :ref:`(Tuckerman) -`: - -.. math:: - - Z \propto \int d{\bf q} \cdot \frac{1}{N!} \sum_\sigma \textrm{exp} [ -\beta \left( E^\sigma + V \right) ]. - -Here, :math:`V` is the potential between different particles at the same -imaginary time slice, which is the same for bosons and distinguishable -particles. The sum is over all permutations :math:`\sigma`. Recall that -a permutation matches each element :math:`l` in :math:`1, ..., N` to an -element :math:`\sigma(l)` in :math:`1, ..., N` without repetitions. The -energies :math:`E^\sigma` correspond to the linking of ring polymers of -different particles according to the permutations: - -.. math:: - - E^\sigma = \frac{mP}{2\beta^2 \hbar^2} \sum_{\ell=1}^N \sum_{j=1}^P \left(\mathbf{q}_\ell^j - \mathbf{q}_\ell^{j+1}\right)^2, - -where :math:`P` is the number of beads and :math:`\mathbf{q}_\ell^{P+1}=\mathbf{q}_{\sigma(\ell)}^1.` - -Hirshberg et. al. showed that the ring polymer potential -:math:`-\frac{1}{\beta}\textrm{ln}\left[ \frac{1}{N!} \sum_\sigma e ^ { --\beta E^\sigma } \right]`, which scales exponentially with :math:`N`, -can be replaced by a potential :math:`V^{[1,N]}` defined through a -recurrence relation :ref:`(Hirshberg1) `: - -.. math:: - - e ^ { -\beta V^{[1,N]} } = \frac{1}{N} \sum_{k=1}^N e ^ { -\beta \left( V^{[1,N-k]} + E^{[N-K+1,N]} \right)}. - -Here, :math:`E^{[N-K+1,N]}` is the spring energy of the ring polymer -obtained by connecting the beads of particles :math:`N - k + 1, N - k + -2, ..., N` in a cycle. This potential does not include all :math:`N!` -permutations, but samples the same bosonic partition function. The -implemented algorithm in LAMMPS for calculating the potential is the one -developed by Feldman and Hirshberg, which scales like :math:`N^2+PN` -:ref:`(Feldman) `. The forces are calculated as weighted -averages over the representative permutations, through an algorithm that -scales the same as the one for the potential calculation, :math:`N^2+PN` -:ref:`(Feldman) `. The minimum-image convention is employed on -the springs to account for periodic boundary conditions; an elaborate -discussion of the validity of the approximation is available in -:ref:`(Higer) `. - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -The use of :doc:`binary restart files ` and :doc:`fix_modify -` is the same as in :doc:`fix pimd `. - -Fix *pimd/nvt/bosonic* computes a global 4-vector, which can be accessed by -various :doc:`output commands `. The quantities in -the global vector are: - - #. the total spring energy of the quasi-beads, - #. the current temperature of the classical system of ring polymers, - #. the current value of the scalar virial estimator for the kinetic - energy of the quantum system :ref:`(Herman) ` (see the justification in the supporting information of :ref:`(Hirshberg2) `), - #. the current value of the scalar primitive estimator for the kinetic - energy of the quantum system :ref:`(Hirshberg1) `. - -The vector values calculated by fix *pimd/nvt/bosonic* are "extensive", except -for the temperature, which is "intensive". - -Fix *pimd/langevin/bosonic* computes a global 6-vector, which can be accessed -by various :doc:`output commands `. The quantities in the -global vector are: - - #. kinetic energy of the beads, - #. spring elastic energy of the beads, - #. potential energy of the bead, - #. total energy of all beads (conserved if *ensemble* is *nve*) if *esynch* is *yes* - #. primitive kinetic energy estimator :ref:`(Hirshberg1) ` - #. virial energy estimator :ref:`(Herman) ` (see the justification in the supporting information of :ref:`(Hirshberg2) `). - -The first three are different for different log files, and the others -are the same for different log files, except for the primitive kinetic -energy estimator when setting *esynch* to *no*. Then, the primitive -kinetic energy estimator is obtained by summing over all log files. -Also note that when *esynch* is set to *no*, the fourth output gives the -total energy of all beads excluding the spring elastic energy; the total -classical energy can then be obtained by adding the sum of second output -over all log files. All vector values calculated by fix -*pimd/langevin/bosonic* are "extensive". - -For both *pimd/nvt/bosonic* and *pimd/langevin/bosonic*, the contribution of the -exterior spring to the primitive estimator is printed to the first log -file. The contribution of the :math:`P-1` interior springs is printed -to the other :math:`P-1` log files. The contribution of the constant -:math:`\frac{PdN}{2 \beta}` (with :math:`d` being the dimensionality) is -equally divided over log files. - -Restrictions -"""""""""""" - -These fixes are part of the REPLICA package. They are only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. - -The restrictions of :doc:`fix pimd ` apply. - -Related commands -"""""""""""""""" - -:doc:`pimd/nvt `, :doc:`pimd/langevin ` - -Default -""""""" - -The keyword defaults for fix *pimd/nvt/bosonic* are method = pimd, fmass = 1.0, -sp = 1.0, temp = 300.0, and nhc = 2. - -The keyword defaults for fix *pimd/langevin/bosonic* are integrator = obabo, -method = pimd, ensemble = nvt, fmass = 1.0, temp = 298.15, thermostat = -PILE_L, tau = 1.0, fixcom = yes, esynch = yes, and lj = 1 for all its -arguments. - ----------- - -.. _book-Tuckerman: - -**(Tuckerman)** M. Tuckerman, Statistical Mechanics: Theory and Molecular Simulation (Oxford University Press, 2010) - -.. _Hirshberg: - -**(Hirshberg1)** B. Hirshberg, V. Rizzi, and M. Parrinello, "Path integral molecular dynamics for bosons," Proc. Natl. Acad. Sci. U. S. A. 116, 21445 (2019) - -.. _HirshbergInvernizzi: - -**(Hirshberg2)** B. Hirshberg, M. Invernizzi, and M. Parrinello, "Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality," J Chem Phys, 152, 171102 (2020) - -.. _Feldman: - -**(Feldman)** Y. M. Y. Feldman and B. Hirshberg, "Quadratic scaling bosonic path integral molecular dynamics," J. Chem. Phys. 159, 154107 (2023) - -.. _HigerFeldman: - -**(Higer)** J. Higer, Y. M. Y. Feldman, and B. Hirshberg, "Periodic Boundary Conditions for Bosonic Path Integral Molecular Dynamics," arXiv:2501.17618 (2025) - -.. _HermanBB: - -**(Herman)** M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982). diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 068d1de995..badcf72a56 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -207,6 +207,9 @@ No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +This fix supports dynamic groups only if the *Nrepeat* setting is 1, +i.e. there is no averaging. + ---------- .. include:: accel_styles.rst diff --git a/doc/src/fix_wall_piston.rst b/doc/src/fix_wall_piston.rst index d60d8cb731..9102cc579e 100644 --- a/doc/src/fix_wall_piston.rst +++ b/doc/src/fix_wall_piston.rst @@ -33,7 +33,7 @@ Syntax *box* = the wall position is defined in simulation box units .. - FIXME: There are several "undocumented" key words for this fix: *rough*, + FIXME: There are several "undocumented" keywords for this fix: *rough*, *rampNL1*, *rampNL2*, *rampNL3*, *rampNL4*, and *rampNL5*. Examples diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index d36f19b0d5..9e4cb4fbc6 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -98,14 +98,14 @@ all atoms .. math:: - || \vec{F} ||_{max} = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) + || \vec{F} ||_{max} = \mathrm{max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) The *inf* norm takes the maximum component across the forces of all atoms in the system: .. math:: - || \vec{F} ||_{inf} = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) + || \vec{F} ||_{inf} = \mathrm{max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) For the min styles *spin*, *spin/cg* and *spin/lbfgs*, the force norm is replaced by the spin-torque norm. diff --git a/doc/src/min_spin.rst b/doc/src/min_spin.rst index 9b6841ae8c..c6ae2f26b1 100644 --- a/doc/src/min_spin.rst +++ b/doc/src/min_spin.rst @@ -50,9 +50,9 @@ system: .. math:: - {\Delta t}_{\rm max} = \frac{2\pi}{\kappa \left|\vec{\omega}_{\rm max} \right|} + {\Delta t}_\mathrm{max} = \frac{2\pi}{\kappa \left|\vec{\omega}_\mathrm{max} \right|} -with :math:`\left|\vec{\omega}_{\rm max}\right|` the norm of the largest precession +with :math:`\left|\vec{\omega}_\mathrm{max}\right|` the norm of the largest precession frequency in the system (across all processes, and across all replicas if a spin/neb calculation is performed). diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst index c201e53340..84ee4b99fc 100644 --- a/doc/src/minimize.rst +++ b/doc/src/minimize.rst @@ -108,12 +108,12 @@ potential energy of the system as a function of the N atom coordinates: .. math:: - E(r_1,r_2, \ldots ,r_N) = & \sum_{i,j} E_{\it pair}(r_i,r_j) + - \sum_{ij} E_{\it bond}(r_i,r_j) + - \sum_{ijk} E_{\it angle}(r_i,r_j,r_k) + \\ - & \sum_{ijkl} E_{\it dihedral}(r_i,r_j,r_k,r_l) + - \sum_{ijkl} E_{\it improper}(r_i,r_j,r_k,r_l) + - \sum_i E_{\it fix}(r_i) + E(r_1,r_2, \ldots ,r_N) = & \sum_{i,j} E_{pair}(r_i,r_j) + + \sum_{ij} E_{bond}(r_i,r_j) + + \sum_{ijk} E_{angle}(r_i,r_j,r_k) + \\ + & \sum_{ijkl} E_{dihedral}(r_i,r_j,r_k,r_l) + + \sum_{ijkl} E_{improper}(r_i,r_j,r_k,r_l) + + \sum_i E_{fix}(r_i) where the first term is the sum of all non-bonded :doc:`pairwise interactions ` including :doc:`long-range Coulombic diff --git a/doc/src/neb_spin.rst b/doc/src/neb_spin.rst index 62ca9f32cb..ba8ea3a7cd 100644 --- a/doc/src/neb_spin.rst +++ b/doc/src/neb_spin.rst @@ -148,7 +148,7 @@ spin i, :math:`\omega_i^{\nu}` is a rotation angle defined as: .. math:: - \omega_i^{\nu} = (\nu - 1) \Delta \omega_i {\rm ~~and~~} \Delta \omega_i = \frac{\omega_i}{Q-1} + \omega_i^{\nu} = (\nu - 1) \Delta \omega_i \mathrm{~~and~~} \Delta \omega_i = \frac{\omega_i}{Q-1} with :math:`\nu` the image number, Q the total number of images, and :math:`\omega_i` the total rotation between the initial and final spins. diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index b84202e69e..b7c33e9c86 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -53,14 +53,14 @@ materials as described in :ref:`(Feng1) ` and :ref:`(Feng2) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index b98de91fd0..c673561237 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -241,9 +241,9 @@ summation method, described in :ref:`Wolf `, given by: .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* are error-function and complementary error-function terms. This diff --git a/doc/src/pair_coul_shield.rst b/doc/src/pair_coul_shield.rst index a7f99500f5..5f580f9037 100644 --- a/doc/src/pair_coul_shield.rst +++ b/doc/src/pair_coul_shield.rst @@ -40,8 +40,8 @@ the pair style :doc:`ilp/graphene/hbn ` .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + V_{ij} = & \mathrm{Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 1caed4689b..e84001235a 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -62,8 +62,8 @@ a sum of 3 terms \mathbf{f} = & f^C + f^D + f^R \qquad \qquad r < r_c \\ f^C = & A_{ij} w(r) \hat{\mathbf{r}}_{ij} \\ - f^D = & - \gamma_{\parallel} w_{\parallel}^2(r) (\hat{\mathbf{r}}_{ij} \cdot \mathbf{v}_{ij}) \hat{\mathbf{r}}_{ij} - \gamma_{\perp} w_{\perp}^2 (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \mathbf{v}_{ij} \\ - f^R = & \sigma_{\parallel} w_{\parallel}(r) \frac{\alpha}{\sqrt{\Delta t}} \hat{\mathbf{r}}_{ij} + \sigma_{\perp} w_{\perp} (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \frac{\mathbf{\xi}_{ij}}{\sqrt{\Delta t}}\\ + f^D = & - \gamma_{\parallel} w_{\parallel}^2(r) (\hat{\mathbf{r}}_{ij} \cdot \mathbf{v}_{ij}) \hat{\mathbf{r}}_{ij} - \gamma_{\perp} w_{\perp}^2 (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^\mathrm{T} ) \mathbf{v}_{ij} \\ + f^R = & \sigma_{\parallel} w_{\parallel}(r) \frac{\alpha}{\sqrt{\Delta t}} \hat{\mathbf{r}}_{ij} + \sigma_{\perp} w_{\perp} (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^\mathrm{T} ) \frac{\mathbf{\xi}_{ij}}{\sqrt{\Delta t}}\\ w(r) = & 1 - r/r_c \\ where :math:`\mathbf{f}^C` is a conservative force, :math:`\mathbf{f}^D` diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index a122fc5ea2..2c5059ffa9 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -68,21 +68,21 @@ force field, given by: .. math:: - E = & \left[LJ(r) | Morse(r) \right] \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * \left[LJ(r) | Morse(r) \right] \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + E = & \left[LJ(r) | Morse(r) \right] \qquad \qquad \qquad r < r_\mathrm{in} \\ + = & S(r) * \left[LJ(r) | Morse(r) \right] \qquad \qquad r_\mathrm{in} < r < r_\mathrm{out} \\ + = & 0 \qquad \qquad \qquad \qquad \qquad \qquad \qquad r > r_\mathrm{out} \\ LJ(r) = & AR^{-12}-BR^{-10}cos^n\theta= \epsilon\left\lbrace 5\left[ \frac{\sigma}{r}\right]^{12}- 6\left[ \frac{\sigma}{r}\right]^{10} \right\rbrace cos^n\theta\\ Morse(r) = & D_0\left\lbrace \chi^2 - 2\chi\right\rbrace cos^n\theta= D_{0}\left\lbrace e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right\rbrace cos^n\theta \\ - S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } + S(r) = & \frac{ \left[r_\mathrm{out}^2 - r^2\right]^2 + \left[r_\mathrm{out}^2 + 2r^2 - 3{r_\mathrm{in}^2}\right]} + { \left[r_\mathrm{out}^2 - {r_\mathrm{in}}^2\right]^3 } -where :math:`r_{\rm in}` is the inner spline distance cutoff, -:math:`r_{\rm out}` is the outer distance cutoff, :math:`\theta_c` is +where :math:`r_\mathrm{in}` is the inner spline distance cutoff, +:math:`r_\mathrm{out}` is the outer distance cutoff, :math:`\theta_c` is the angle cutoff, and :math:`n` is the power of the cosine of the angle :math:`\theta`. @@ -189,8 +189,8 @@ follows: * :math:`\epsilon` (energy units) * :math:`\sigma` (distance units) * *n* = exponent in formula above -* distance cutoff :math:`r_{\rm in}` (distance units) -* distance cutoff :math:`r_{\rm out}` (distance units) +* distance cutoff :math:`r_\mathrm{in}` (distance units) +* distance cutoff :math:`r_\mathrm{out}` (distance units) * angle cutoff (degrees) For the *hbond/dreiding/morse* style the list of coefficients is as @@ -202,7 +202,7 @@ follows: * :math:`\alpha` (1/distance units) * :math:`r_0` (distance units) * *n* = exponent in formula above -* distance cutoff :math:`r_{\rm in}` (distance units) +* distance cutoff :math:`r_\mathrm{in}` (distance units) * distance cutoff :math:`r_{out}` (distance units) * angle cutoff (degrees) diff --git a/doc/src/pair_ilp_graphene_hbn.rst b/doc/src/pair_ilp_graphene_hbn.rst index 36e971ef62..e50509497f 100644 --- a/doc/src/pair_ilp_graphene_hbn.rst +++ b/doc/src/pair_ilp_graphene_hbn.rst @@ -44,14 +44,14 @@ in :ref:`(Kolmogorov) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index 575bafdc91..f486f73c69 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -41,14 +41,14 @@ as described in :ref:`(Ouyang7) ` and :ref:`(Jiang) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 @@ -67,7 +67,7 @@ calculating the normals. normal vectors used for graphene and h-BN is no longer valid for TMDs. In :ref:`(Ouyang7) `, a new definition is proposed, where for each atom `i`, its six nearest neighboring atoms belonging to the same - sub-layer are chosen to define the normal vector `{\bf n}_i`. + sub-layer are chosen to define the normal vector `\mathbf{n}_i`. The parameter file (e.g. TMD.ILP), is intended for use with *metal* :doc:`units `, with energies in meV. Two additional parameters, diff --git a/doc/src/pair_kolmogorov_crespi_full.rst b/doc/src/pair_kolmogorov_crespi_full.rst index 1a4706dd6f..2af56cbf9b 100644 --- a/doc/src/pair_kolmogorov_crespi_full.rst +++ b/doc/src/pair_kolmogorov_crespi_full.rst @@ -37,8 +37,8 @@ No simplification is made, E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ V_{ij} = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) \right ] - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij}\cdot \mathbf{n}_{i})^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij}\cdot \mathbf{n}_{j})^2 \\ f(\rho) & = e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} It is important to have a sufficiently large cutoff to ensure smooth diff --git a/doc/src/pair_lj_cut_coul.rst b/doc/src/pair_lj_cut_coul.rst index aa5f7a2620..da39ac1645 100644 --- a/doc/src/pair_lj_cut_coul.rst +++ b/doc/src/pair_lj_cut_coul.rst @@ -194,9 +194,9 @@ summation method, described in :ref:`Wolf `, given by: .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and erfc() is the complementary error-function terms. This potential is essentially a diff --git a/doc/src/pair_mesodpd.rst b/doc/src/pair_mesodpd.rst index 6674b013ba..269701ee27 100644 --- a/doc/src/pair_mesodpd.rst +++ b/doc/src/pair_mesodpd.rst @@ -200,7 +200,7 @@ force :math:`F_{ij}^C` are expressed as \mathbf{F}_{ij}^{D} & = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij} \\ \mathbf{F}_{ij}^{R} & = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij} \\ \omega_{C}(r) & = 1 - r/r_c \\ - \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^{\rm power_f} \\ + \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^\mathrm{power_f} \\ \sigma^2 = 2\gamma k_B T The concentration flux between two tDPD particles includes the Fickian @@ -211,7 +211,7 @@ by Q_{ij}^D & = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right) \\ Q_{ij}^R & = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij} \\ - w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power_{cc}} \\ + w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^\mathrm{power_{cc}} \\ \epsilon_{ij}^2 & = m_s^2\kappa_{ij}\rho where the parameters kappa and epsilon determine the strength of the diff --git a/doc/src/pair_mgpt.rst b/doc/src/pair_mgpt.rst index 92bf9cd738..e492e555ac 100644 --- a/doc/src/pair_mgpt.rst +++ b/doc/src/pair_mgpt.rst @@ -33,7 +33,7 @@ elemental bulk material in the form .. math:: - E_{\rm tot}({\bf R}_1 \ldots {\bf R}_N) = NE_{\rm vol}(\Omega ) + E_\mathrm{tot}(\mathbf{R}_1 \ldots \mathbf{R}_N) = NE_\mathrm{vol}(\Omega ) + \frac{1}{2} \sum _{i,j} \mbox{}^\prime \ v_2(ij;\Omega ) + \frac{1}{6} \sum _{i,j,k} \mbox{}^\prime \ v_3(ijk;\Omega ) + \frac{1}{24} \sum _{i,j,k,l} \mbox{}^\prime \ v_4(ijkl;\Omega ) diff --git a/doc/src/pair_saip_metal.rst b/doc/src/pair_saip_metal.rst index ed011894c9..211e5e9359 100644 --- a/doc/src/pair_saip_metal.rst +++ b/doc/src/pair_saip_metal.rst @@ -41,14 +41,14 @@ potential (ILP) potential for hetero-junctions formed with hexagonal .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 @@ -63,8 +63,8 @@ calculating the normals. .. note:: To account for the isotropic nature of the isolated gold atom - electron cloud, their corresponding normal vectors (`{\bf n}_i`) are - assumed to lie along the interatomic vector `{\bf r}_ij`. Notably, this + electron cloud, their corresponding normal vectors (`\mathbf{n}_i`) are + assumed to lie along the interatomic vector `\mathbf{r}_ij`. Notably, this assumption is suitable for many bulk material surfaces, for example, for systems possessing s-type valence orbitals or metallic surfaces, whose valence electrons are mostly diff --git a/doc/src/pair_spin_dipole.rst b/doc/src/pair_spin_dipole.rst index c38bba03ae..faa2bc7461 100644 --- a/doc/src/pair_spin_dipole.rst +++ b/doc/src/pair_spin_dipole.rst @@ -43,7 +43,7 @@ vector omega and mechanical force between particles I and J. .. math:: - \mathcal{H}_{\rm long} & = + \mathcal{H}_\mathrm{long} & = -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} \sum_{i,j,i\neq j}^{N} \frac{g_i g_j}{r_{ij}^3} diff --git a/doc/src/pair_spin_dmi.rst b/doc/src/pair_spin_dmi.rst index 282da39ff7..bb98c72d84 100644 --- a/doc/src/pair_spin_dmi.rst +++ b/doc/src/pair_spin_dmi.rst @@ -52,7 +52,7 @@ particle i: .. math:: \vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times \left(\vec{e}_{ij}\times \vec{D} \right) - ~~{\rm and}~~ + ~~\mathrm{and}~~ \vec{F}_i = -\sum_{j}^{Neighb} \frac{1}{r_{ij}} \vec{D} \times \left( \vec{s}_{i}\times \vec{s}_{j} \right) More details about the derivation of these torques/forces are reported in diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 553af72983..a922c45a8d 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -94,7 +94,7 @@ submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} \left(r_{ij} \right)\,\vec{s}_{j} - ~~{\rm and}~~ + ~~\mathrm{and}~~ \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij} diff --git a/doc/src/region2vmd.rst b/doc/src/region2vmd.rst index 54216bb925..760facf06f 100644 --- a/doc/src/region2vmd.rst +++ b/doc/src/region2vmd.rst @@ -35,7 +35,7 @@ Description .. versionadded:: TBD -Write a `VMD `_ Tcl script file with +Write a `VMD `_ Tcl script file with commands that aim to create a visualization of :doc:`regions `. There may be multiple region visualizations stored in a single file. diff --git a/doc/src/timer.rst b/doc/src/timer.rst index 13d5a92473..46a67c89b2 100644 --- a/doc/src/timer.rst +++ b/doc/src/timer.rst @@ -87,7 +87,7 @@ negative, if the timeout time is expired and positive if there is time remaining and in this case the value of the variable are the number of seconds remaining. -When the *timeout* key word is used a second time, the timer is +When the *timeout* keyword is used a second time, the timer is restarted with a new time limit. The timeout *elapse* value can be specified as *off* or *unlimited* to impose a no timeout condition (which is the default). The *elapse* setting can be specified as diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 2b59aeb65d..75a13e47e1 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -51,12 +51,12 @@ Syntax thermo keywords = vol, ke, press, etc from :doc:`thermo_style ` math operators = (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x - math functions = sqrt(x), exp(x), ln(x), log(x), abs(x), + math functions = sqrt(x), exp(x), ln(x), log(x), abs(x), sign(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), - vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z), sign(x) + vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,dir), gyration(group), ke(group), @@ -541,7 +541,7 @@ variables. +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x | +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z), sign(x) | +| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sign(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) | +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ | Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) | +------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ @@ -692,6 +692,11 @@ sqrt() of the product of one atom's y and z coordinates. Most of the math functions perform obvious operations. The ln() is the natural log; log() is the base 10 log. +.. versionadded:: 4Feb2025 + +The sign(x) function returns 1.0 if the value is greater than or equal +to 0.0, and -1.0 otherwise. + The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z = seed. It generates a uniform random number between lo and hi. The normal(x,y,z) function also takes 3 arguments: x = mu, y = sigma, and @@ -860,9 +865,6 @@ run, according to one of these formulas, where omega = 2 PI / period: where dt = the timestep size. -The sign(x) function returns 1.0 if the value is greater than or equal -to 0.0, and -1.0 otherwise. - The run begins on startstep. Startstep can span multiple runs, using the *start* keyword of the :doc:`run ` command. See the :doc:`run ` command for details of how to do this. Note that the diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index d842f47c11..fbb161baa5 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx >= 5.3.0, <8.2.0 +Sphinx >= 5.3.0, <8.3.0 sphinxcontrib-spelling sphinxcontrib-jquery sphinx-design diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index e4b461397d..12e5c57f78 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -208,13 +208,11 @@ html_favicon = '_static/lammps.ico' # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +html_static_path = ['_static',] # These paths are either relative to html_static_path # or fully qualified paths (eg. https://...) -html_css_files = [ - 'css/lammps.css', -] +html_css_files = ['css/lammps.css',] # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied @@ -290,7 +288,7 @@ rst_prolog = r""" .. only:: html - :math:`\renewcommand{\AA}{\text{â„«}}` + :math:`\renewcommand{\AA}{\textup{\r{A}}` .. role:: lammps(code) :language: LAMMPS diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index d859745304..084f7c0ec1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1331,6 +1331,7 @@ geturl gewald Gezelter gfile +gflag Gflop gfortran ghostneigh @@ -2964,6 +2965,7 @@ pKa pKb pKs planeforce +plastically Plathe Plimpton plog @@ -3266,6 +3268,7 @@ rewrap rezwanur rfac rfile +rflag rg Rg Rhaphson diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ new file mode 100644 index 0000000000..3d91f7ea87 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 similarity index 93% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 index 2e5f1b0225..cb5c5c236a 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 0 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -103,8 +104,8 @@ Initializing PI Langevin equation thermostat... 3 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 PILE_L thermostat successfully initialized! -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -208,20 +209,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 9.2042324e-06 1.780703e-05 0.00083221292 99 9.5058078e-06 1.8141862e-05 0.00082913227 100 9.8087647e-06 1.8457846e-05 0.00082619877 -Loop time of 0.122922 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116399 on 1 procs for 100 steps with 3 atoms -Performance: 35144210.362 fs/day, 0.000 hours/fs, 813.523 timesteps/s, 2.441 katom-step/s -70.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3711359336.904 fs/day, 0.000 hours/fs, 85911.096 timesteps/s, 257.733 katom-step/s +89.8% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.1593e-05 | 1.1593e-05 | 1.1593e-05 | 0.0 | 0.01 -Comm | 9.2183e-05 | 9.2183e-05 | 9.2183e-05 | 0.0 | 0.07 -Output | 0.023243 | 0.023243 | 0.023243 | 0.0 | 18.91 -Modify | 0.099386 | 0.099386 | 0.099386 | 0.0 | 80.85 -Other | | 0.0001896 | | | 0.15 +Neigh | 1.292e-06 | 1.292e-06 | 1.292e-06 | 0.0 | 0.11 +Comm | 1.2305e-05 | 1.2305e-05 | 1.2305e-05 | 0.0 | 1.06 +Output | 0.00018105 | 0.00018105 | 0.00018105 | 0.0 | 15.55 +Modify | 0.00090255 | 0.00090255 | 0.00090255 | 0.0 | 77.54 +Other | | 6.68e-05 | | | 5.74 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -234,3 +235,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 33 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 index a00ac90be8..a170220ef0 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 1 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 2.5769956e-05 1.780703e-05 0.00083221292 99 2.624134e-05 1.8141862e-05 0.00082913227 100 2.6731735e-05 1.8457846e-05 0.00082619877 -Loop time of 0.122878 on 1 procs for 100 steps with 3 atoms +Loop time of 0.0011782 on 1 procs for 100 steps with 3 atoms -Performance: 35156789.883 fs/day, 0.000 hours/fs, 813.815 timesteps/s, 2.441 katom-step/s -46.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3666606971.137 fs/day, 0.000 hours/fs, 84875.161 timesteps/s, 254.625 katom-step/s +88.4% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.9787e-05 | 1.9787e-05 | 1.9787e-05 | 0.0 | 0.02 -Comm | 9.2033e-05 | 9.2033e-05 | 9.2033e-05 | 0.0 | 0.07 -Output | 0.0022584 | 0.0022584 | 0.0022584 | 0.0 | 1.84 -Modify | 0.12033 | 0.12033 | 0.12033 | 0.0 | 97.93 -Other | | 0.0001755 | | | 0.14 +Neigh | 1.773e-06 | 1.773e-06 | 1.773e-06 | 0.0 | 0.15 +Comm | 1.4979e-05 | 1.4979e-05 | 1.4979e-05 | 0.0 | 1.27 +Output | 0.00021888 | 0.00021888 | 0.00021888 | 0.0 | 18.58 +Modify | 0.00086503 | 0.00086503 | 0.00086503 | 0.0 | 73.42 +Other | | 7.754e-05 | | | 6.58 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 44 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 index 9cc0033c8a..cb5b5a1a95 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 2 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 1.8568337e-05 1.780703e-05 0.00083221292 99 1.9188379e-05 1.8141862e-05 0.00082913227 100 1.9789011e-05 1.8457846e-05 0.00082619877 -Loop time of 0.112003 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116163 on 1 procs for 100 steps with 3 atoms -Performance: 38570373.396 fs/day, 0.000 hours/fs, 892.833 timesteps/s, 2.678 katom-step/s -52.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3718915419.639 fs/day, 0.000 hours/fs, 86086.005 timesteps/s, 258.258 katom-step/s +89.6% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.4356e-05 | 1.4356e-05 | 1.4356e-05 | 0.0 | 0.01 -Comm | 9.7936e-05 | 9.7936e-05 | 9.7936e-05 | 0.0 | 0.09 -Output | 0.0017373 | 0.0017373 | 0.0017373 | 0.0 | 1.55 -Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 98.19 -Other | | 0.0001804 | | | 0.16 +Neigh | 1.582e-06 | 1.582e-06 | 1.582e-06 | 0.0 | 0.14 +Comm | 1.3306e-05 | 1.3306e-05 | 1.3306e-05 | 0.0 | 1.15 +Output | 0.00017996 | 0.00017996 | 0.00017996 | 0.0 | 15.49 +Modify | 0.00090771 | 0.00090771 | 0.00090771 | 0.0 | 78.14 +Other | | 5.907e-05 | | | 5.09 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 41 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 index 941334c25c..a587bfd3af 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 3 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 2.5288512e-05 1.780703e-05 0.00083221292 99 2.5384836e-05 1.8141862e-05 0.00082913227 100 2.5401412e-05 1.8457846e-05 0.00082619877 -Loop time of 0.122921 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116067 on 1 procs for 100 steps with 3 atoms -Performance: 35144393.915 fs/day, 0.000 hours/fs, 813.528 timesteps/s, 2.441 katom-step/s -88.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3721997782.310 fs/day, 0.000 hours/fs, 86157.356 timesteps/s, 258.472 katom-step/s +88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.5885e-05 | 1.5885e-05 | 1.5885e-05 | 0.0 | 0.01 -Comm | 9.4707e-05 | 9.4707e-05 | 9.4707e-05 | 0.0 | 0.08 -Output | 0.0027076 | 0.0027076 | 0.0027076 | 0.0 | 2.20 -Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 97.57 -Other | | 0.0001738 | | | 0.14 +Neigh | 1.441e-06 | 1.441e-06 | 1.441e-06 | 0.0 | 0.12 +Comm | 1.2111e-05 | 1.2111e-05 | 1.2111e-05 | 0.0 | 1.04 +Output | 0.00018148 | 0.00018148 | 0.00018148 | 0.0 | 15.64 +Modify | 0.0009054 | 0.0009054 | 0.0009054 | 0.0 | 78.01 +Other | | 6.023e-05 | | | 5.19 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 42 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ new file mode 100644 index 0000000000..3d91f7ea87 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 index bf46982da6..460e1cf198 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 0 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,11 +100,11 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Fix pimd/nvt -P/(beta^2 * hbar^2) = -2.2139311e-05 (kcal/mol/A^2) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024794798 @@ -207,20 +208,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.4842314e-06 1.8940408e-06 0.0002348915 99 7.622805e-06 1.9289045e-06 0.00023466684 100 7.76221e-06 1.9639756e-06 0.00023444136 -Loop time of 0.00940749 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00193128 on 1 procs for 100 steps with 3 atoms -Performance: 459208566.791 fs/day, 0.000 hours/fs, 10629.828 timesteps/s, 31.889 katom-step/s -90.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2236858456.568 fs/day, 0.000 hours/fs, 51779.131 timesteps/s, 155.337 katom-step/s +36.5% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.466e-06 | 8.466e-06 | 8.466e-06 | 0.0 | 0.09 -Comm | 7.8365e-05 | 7.8365e-05 | 7.8365e-05 | 0.0 | 0.83 -Output | 0.0012482 | 0.0012482 | 0.0012482 | 0.0 | 13.27 -Modify | 0.0079193 | 0.0079193 | 0.0079193 | 0.0 | 84.18 -Other | | 0.0001532 | | | 1.63 +Neigh | 1.454e-06 | 1.454e-06 | 1.454e-06 | 0.0 | 0.08 +Comm | 2.3033e-05 | 2.3033e-05 | 2.3033e-05 | 0.0 | 1.19 +Output | 0.00030824 | 0.00030824 | 0.00030824 | 0.0 | 15.96 +Modify | 0.001541 | 0.001541 | 0.001541 | 0.0 | 79.79 +Other | | 5.754e-05 | | | 2.98 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 index f129f10c09..7e01637f3d 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 1 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.3002707e-06 1.8531354e-06 0.00024148118 99 7.4315008e-06 1.88617e-06 0.00024137268 100 7.563358e-06 1.9193596e-06 0.00024126398 -Loop time of 0.00941353 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00190888 on 1 procs for 100 steps with 3 atoms -Performance: 458913876.206 fs/day, 0.000 hours/fs, 10623.006 timesteps/s, 31.869 katom-step/s -50.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2263110719.025 fs/day, 0.000 hours/fs, 52386.822 timesteps/s, 157.160 katom-step/s +0.0% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.215e-06 | 8.215e-06 | 8.215e-06 | 0.0 | 0.09 -Comm | 7.7692e-05 | 7.7692e-05 | 7.7692e-05 | 0.0 | 0.83 -Output | 0.0047662 | 0.0047662 | 0.0047662 | 0.0 | 50.63 -Modify | 0.004407 | 0.004407 | 0.004407 | 0.0 | 46.82 -Other | | 0.0001545 | | | 1.64 +Neigh | 2.774e-06 | 2.774e-06 | 2.774e-06 | 0.0 | 0.15 +Comm | 2.3215e-05 | 2.3215e-05 | 2.3215e-05 | 0.0 | 1.22 +Output | 0.00042246 | 0.00042246 | 0.00042246 | 0.0 | 22.13 +Modify | 0.0013744 | 0.0013744 | 0.0013744 | 0.0 | 72.00 +Other | | 8.601e-05 | | | 4.51 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 index 074acc9d50..9540baaf27 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 2 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.1356907e-06 1.7335027e-06 0.0002297417 99 7.2605738e-06 1.7643404e-06 0.00022943234 100 7.3859169e-06 1.7952968e-06 0.00022912226 -Loop time of 0.00941372 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00195857 on 1 procs for 100 steps with 3 atoms -Performance: 458904516.311 fs/day, 0.000 hours/fs, 10622.790 timesteps/s, 31.868 katom-step/s -24.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2205688634.372 fs/day, 0.000 hours/fs, 51057.607 timesteps/s, 153.173 katom-step/s +39.2% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.785e-06 | 8.785e-06 | 8.785e-06 | 0.0 | 0.09 -Comm | 7.9921e-05 | 7.9921e-05 | 7.9921e-05 | 0.0 | 0.85 -Output | 0.0071119 | 0.0071119 | 0.0071119 | 0.0 | 75.55 -Modify | 0.0020558 | 0.0020558 | 0.0020558 | 0.0 | 21.84 -Other | | 0.0001572 | | | 1.67 +Neigh | 1.602e-06 | 1.602e-06 | 1.602e-06 | 0.0 | 0.08 +Comm | 1.6951e-05 | 1.6951e-05 | 1.6951e-05 | 0.0 | 0.87 +Output | 0.00032627 | 0.00032627 | 0.00032627 | 0.0 | 16.66 +Modify | 0.0015486 | 0.0015486 | 0.0015486 | 0.0 | 79.07 +Other | | 6.514e-05 | | | 3.33 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 index edebd7096c..de7655776f 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 3 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.2937187e-06 1.8407787e-06 0.00023702765 99 7.4250201e-06 1.8736806e-06 0.00023685186 100 7.5569619e-06 1.9067398e-06 0.00023667607 -Loop time of 0.00939597 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00197094 on 1 procs for 100 steps with 3 atoms -Performance: 459771778.655 fs/day, 0.000 hours/fs, 10642.865 timesteps/s, 31.929 katom-step/s -25.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2191851993.165 fs/day, 0.000 hours/fs, 50737.315 timesteps/s, 152.212 katom-step/s +37.5% 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 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.404e-06 | 8.404e-06 | 8.404e-06 | 0.0 | 0.09 -Comm | 8.6872e-05 | 8.6872e-05 | 8.6872e-05 | 0.0 | 0.92 -Output | 0.0071309 | 0.0071309 | 0.0071309 | 0.0 | 75.89 -Modify | 0.0020085 | 0.0020085 | 0.0020085 | 0.0 | 21.38 -Other | | 0.0001612 | | | 1.72 +Neigh | 1.652e-06 | 1.652e-06 | 1.652e-06 | 0.0 | 0.08 +Comm | 1.7965e-05 | 1.7965e-05 | 1.7965e-05 | 0.0 | 0.91 +Output | 0.00036011 | 0.00036011 | 0.00036011 | 0.0 | 18.27 +Modify | 0.0015231 | 0.0015231 | 0.0015231 | 0.0 | 77.28 +Other | | 6.806e-05 | | | 3.45 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/Norm_randXY_8x8x32.data b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data index d239bb6ca0..cc3dc7998c 100644 --- a/examples/SPIN/read_restart/Norm_randXY_8x8x32.data +++ b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data @@ -1,8207 +1,2066 @@ -LAMMPS data file via write_data, version 4 May 2017, timestep = 0 +LAMMPS data file via write_data, version 4 Feb 2025, timestep = 0, units = metal -8192 atoms +1024 atoms 1 atom types -0.0000000000000000e+00 2.8320000000000000e+01 xlo xhi -0.0000000000000000e+00 2.8320000000000000e+01 ylo yhi -0.0000000000000000e+00 1.1328000000000000e+02 zlo zhi +0 15 xlo xhi +0 28.32 ylo yhi +0 13.68 zlo zhi Masses -1 58.93 +1 58.9332 Atoms # spin -1 1 1.72 0.0 0.0 0.0 0.52887 -0.848703 1.0 -2 1 1.72 1.77 1.77 0.0 -0.745115 -0.666936 1.0 -3 1 1.72 1.77 0.0 1.77 -0.989437 -0.144964 1.0 -4 1 1.72 0.0 1.77 1.77 0.999926 -0.0121449 1.0 -5 1 1.72 3.54 0.0 0.0 0.377063 -0.926188 1.0 -6 1 1.72 5.31 1.77 0.0 0.412944 0.910756 1.0 -7 1 1.72 5.31 0.0 1.77 -0.999979 0.00650985 1.0 -8 1 1.72 3.54 1.77 1.77 0.535453 -0.844565 1.0 -9 1 1.72 7.0799999 0.0 0.0 -0.986135 0.165942 1.0 -10 1 1.72 8.8500004 1.77 0.0 -0.37352 -0.927622 1.0 -11 1 1.72 8.8500004 0.0 1.77 -0.926878 0.375363 1.0 -12 1 1.72 7.0799999 1.77 1.77 -0.690063 -0.72375 1.0 -13 1 1.72 10.6199999 0.0 0.0 -0.7204 -0.693559 1.0 -14 1 1.72 12.3900004 1.77 0.0 -0.832046 -0.554707 1.0 -15 1 1.72 12.3900004 0.0 1.77 0.23719 0.971463 1.0 -16 1 1.72 10.6199999 1.77 1.77 0.456617 -0.889663 1.0 -17 1 1.72 14.1599999 0.0 0.0 -0.661715 0.749755 1.0 -18 1 1.72 15.9300004 1.77 0.0 -0.847309 -0.531099 1.0 -19 1 1.72 15.9300004 0.0 1.77 -0.956536 0.291614 1.0 -20 1 1.72 14.1599999 1.77 1.77 -0.770778 -0.637104 1.0 -21 1 1.72 17.7000008 0.0 0.0 -0.896558 -0.442927 1.0 -22 1 1.72 19.4699993 1.77 0.0 0.557673 0.830061 1.0 -23 1 1.72 19.4699993 0.0 1.77 0.983224 0.182403 1.0 -24 1 1.72 17.7000008 1.77 1.77 -0.939201 0.343368 1.0 -25 1 1.72 21.2399998 0.0 0.0 0.894393 0.447281 1.0 -26 1 1.72 23.0100002 1.77 0.0 0.484661 0.874702 1.0 -27 1 1.72 23.0100002 0.0 1.77 0.525609 -0.850726 1.0 -28 1 1.72 21.2399998 1.77 1.77 0.551899 0.833911 1.0 -29 1 1.72 24.7800007 0.0 0.0 -0.307979 0.951393 1.0 -30 1 1.72 26.5499993 1.77 0.0 -0.993353 -0.115107 1.0 -31 1 1.72 26.5499993 0.0 1.77 0.786777 -0.617237 1.0 -32 1 1.72 24.7800007 1.77 1.77 -0.646691 0.762752 1.0 -33 1 1.72 0.0 3.54 0.0 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0 +1020 0 0 0 +1021 0 0 0 +1022 0 0 0 +1023 0 0 0 +1024 0 0 0 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index b2b55a9fcb..0875ad0f9d 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,45 +1,46 @@ -units metal -dimension 3 -boundary p p p +units metal +dimension 3 +boundary p p p -atom_style spin +atom_style spin # necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data +atom_modify map array +read_data Norm_randXY_8x8x32.data +replicate 1 1 2 -mass 1 58.93 +mass 1 58.93 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving -timestep 0.0001 +fix 3 all nve/spin lattice moving +timestep 0.0001 # define outputs and computes -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 985da65eb4..72ed6b1b09 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,49 +1,49 @@ # start a spin-lattice simulation from a data file -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -read_restart restart_hcp_cobalt.equil +read_restart restart_hcp_cobalt.equil # setting mass, mag. moments, and interactions -mass 1 58.93 +mass 1 58.93 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving -timestep 0.0001 +fix 3 all nve/spin lattice moving +timestep 0.0001 # define outputs -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 100 +run 100 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 19ab8e6b30..d0e8f79e1b 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -1,54 +1,54 @@ # fcc cobalt in a 3d periodic box -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice hcp 2.5071 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice hcp 2.5071 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for cobalt -mass 1 58.93 +mass 1 58.93 -set group all spin/random 31 1.72 +set group all spin/atom/random 31 1.72 -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice frozen -timestep 0.0001 +fix 3 all nve/spin lattice frozen +timestep 0.0001 # compute and output options -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -write_restart restart_hcp_cobalt.equil +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 +write_restart restart_hcp_cobalt.equil diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 new file mode 100644 index 0000000000..8edfd17527 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data +Reading data file ... + orthogonal box = (0 0 0) to (15 28.32 13.68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1024 atoms + reading velocities ... + 1024 velocities + read_data CPU = 0.004 seconds +replicate 1 1 2 +Replication is creating a 1x1x2 = 2 times larger system... + orthogonal box = (0 0 0) to (15 28.32 27.36) + 1 by 1 by 1 MPI processor grid + 2048 atoms + replicate CPU = 0.001 seconds + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs and computes + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 5 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.082 | 9.082 | 9.082 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.99566943155533 116726.359107918 -852.392312873949 34.9207785637842 0 116726.359107918 + 20 0.002 0.995669416541629 70905.5692189811 -849.222504107045 34.647400481739 172820.122486868 116632.998844426 + 40 0.004 0.995669401356638 71221.2391274615 -848.368415908416 34.9759984641547 171555.103338675 116613.950357609 + 60 0.006 0.995669394598344 69647.7523345612 -845.585158124559 36.100016238044 177502.681559427 116614.166097826 + 80 0.008 0.995669395756676 107415.560454437 -846.200871523815 37.9775024824566 35031.4099604677 116684.714477685 + 100 0.01 0.995669403283478 63849.6798250643 -836.341677782106 39.680777051272 199492.565587335 116634.518317396 +Loop time of 2.97847 on 1 procs for 100 steps with 2048 atoms + +Performance: 0.290 ns/day, 82.735 hours/ns, 33.574 timesteps/s, 68.760 katom-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 | 1.0361 | 1.0361 | 1.0361 | 0.0 | 34.79 +Neigh | 0.78559 | 0.78559 | 0.78559 | 0.0 | 26.38 +Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 0.45 +Output | 0.00026908 | 0.00026908 | 0.00026908 | 0.0 | 0.01 +Modify | 1.1415 | 1.1415 | 1.1415 | 0.0 | 38.33 +Other | | 0.001761 | | | 0.06 + +Nlocal: 2048 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7952 ave 7952 max 7952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 314944 ave 314944 max 314944 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 629888 ave 629888 max 629888 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 629888 +Ave neighs/atom = 307.5625 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 new file mode 100644 index 0000000000..9945bc79fd --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data +Reading data file ... + orthogonal box = (0 0 0) to (15 28.32 13.68) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1024 atoms + reading velocities ... + 1024 velocities + read_data CPU = 0.004 seconds +replicate 1 1 2 +Replication is creating a 1x1x2 = 2 times larger system... + orthogonal box = (0 0 0) to (15 28.32 27.36) + 1 by 2 by 2 MPI processor grid + 2048 atoms + replicate CPU = 0.002 seconds + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs and computes + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 5 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.995669431555328 116726.359107923 -852.39231287395 34.9207785637843 0 116726.359107923 + 20 0.002 0.995669419512638 70905.5692199804 -849.222502855646 34.6474282239503 172820.122483292 116632.998844479 + 40 0.004 0.995669419108591 71221.2391285209 -848.368412494784 34.97611050919 171555.103335676 116613.950357875 + 60 0.006 0.99566940895435 69647.7523345112 -845.585157291247 36.1001312564486 177502.681560664 116614.166098104 + 80 0.008 0.995669417344697 107415.560454912 -846.200874451992 37.9776090859263 35031.4099596403 116684.714477941 + 100 0.01 0.995669427709463 63849.6798245944 -836.341678212079 39.6809090980074 199492.565591024 116634.518317902 +Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms + +Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.31016 | 0.31287 | 0.31496 | 0.3 | 31.56 +Neigh | 0.21999 | 0.22957 | 0.23793 | 1.7 | 23.15 +Comm | 0.015231 | 0.025975 | 0.036137 | 6.0 | 2.62 +Output | 0.00012037 | 0.00014855 | 0.0001849 | 0.0 | 0.01 +Modify | 0.4213 | 0.42166 | 0.42201 | 0.0 | 42.53 +Other | | 0.001272 | | | 0.13 + +Nlocal: 512 ave 521 max 503 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4112 ave 4121 max 4103 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 78736 ave 80265 max 77207 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 157472 ave 160276 max 154668 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 629888 +Ave neighs/atom = 307.5625 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 new file mode 100644 index 0000000000..9ca8ef3521 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 @@ -0,0 +1,135 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil +Reading restart file ... + restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025 + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 1 by 1 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + read_restart CPU = 0.000 seconds + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.255 | 5.255 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0.1 0.0932563992120983 -2200.23506043127 -5.23510819573568 2608.1272233749 0 -2200.23506043127 + 1020 0.102 0.0932564226983496 -2200.24431693921 -5.24438874766875 2636.89284253705 0.143502110493468 -2200.23506093651 + 1040 0.104 0.0932564330551733 -2200.27026761331 -5.27068764778909 2646.09012775508 0.545814389665464 -2200.23506214178 + 1060 0.106 0.0932564065525508 -2200.30841491752 -5.31025431862422 2627.26990645217 1.13721564075693 -2200.23506358487 + 1080 0.108 0.0932563850278094 -2200.35339675793 -5.35874497582981 2585.24230543411 1.83458183455181 -2200.23506473927 + 1100 0.11 0.0932563977118321 -2200.40087596139 -5.41289411193204 2540.00857034711 2.5706738278606 -2200.23506541119 +Loop time of 0.473574 on 1 procs for 100 steps with 500 atoms + +Performance: 1.824 ns/day, 13.155 hours/ns, 211.160 timesteps/s, 105.580 katom-step/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12025 | 0.12025 | 0.12025 | 0.0 | 25.39 +Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 31.49 +Comm | 0.0047587 | 0.0047587 | 0.0047587 | 0.0 | 1.00 +Output | 0.07234 | 0.07234 | 0.07234 | 0.0 | 15.28 +Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 26.70 +Other | | 0.0006494 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2534 ave 2534 max 2534 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 36500 ave 36500 max 36500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 73000 ave 73000 max 73000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 new file mode 100644 index 0000000000..2fe8f44691 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil +Reading restart file ... + restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025 +WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:628) + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 2 by 2 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + read_restart CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 5.188 | 5.188 | 5.188 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0.1 0.0932563992120983 -2200.23506043087 -5.23510819573568 2608.1272233749 0 -2200.23506043087 + 1020 0.102 0.0932564663999882 -2200.24431693996 -5.24438874845296 2636.89226887198 0.14350212264756 -2200.23506093648 + 1040 0.104 0.0932565837400281 -2200.27026761822 -5.27068765273516 2646.08966888271 0.545814465748645 -2200.23506214179 + 1060 0.106 0.0932567073488227 -2200.30841492456 -5.31025432590717 2627.27001685206 1.13721574991944 -2200.23506358486 + 1080 0.108 0.0932567401022577 -2200.35339675946 -5.35874497805351 2585.24242001276 1.83458185842719 -2200.23506473925 + 1100 0.11 0.0932566884738387 -2200.4008759633 -5.41289411525345 2540.00813568378 2.57067385759474 -2200.23506541119 +Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms + +Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033968 | 0.034363 | 0.035109 | 0.2 | 19.04 +Neigh | 0.035043 | 0.03728 | 0.040013 | 0.9 | 20.66 +Comm | 0.0049574 | 0.0073867 | 0.0089549 | 1.7 | 4.09 +Output | 0.021087 | 0.023594 | 0.026417 | 1.3 | 13.07 +Modify | 0.074785 | 0.07749 | 0.079892 | 0.7 | 42.94 +Other | | 0.0003627 | | | 0.20 + +Nlocal: 125 ave 136 max 117 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 1387 ave 1395 max 1376 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 9125 ave 9972 max 8559 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +FullNghs: 18250 ave 19856 max 17082 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 new file mode 100644 index 0000000000..b1dc9fbba6 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + create_atoms CPU = 0.000 seconds + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/atom/random 31 1.72 +Setting atom values ... + 500 settings made for spin/atom/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice frozen +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.78 | 4.78 | 4.78 Mbytes + Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.077627966 0.36694275 0.36694275 0 0.36694275 + 200 0.02 0.076678387 -0.20241504 -0.20241504 0 -0.20241504 + 300 0.03 0.079174207 -0.67593525 -0.67593525 0 -0.67593525 + 400 0.04 0.085031074 -1.5172826 -1.5172826 0 -1.5172826 + 500 0.05 0.087026279 -2.042653 -2.042653 0 -2.042653 + 600 0.06 0.087064628 -2.6297295 -2.6297295 0 -2.6297295 + 700 0.07 0.089787949 -3.3144767 -3.3144767 0 -3.3144767 + 800 0.08 0.091698615 -4.028707 -4.028707 0 -4.028707 + 900 0.09 0.090031988 -4.6007241 -4.6007241 0 -4.6007241 + 1000 0.1 0.093256399 -5.2351082 -5.2351082 0 -5.2351082 +Loop time of 0.710555 on 1 procs for 1000 steps with 500 atoms + +Performance: 12.160 ns/day, 1.974 hours/ns, 1407.350 timesteps/s, 703.675 katom-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 | 0.12852 | 0.12852 | 0.12852 | 0.0 | 18.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 1.74 +Output | 0.00014522 | 0.00014522 | 0.00014522 | 0.0 | 0.02 +Modify | 0.56835 | 0.56835 | 0.56835 | 0.0 | 79.99 +Other | | 0.001145 | | | 0.16 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1221 ave 1221 max 1221 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 10000 ave 10000 max 10000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil +System init for write_restart ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 new file mode 100644 index 0000000000..1d5c10bc67 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + create_atoms CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/atom/random 31 1.72 +Setting atom values ... + 500 settings made for spin/atom/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice frozen +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.732 | 4.732 | 4.733 Mbytes + Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.078299852 0.44131103 0.44131103 0 0.44131103 + 200 0.02 0.081260369 -0.2174146 -0.2174146 0 -0.2174146 + 300 0.03 0.081195064 -0.87039697 -0.87039697 0 -0.87039697 + 400 0.04 0.087298284 -1.7069593 -1.7069593 0 -1.7069593 + 500 0.05 0.087663192 -2.1882865 -2.1882865 0 -2.1882865 + 600 0.06 0.091713114 -2.926766 -2.926766 0 -2.926766 + 700 0.07 0.093779218 -3.3532704 -3.3532704 0 -3.3532704 + 800 0.08 0.097960251 -3.9343481 -3.9343481 0 -3.9343481 + 900 0.09 0.10193598 -4.7944099 -4.7944099 0 -4.7944099 + 1000 0.1 0.10832963 -5.3823924 -5.3823924 0 -5.3823924 +Loop time of 0.40066 on 4 procs for 1000 steps with 500 atoms + +Performance: 21.564 ns/day, 1.113 hours/ns, 2495.885 timesteps/s, 1.248 Matom-step/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032435 | 0.033013 | 0.033957 | 0.3 | 8.24 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016106 | 0.016898 | 0.017915 | 0.5 | 4.22 +Output | 0.00012331 | 0.00013523 | 0.00016852 | 0.0 | 0.03 +Modify | 0.34913 | 0.34974 | 0.35017 | 0.1 | 87.29 +Other | | 0.0008755 | | | 0.22 + +Nlocal: 125 ave 125 max 125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 597.5 ave 600 max 595 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2500 ave 2500 max 2500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil +System init for write_restart ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 deleted file mode 100644 index 4a744700f9..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data - orthogonal box = (0 0 0) to (28.32 28.32 113.28) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 8192 atoms - read_data CPU = 0.022048 secs - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs and computes - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 8 8 31 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918 - 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577 - 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299 - 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712 - 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233 - 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644 -Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms - -Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/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 | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20 -Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28 -Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39 -Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93 -Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10 -Other | | 0.01477 | | | 0.10 - -Nlocal: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14621 ave 14621 max 14621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 573440 ave 573440 max 573440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1146880 -Ave neighs/atom = 140 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:14 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 deleted file mode 100644 index 6ce648abf3..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data - orthogonal box = (0 0 0) to (28.32 28.32 113.28) - 1 by 1 by 4 MPI processor grid - reading atoms ... - 8192 atoms - read_data CPU = 0.013634 secs - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs and computes - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 8 8 31 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997 - 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582 - 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308 - 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071 - 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226 - 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646 -Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms - -Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33 -Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78 -Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03 -Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11 -Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64 -Other | | 0.005046 | | | 0.12 - -Nlocal: 2048 ave 2061 max 2035 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 5765 ave 5778 max 5752 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 143360 ave 144262 max 142469 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -FullNghs: 286720 ave 288540 max 284900 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 1146880 -Ave neighs/atom = 140 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 deleted file mode 100644 index 652f7da474..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 +++ /dev/null @@ -1,116 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# start a spin-lattice simulation from a data file -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736) - restoring atom style spin from restart - orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid - restoring pair style spin/exchange from restart - 500 atoms - read_restart CPU = 0.00179696 secs - -# setting mass, mag. moments, and interactions - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 4 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222 - 1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643 - 1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532 - 1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526 - 1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902 - 1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649 -Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms - -Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33 -Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40 -Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75 -Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84 -Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56 -Other | | 0.001178 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2534 ave 2534 max 2534 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 36500 ave 36500 max 36500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 73000 ave 73000 max 73000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 73000 -Ave neighs/atom = 146 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 deleted file mode 100644 index c22c672f6b..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# start a spin-lattice simulation from a data file -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -read_restart restart_hcp_cobalt.equil - restoring atom style spin from restart - orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid - restoring pair style spin/exchange from restart - 500 atoms - read_restart CPU = 0.00173593 secs - -# setting mass, mag. moments, and interactions - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 4 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182 - 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644 - 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532 - 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526 - 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902 - 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649 -Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms - -Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93 -Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02 -Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40 -Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07 -Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49 -Other | | 0.0003826 | | | 0.09 - -Nlocal: 125 ave 127 max 122 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 1387 ave 1390 max 1385 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 9125 ave 9272 max 8945 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 18250 ave 18542 max 17812 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 73000 -Ave neighs/atom = 146 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 deleted file mode 100644 index 8ad14c55c0..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# fcc cobalt in a 3d periodic box - -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000952005 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random - -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 - -fix 3 all nve/spin lattice frozen -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 7 11 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes -Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 - 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917 - 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315 - 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514 - 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851 - 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628 - 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745 - 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538 - 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043 - 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601 - 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261 -Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60 -Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94 -Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70 -Other | | 0.00367 | | | 0.11 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1221 ave 1221 max 1221 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 10000 ave 10000 max 10000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10000 -Ave neighs/atom = 20 -Neighbor list builds = 0 -Dangerous builds = 0 -write_restart restart_hcp_cobalt.equil - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 deleted file mode 100644 index c0c1ec130c..0000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# fcc cobalt in a 3d periodic box - -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000663042 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random - -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 - -fix 3 all nve/spin lattice frozen -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 7 11 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes -Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 - 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792 - 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361 - 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046 - 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519 - 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045 - 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461 - 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314 - 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284 - 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004 - 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599 -Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms - -Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/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 | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49 -Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73 -Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67 -Other | | 0.001558 | | | 0.09 - -Nlocal: 125 ave 125 max 125 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 597.5 ave 600 max 595 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2500 ave 2500 max 2500 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10000 -Ave neighs/atom = 20 -Neighbor list builds = 0 -Dangerous builds = 0 -write_restart restart_hcp_cobalt.equil - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/restart_hcp_cobalt.equil b/examples/SPIN/read_restart/restart_hcp_cobalt.equil index d7f92285db..8caa9da7dd 100644 Binary files a/examples/SPIN/read_restart/restart_hcp_cobalt.equil and b/examples/SPIN/read_restart/restart_hcp_cobalt.equil differ diff --git a/src/.gitignore b/src/.gitignore index 910a584354..a2f7da0400 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1661,10 +1661,14 @@ /fix_pimd.h /fix_pimd_langevin.cpp /fix_pimd_langevin.h +/fix_pimd_langevin_bosonic.cpp +/fix_pimd_langevin_bosonic.h /fix_alchemy.cpp /fix_alchemy.h /fix_pimd_nvt.cpp /fix_pimd_nvt.h +/fix_pimd_nvt_bosonic.cpp +/fix_pimd_nvt_bosonic.h /fix_qbmsst.cpp /fix_qbmsst.h /fix_qtb.cpp diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp index f814f4109a..9e2decd5c9 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp @@ -82,6 +82,7 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) : wd_section = 1; respa_level_support = 1; ilevel_respa = 0; + stores_ids = 1; MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp index 352e559d6b..e341771b15 100644 --- a/src/AMOEBA/fix_amoeba_pitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp @@ -62,6 +62,7 @@ FixAmoebaPiTorsion::FixAmoebaPiTorsion(LAMMPS *lmp, int narg, char **arg) : wd_section = 1; respa_level_support = 1; ilevel_respa = 0; + stores_ids = 1; MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); diff --git a/src/BPM/bond_bpm_spring_plastic.cpp b/src/BPM/bond_bpm_spring_plastic.cpp index 35fd8e4691..35df659992 100644 --- a/src/BPM/bond_bpm_spring_plastic.cpp +++ b/src/BPM/bond_bpm_spring_plastic.cpp @@ -430,7 +430,7 @@ double BondBPMSpringPlastic::single(int type, double rsq, int i, int j, double & { if (type <= 0) return 0.0; - double r0, ep; + double r0 = 0.0, ep = 0.0; for (int n = 0; n < atom->num_bond[i]; n++) { if (atom->bond_atom[i][n] == atom->tag[j]) { r0 = fix_bond_history->get_atom_value(i, n, 0); @@ -471,7 +471,7 @@ double BondBPMSpringPlastic::single(int type, double rsq, int i, int j, double & // set single_extra quantities svector[0] = r0; - svector[0] = (1.0 + ep) * r0; + svector[1] = (1.0 + ep) * r0; return 0.0; } diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp index 7c66c1fe50..4dcab3e322 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp @@ -1117,6 +1117,11 @@ void ComputeStressMop::compute_dihedrals() df[1] = sgn * (f1[1] + f3[1]); df[2] = sgn * (f1[2] + f3[2]); } + + // no if matches + else { + df[0] = df[1] = df[2] = 0.0; + } local_contribution[0] += df[0] / area * nktv2p; local_contribution[1] += df[1] / area * nktv2p; local_contribution[2] += df[2] / area * nktv2p; diff --git a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp index 72ad76eccd..f15af121a2 100644 --- a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp +++ b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp @@ -60,6 +60,7 @@ FixSMD_TLSPH_ReferenceConfiguration::FixSMD_TLSPH_ReferenceConfiguration(LAMMPS if (atom->map_style == Atom::MAP_NONE) error->all(FLERR, "Pair tlsph with partner list requires an atom map, see atom_modify"); + stores_ids = 1; maxpartner = 1; npartner = nullptr; partner = nullptr; diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 29fa8e4072..a3b0bee9c8 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -87,6 +87,7 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) : respa_level_support = 1; ilevel_respa = 0; eflag_caller = 1; + stores_ids = 1; // allocate memory for CMAP data diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 3d965b7280..6adfc96f3f 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -52,6 +52,7 @@ FixPeriNeigh::FixPeriNeigh(LAMMPS *lmp,int narg, char **arg) : restart_global = 1; restart_peratom = 1; first = 1; + stores_ids = 1; // perform initial allocation of atom-based arrays // register with atom class diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 22866fc363..427cf837b1 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -23,6 +23,7 @@ #include "fix_qtpie_reaxff.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -52,6 +53,19 @@ static constexpr double CONV_TO_EV = 14.4; static constexpr double QSUMSMALL = 0.00001; static constexpr double ANGSTROM_TO_BOHRRADIUS = 1.8897261259; +static const char cite_fix_qtpie_reax[] = + "fix qtpie/reaxff command: \n\n" + "@Article{Kritikos20,\n" + " author = {E. Kritikos and A. Giusti},\n" + " title = {Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution},\n" + " journal = {The Journal of Physical Chemistry A},\n" + " volume = {124},\n" + " number = {51},\n" + " pages = {10705--10716},\n" + " year = {2020},\n" + " publisher = {ACS Publications}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ FixQtpieReaxFF::FixQtpieReaxFF(LAMMPS *lmp, int narg, char **arg) : @@ -165,6 +179,8 @@ FixQtpieReaxFF::~FixQtpieReaxFF() void FixQtpieReaxFF::post_constructor() { + if (lmp->citeme) lmp->citeme->add(cite_fix_qtpie_reax); + grow_arrays(atom->nmax); for (int i = 0; i < atom->nmax; i++) for (int j = 0; j < nprev; ++j) diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp index 7dfa2ee1cb..64f860e7b9 100644 --- a/src/REAXFF/reaxff_ffield.cpp +++ b/src/REAXFF/reaxff_ffield.cpp @@ -234,6 +234,12 @@ namespace ReaxFF { if (lgflag) { values = reader.next_values(0); ++lineno; + + // if line does not start with a floating point number, i.e. is the start + // of the data for the next element, the file does not support lgflag != 0 + if (!values.matches("^\\s*\\f+\\s*")) + THROW_ERROR("ReaxFF potential file is not compatible with 'lgvdw yes'"); + CHECK_COLUMNS(2); sbp[i].lgcij = values.next_double(); sbp[i].lgre = values.next_double(); diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index 711ce4989c..6a18b48376 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -113,7 +113,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : int seed = -1; - if (domain->dimension != 3) error->universe_all(FLERR, "Fix pimd/langevin requires a 3d system"); + if (domain->dimension != 3) + error->universe_all(FLERR, fmt::format("Fix {} requires a 3d system", style)); for (int i = 0; i < 6; i++) { p_flag[i] = 0; @@ -127,7 +128,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[i + 1], "pimd") == 0) method = PIMD; else - error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Unknown method parameter for fix {}", style)); } else if (strcmp(arg[i], "integrator") == 0) { if (strcmp(arg[i + 1], "obabo") == 0) integrator = OBABO; @@ -135,8 +136,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : integrator = BAOAB; else error->universe_all(FLERR, - "Unknown integrator parameter for fix pimd/langevin. Only obabo and " - "baoab integrators are supported!"); + fmt::format("Unknown integrator parameter for fix {}. Only obabo and " + "baoab integrators are supported!", + style)); } else if (strcmp(arg[i], "ensemble") == 0) { if (strcmp(arg[i + 1], "nve") == 0) { ensemble = NVE; @@ -156,15 +158,16 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : pstat_flag = 1; } else error->universe_all(FLERR, - "Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, " - "and npt ensembles are supported!"); + fmt::format("Unknown ensemble parameter for fix {}. Only nve, nvt, " + "nph, and npt ensembles are supported!", + style)); } else if (strcmp(arg[i], "fmass") == 0) { fmass = utils::numeric(FLERR, arg[i + 1], false, lmp); if (fmass < 0.0 || fmass > np) - error->universe_all(FLERR, "Invalid fmass value for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Invalid fmass value for fix {}", style)); } else if (strcmp(arg[i], "sp") == 0) { sp = utils::numeric(FLERR, arg[i + 1], false, lmp); - if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd/langevin"); + if (sp < 0.0) error->universe_all(FLERR, fmt::format("Invalid sp value for fix {}", style)); } else if (strcmp(arg[i], "fmmode") == 0) { if (strcmp(arg[i + 1], "physical") == 0) fmmode = PHYSICAL; @@ -172,8 +175,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : fmmode = NORMAL; else error->universe_all(FLERR, - "Unknown fictitious mass mode for fix pimd/langevin. Only physical " - "mass and normal mode mass are supported!"); + fmt::format("Unknown fictitious mass mode for fix {}. Only physical " + "mass and normal mode mass are supported!", + style)); } else if (strcmp(arg[i], "scale") == 0) { if (method == PIMD) error->universe_all( @@ -182,10 +186,11 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : "scale parameter if you do want to use method pimd."); pilescale = utils::numeric(FLERR, arg[i + 1], false, lmp); if (pilescale < 0.0) - error->universe_all(FLERR, "Invalid PILE_L scale value for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Invalid PILE_L scale value for fix {}", style)); } else if (strcmp(arg[i], "temp") == 0) { temp = utils::numeric(FLERR, arg[i + 1], false, lmp); - if (temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd/langevin"); + if (temp < 0.0) + error->universe_all(FLERR, fmt::format("Invalid temp value for fix {}", style)); } else if (strcmp(arg[i], "lj") == 0) { lj_epsilon = utils::numeric(FLERR, arg[i + 1], false, lmp); lj_sigma = utils::numeric(FLERR, arg[i + 2], false, lmp); @@ -207,7 +212,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[i + 1], "BZP") == 0) { barostat = BZP; } else - error->universe_all(FLERR, "Unknown barostat parameter for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Unknown barostat parameter for fix {}", style)); } else if (strcmp(arg[i], "iso") == 0) { pstyle = ISO; p_flag[0] = p_flag[1] = p_flag[2] = 1; @@ -237,7 +242,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : pdim++; } else if (strcmp(arg[i], "taup") == 0) { tau_p = utils::numeric(FLERR, arg[i + 1], false, lmp); - if (tau_p <= 0.0) error->universe_all(FLERR, "Invalid tau_p value for fix pimd/langevin"); + if (tau_p <= 0.0) + error->universe_all(FLERR, fmt::format("Invalid tau_p value for fix {}", style)); } else if (strcmp(arg[i], "fixcom") == 0) { if (strcmp(arg[i + 1], "yes") == 0) removecomflag = 1; @@ -403,6 +409,7 @@ FixPIMDLangevin::~FixPIMDLangevin() memory->destroy(tagsend); memory->destroy(tagrecv); memory->destroy(bufbeads); + if (rootworld != MPI_COMM_NULL) MPI_Comm_free(&rootworld); } /* ---------------------------------------------------------------------- */ @@ -422,10 +429,10 @@ int FixPIMDLangevin::setmask() void FixPIMDLangevin::init() { if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR, "Fix pimd/langevin requires an atom map, see atom_modify"); + error->all(FLERR, fmt::format("Fix {} requires an atom map, see atom_modify", style)); if (universe->me == 0 && universe->uscreen) - fprintf(universe->uscreen, "Fix pimd/langevin: initializing Path-Integral ...\n"); + utils::print(universe->uscreen, "Fix {}: initializing Path-Integral ...\n", style); // prepare the constants @@ -448,8 +455,8 @@ void FixPIMDLangevin::init() fbond = _fbond * force->mvv2e; if ((universe->me == 0) && (universe->uscreen)) - fprintf(universe->uscreen, - "Fix pimd/langevin: -P/(beta^2 * hbar^2) = %20.7lE (kcal/mol/A^2)\n\n", fbond); + utils::print(universe->uscreen, "Fix {}: -P/(beta^2 * hbar^2) = {:20.7e} (kcal/mol/A^2)\n\n", + style, fbond); if (integrator == OBABO) { dtf = 0.5 * update->dt * force->ftm2v; @@ -462,7 +469,7 @@ void FixPIMDLangevin::init() dtv2 = dtv * dtv; dtv3 = THIRD * dtv2 * dtv * force->ftm2v; } else { - error->universe_all(FLERR, "Unknown integrator parameter for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Unknown integrator parameter for fix {}", style)); } comm_init(); @@ -518,11 +525,15 @@ void FixPIMDLangevin::setup(int vflag) nmpimd_transform(bufbeads, x, M_x2xp[universe->iworld]); } else if (method == PIMD) { prepare_coordinates(); - spring_force(); + if (cmode == SINGLE_PROC) + spring_force(); + else if (cmode == MULTI_PROC) + error->universe_all(FLERR, "Method pimd only supports a single processor per bead"); } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } collect_xc(); compute_spring_energy(); @@ -584,7 +595,8 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/) } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } } else if (integrator == BAOAB) { if (pstat_flag) { @@ -606,7 +618,8 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/) } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } if (tstat_flag) { o_step(); @@ -621,12 +634,14 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/) } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } } else { error->universe_all(FLERR, - "Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab " - "integrators are supported!"); + fmt::format("Unknown integrator parameter for fix {}. Only obabo and baoab " + "integrators are supported!", + style)); } collect_xc(); @@ -668,7 +683,7 @@ void FixPIMDLangevin::final_integrate() } else if (integrator == BAOAB) { } else { - error->universe_all(FLERR, "Unknown integrator parameter for fix pimd/langevin"); + error->universe_all(FLERR, fmt::format("Unknown integrator parameter for fix {}", style)); } } @@ -1042,8 +1057,9 @@ void FixPIMDLangevin::langevin_init() c1 = exp(-gamma * update->dt); else error->universe_all(FLERR, - "Unknown integrator parameter for fix pimd/langevin. Only obabo and " - "baoab integrators are supported!"); + fmt::format("Unknown integrator parameter for fix {}. Only obabo and baoab " + "integrators are supported!", + style)); c2 = sqrt(1.0 - c1 * c1); // note that c1 and c2 here only works for the centroid mode. @@ -1065,8 +1081,9 @@ void FixPIMDLangevin::langevin_init() c1_k[i] = exp(-1.0 * update->dt / tau_k[i]); else error->universe_all(FLERR, - "Unknown integrator parameter for fix pimd/langevin. Only obabo and " - "baoab integrators are supported!"); + fmt::format("Unknown integrator parameter for fix {}. Only obabo and " + "baoab integrators are supported!", + style)); c2_k[i] = sqrt(1.0 - c1_k[i] * c1_k[i]); } for (int i = 0; i < np; i++) { @@ -1417,7 +1434,9 @@ void FixPIMDLangevin::remove_com_motion() } } } else { - error->all(FLERR, "Unknown method for fix pimd/langevin. Only nmpimd and pimd are supported!"); + error->all( + FLERR, + fmt::format("Unknown method for fix {}. Only nmpimd and pimd are supported!", style)); } } @@ -1548,7 +1567,8 @@ void FixPIMDLangevin::compute_spring_energy() } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } } @@ -1612,7 +1632,8 @@ void FixPIMDLangevin::compute_p_cv() } else { error->universe_all( FLERR, - "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!"); + fmt::format("Unknown method parameter for fix {}. Only nmpimd and pimd are supported!", + style)); } } diff --git a/src/REPLICA/fix_pimd_langevin_bosonic.cpp b/src/REPLICA/fix_pimd_langevin_bosonic.cpp index 140dd1afc5..77ac05636d 100644 --- a/src/REPLICA/fix_pimd_langevin_bosonic.cpp +++ b/src/REPLICA/fix_pimd_langevin_bosonic.cpp @@ -86,10 +86,12 @@ FixPIMDBLangevin::FixPIMDBLangevin(LAMMPS *lmp, int narg, char **arg) : } method = PIMD; - size_vector = 6; - memory->create(f_tag_order, nbosons, 3, "FixPIMDBLangevin:f_tag_order"); + + if (cmode != SINGLE_PROC) + error->universe_all(FLERR, + fmt::format("Fix {} only supports a single processor per bead", style)); } /* ---------------------------------------------------------------------- */ @@ -98,7 +100,7 @@ FixPIMDBLangevin::~FixPIMDBLangevin() { memory->destroy(f_tag_order); for (int i = 0; i < filtered_narg; ++i) delete[] filtered_args[i]; - memory->destroy(filtered_args); + delete[] filtered_args; delete bosonic_exchange; } diff --git a/src/REPLICA/fix_pimd_nvt.cpp b/src/REPLICA/fix_pimd_nvt.cpp index 09c2258c17..d11bc34337 100644 --- a/src/REPLICA/fix_pimd_nvt.cpp +++ b/src/REPLICA/fix_pimd_nvt.cpp @@ -89,26 +89,28 @@ FixPIMDNVT::FixPIMDNVT(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) method = CMD; else error->universe_all( - FLERR, fmt::format("Unknown method parameter {} for fix pimd/nvt", arg[i + 1])); + FLERR, fmt::format("Unknown method parameter {} for fix {}", arg[i + 1], style)); } else if (strcmp(arg[i], "fmass") == 0) { fmass = utils::numeric(FLERR, arg[i + 1], false, lmp); if ((fmass < 0.0) || (fmass > np)) - error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix pimd/nvt", fmass)); + error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix {}", fmass, style)); } else if (strcmp(arg[i], "sp") == 0) { sp = utils::numeric(FLERR, arg[i + 1], false, lmp); - if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd/nvt"); + if (sp < 0.0) error->universe_all(FLERR, fmt::format("Invalid sp value for fix {}", style)); } else if (strcmp(arg[i], "temp") == 0) { nhc_temp = utils::numeric(FLERR, arg[i + 1], false, lmp); - if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd/nvt"); + if (nhc_temp < 0.0) + error->universe_all(FLERR, fmt::format("Invalid temp value for fix {}", style)); } else if (strcmp(arg[i], "nhc") == 0) { nhc_nchain = utils::inumeric(FLERR, arg[i + 1], false, lmp); - if (nhc_nchain < 2) error->universe_all(FLERR, "Invalid nhc value for fix pimd/nvt"); + if (nhc_nchain < 2) + error->universe_all(FLERR, fmt::format("Invalid nhc value for fix {}", style)); } else - error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix pimd/nvt", arg[i])); + error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix {}", arg[i], style)); } if (strcmp(update->unit_style, "lj") == 0) - error->all(FLERR, "Fix pimd/nvt does not support lj units"); + error->all(FLERR, fmt::format("Fix {} does not support lj units", style)); /* Initiation */ @@ -187,10 +189,10 @@ int FixPIMDNVT::setmask() void FixPIMDNVT::init() { if (atom->map_style == Atom::MAP_NONE) - error->universe_all(FLERR, "Fix pimd/nvt requires an atom map, see atom_modify"); + error->universe_all(FLERR, fmt::format("Fix {} requires an atom map, see atom_modify", style)); if (universe->me == 0 && universe->uscreen) - fprintf(universe->uscreen, "Fix pimd/nvt initializing Path-Integral ...\n"); + utils::print(universe->uscreen, "Fix {} initializing Path-Integral ...\n", style); // prepare the constants @@ -539,13 +541,15 @@ void FixPIMDNVT::nmpimd_transform(double **src, double **des, double *vector) /* ---------------------------------------------------------------------- */ -void FixPIMDNVT::pre_spring_force_estimators(){ +void FixPIMDNVT::pre_spring_force_estimators() +{ vir_estimator(); } /* ---------------------------------------------------------------------- */ -void FixPIMDNVT::vir_estimator() { +void FixPIMDNVT::vir_estimator() +{ double **x = atom->x; double **f = atom->f; int nlocal = atom->nlocal; diff --git a/src/REPLICA/fix_pimd_nvt_bosonic.cpp b/src/REPLICA/fix_pimd_nvt_bosonic.cpp index 1458a4b72f..02b6ed014d 100644 --- a/src/REPLICA/fix_pimd_nvt_bosonic.cpp +++ b/src/REPLICA/fix_pimd_nvt_bosonic.cpp @@ -26,6 +26,7 @@ #include "bosonic_exchange.h" #include "atom.h" +#include "comm.h" #include "error.h" #include "force.h" #include "universe.h" @@ -46,6 +47,9 @@ FixPIMDBNVT::FixPIMDBNVT(LAMMPS *lmp, int narg, char **arg) : FixPIMDNVT(lmp, na error->universe_all(FLERR, "Method not supported in fix pimdb/nvt; only methods PIMD and NMPIMD"); } + if (comm->nprocs != 1) + error->universe_all(FLERR, + fmt::format("Fix {} only supports a single processor per bead", style)); } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index fc5e223e75..745b4ffa0a 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -105,6 +105,7 @@ void ComputeSpin::init() // init length of vector of ptrs to Pair/Spin styles if (npairspin > 0) { + delete[] spin_pairs; spin_pairs = new PairSpin*[npairspin]; } @@ -142,6 +143,7 @@ void ComputeSpin::init() nprecspin = precfixes.size(); if (nprecspin > 0) { + delete[] lockprecessionspin; lockprecessionspin = new FixPrecessionSpin *[nprecspin]; precession_spin_flag = 1; diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index bfc1543eed..89a77b31ce 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -185,6 +185,7 @@ void FixNVESpin::init() // init length of vector of ptrs to Pair/Spin styles if (npairspin > 0) { + delete[] spin_pairs; spin_pairs = new PairSpin*[npairspin]; } @@ -231,6 +232,7 @@ void FixNVESpin::init() // init length of vector of ptrs to precession/spin styles if (nprecspin > 0) { + delete[] lockprecessionspin; lockprecessionspin = new FixPrecessionSpin*[nprecspin]; } @@ -582,7 +584,8 @@ void FixNVESpin::sectoring() } if (rv == 0.0) - error->all(FLERR,"Illegal sectoring operation"); + error->all(FLERR, Error::NOLASTLINE, + "No suitable cutoff found for sectoring operation: rv = {}", rv); double rax = rsx/rv; double ray = rsy/rv; @@ -598,7 +601,8 @@ void FixNVESpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; if (sector_flag && (nsectors != 8)) - error->all(FLERR,"Illegal sectoring operation"); + error->all(FLERR, Error::NOLASTLINE, + "Illegal sectoring operation resulting in {} sectors instead of 8", nsectors); rsec[0] = rsx; rsec[1] = rsy; diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 53b83236ba..22cbc9af17 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -300,6 +300,14 @@ int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, /* ---------------------------------------------------------------------- */ +int MPI_Iprobe(int, int, MPI_Comm, int *flag, MPI_Status *) +{ + if (flag) *flag = 0; + return 0; +} + +/* ---------------------------------------------------------------------- */ + int MPI_Wait(MPI_Request *request, MPI_Status *status) { static int callcount = 0; diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 71da393642..b89c098bad 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -105,6 +105,7 @@ int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, M MPI_Status *status); int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, MPI_Request *request); +int MPI_Iprobe(int source, int tag, MPI_Comm comm, int *flag, MPI_Status *status); int MPI_Wait(MPI_Request *request, MPI_Status *status); int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status); int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status); diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 0dc7da3460..c1e7dda2bb 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -43,8 +43,8 @@ using namespace MathConst; ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), rdfpair(nullptr), nrdfpair(nullptr), ilo(nullptr), ihi(nullptr), jlo(nullptr), jhi(nullptr), - hist(nullptr), histall(nullptr), typecount(nullptr), icount(nullptr), jcount(nullptr), - duplicates(nullptr) + rev(nullptr), hist(nullptr), histall(nullptr), typecount(nullptr), + icount(nullptr), jcount(nullptr), duplicates(nullptr) { if (narg < 4) utils::missing_cmd_args(FLERR,"compute rdf", error); @@ -52,7 +52,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : extarray = 0; nbin = utils::inumeric(FLERR,arg[3],false,lmp); - if (nbin < 1) error->all(FLERR,"Illegal compute rdf command"); + if (nbin < 1) error->all(FLERR, 3, "Number of bins for compute rdf must be > 0"); // optional args // nargpair = # of pairwise args, starting at iarg = 4 @@ -69,19 +69,20 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"cutoff") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute rdf cutoff", error); if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) - error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); + error->all(FLERR, iarg, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); cutoff_user = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (cutoff_user <= 0.0) cutflag = 0; else cutflag = 1; iarg += 2; - } else error->all(FLERR,"Unknown compute rdf keyword {}", arg[iarg]); + } else error->all(FLERR, iarg, "Unknown compute rdf keyword {}", arg[iarg]); } // pairwise args - if (nargpair == 0) npairs = 1; - else { - if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command"); + if (nargpair == 0) { + npairs = 1; + } else { + if (nargpair % 2) error->all(FLERR, 4, "Must provide atom types in pairs for compute rdf command"); npairs = nargpair/2; } @@ -95,10 +96,12 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : ihi = new int[npairs]; jlo = new int[npairs]; jhi = new int[npairs]; + rev = new int[npairs]; if (!nargpair) { ilo[0] = 1; ihi[0] = ntypes; jlo[0] = 1; jhi[0] = ntypes; + rev[0] = 0; } else { iarg = 4; for (int ipair = 0; ipair < npairs; ipair++) { @@ -110,11 +113,12 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : if ( (ilo[ipair] == ihi[ipair]) && (jlo[ipair] == jhi[ipair]) && (ilo[ipair] > jlo[ipair]) ) { + rev[ipair] = 1; jlo[ipair] = ihi[ipair]; ilo[ipair] = jhi[ipair]; ihi[ipair] = ilo[ipair]; jhi[ipair] = jlo[ipair]; - } + } else rev[ipair] = 0; iarg += 2; } @@ -171,7 +175,7 @@ void ComputeRDF::init() const double skin = neighbor->skin; if (!force->pair && !cutflag) - error->all(FLERR,"Compute rdf requires a pair style or an explicit cutoff"); + error->all(FLERR, Error::NOLASTLINE, "Compute rdf requires a pair style or an explicit cutoff"); if (cutflag) { mycutneigh = cutoff_user + skin; @@ -181,8 +185,8 @@ void ComputeRDF::init() else cutghost = comm->cutghostuser; if (mycutneigh > cutghost) - error->all(FLERR,"Compute rdf cutoff plus skin {} exceeds ghost atom range {} - " - "use comm_modify cutoff command to increase it", mycutneigh, cutghost); + error->all(FLERR, Error::NOLASTLINE, "Compute rdf cutoff plus skin {} exceeds ghost atom " + "range {} - use comm_modify cutoff command to increase it", mycutneigh, cutghost); delr = cutoff_user / nbin; } delr = force->pair->cutforce / nbin; @@ -212,7 +216,8 @@ void ComputeRDF::init() auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); if (cutflag) { if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) - error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); + error->all(FLERR, Error::NOLASTLINE, + "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); req->set_cutoff(mycutneigh); } } @@ -381,18 +386,28 @@ void ComputeRDF::compute_array() constant = 4.0*MY_PI / (3.0*domain->xprd*domain->yprd*domain->zprd); for (m = 0; m < npairs; m++) { - normfac = (icount[m] > 0) ? static_cast(jcount[m]) - - static_cast(duplicates[m])/icount[m] : 0.0; + if (rev[m]) { // swap i and j because they were entered in different order + normfac = (jcount[m] > 0) ? static_cast(icount[m]) + - static_cast(duplicates[m])/jcount[m] : 0.0; + } else { + normfac = (icount[m] > 0) ? static_cast(jcount[m]) + - static_cast(duplicates[m])/icount[m] : 0.0; + } ncoord = 0.0; for (ibin = 0; ibin < nbin; ibin++) { rlower = ibin*delr; rupper = (ibin+1)*delr; vfrac = constant * (rupper*rupper*rupper - rlower*rlower*rlower); - if (vfrac * normfac != 0.0) - gr = histall[m][ibin] / (vfrac * normfac * icount[m]); - else gr = 0.0; - if (icount[m] != 0) - ncoord += gr * vfrac * normfac; + gr = 0.0; + if (vfrac * normfac != 0.0) { + if (rev[m]) { // swap i and j because they were entered in different order + gr = histall[m][ibin] / (vfrac * normfac * jcount[m]); + if (jcount[m] != 0) ncoord += gr * vfrac * normfac; + } else { + gr = histall[m][ibin] / (vfrac * normfac * icount[m]); + if (icount[m] != 0) ncoord += gr * vfrac * normfac; + } + } array[ibin][1+2*m] = gr; array[ibin][2+2*m] = ncoord; } diff --git a/src/compute_rdf.h b/src/compute_rdf.h index d2914ca6c6..5cceb0ee4b 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -41,7 +41,7 @@ class ComputeRDF : public Compute { double mycutneigh; // user-specified cutoff + neighbor skin int ***rdfpair; // map 2 type pair to rdf pair for each histo int **nrdfpair; // # of histograms for each type pair - int *ilo, *ihi, *jlo, *jhi; + int *ilo, *ihi, *jlo, *jhi, *rev; double **hist; // histogram bins double **histall; // summed histogram bins across all procs diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index b34c79867f..2139242169 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -21,6 +21,7 @@ #include "modify.h" #include "neighbor.h" #include "timer.h" +#include "universe.h" #include "update.h" #include "variable.h" @@ -34,6 +35,7 @@ enum { BONDMAX, TLIMIT, DISKFREE, VARIABLE }; enum { LT, LE, GT, GE, EQ, NEQ, XOR }; enum { HARD, SOFT, CONTINUE }; enum { NOMSG = 0, YESMSG = 1 }; +static constexpr int UTAG = 999; /* ---------------------------------------------------------------------- */ @@ -42,11 +44,10 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : { if (narg < 7) utils::missing_cmd_args(FLERR, "fix halt", error); nevery = utils::inumeric(FLERR, arg[3], false, lmp); - if (nevery <= 0) error->all(FLERR, "Illegal fix halt command: nevery must be > 0"); + if (nevery <= 0) error->all(FLERR, 3, "Illegal fix halt command: nevery must be > 0"); // comparison args - idvar = nullptr; int iarg = 4; if (strcmp(arg[iarg], "tlimit") == 0) { @@ -56,20 +57,22 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : dlimit_path = utils::strdup("."); } else if (strcmp(arg[iarg], "bondmax") == 0) { attribute = BONDMAX; - } else { + } else if (utils::strmatch(arg[iarg], "^v_")) { ArgInfo argi(arg[iarg], ArgInfo::VARIABLE); if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_type() == ArgInfo::NONE) || (argi.get_dim() != 0)) - error->all(FLERR, "Invalid fix halt attribute {}", arg[iarg]); + error->all(FLERR, iarg, "Invalid fix halt attribute {}", arg[iarg]); attribute = VARIABLE; idvar = argi.copy_name(); ivar = input->variable->find(idvar); - if (ivar < 0) error->all(FLERR, "Could not find fix halt variable name"); + if (ivar < 0) error->all(FLERR, iarg, "Could not find fix halt variable name {}", idvar); if (input->variable->equalstyle(ivar) == 0) - error->all(FLERR, "Fix halt variable is not equal-style variable"); + error->all(FLERR, iarg, "Fix halt variable is not equal-style variable"); + } else { + error->all(FLERR, iarg, "Unknown fix halt keyword {}", arg[iarg]); } // clang-format off @@ -81,7 +84,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg],"==") == 0) operation = EQ; else if (strcmp(arg[iarg],"!=") == 0) operation = NEQ; else if (strcmp(arg[iarg],"|^") == 0) operation = XOR; - else error->all(FLERR,"Invalid fix halt operator"); + else error->all(FLERR, iarg, "Invalid fix halt operator {}", arg[iarg]); ++iarg; value = utils::numeric(FLERR, arg[iarg], false, lmp); @@ -90,6 +93,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : eflag = SOFT; msgflag = YESMSG; + uflag = NOMSG; ++iarg; while (iarg < narg) { if (strcmp(arg[iarg], "error") == 0) { @@ -97,14 +101,18 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg + 1], "hard") == 0) eflag = HARD; else if (strcmp(arg[iarg + 1], "soft") == 0) eflag = SOFT; else if (strcmp(arg[iarg + 1], "continue") == 0) eflag = CONTINUE; - else error->all(FLERR, "Unknown fix halt error condition {}", arg[iarg]); + else error->all(FLERR, iarg + 1, "Unknown fix halt error condition {}", arg[iarg]); iarg += 2; } else if (strcmp(arg[iarg], "message") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt message", error); msgflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; + } else if (strcmp(arg[iarg], "universe") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt universe", error); + uflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; } else if (strcmp(arg[iarg], "path") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt error", error); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt path", error); ++iarg; delete[] dlimit_path; // strip off outer quotes, if present @@ -157,9 +165,10 @@ void FixHalt::init() if (attribute == VARIABLE) { ivar = input->variable->find(idvar); - if (ivar < 0) error->all(FLERR, "Could not find fix halt variable {}", idvar); + if (ivar < 0) + error->all(FLERR, Error::NOLASTLINE, "Could not find fix halt variable {}", idvar); if (input->variable->equalstyle(ivar) == 0) - error->all(FLERR, "Fix halt variable {} is not equal-style variable", idvar); + error->all(FLERR, Error::NOLASTLINE, "Fix halt variable {} is not equal-style", idvar); } // settings used by TLIMIT @@ -172,7 +181,7 @@ void FixHalt::init() if (attribute == DISKFREE) { if (!dlimit_path || platform::disk_free(dlimit_path) < 0.0) - error->all(FLERR, "Disk limit not supported by OS or illegal path"); + error->all(FLERR, Error::NOLASTLINE, "Disk limit not supported by OS or illegal path"); } } @@ -189,6 +198,50 @@ void FixHalt::min_post_force(int /* vflag */) void FixHalt::end_of_step() { + // check if another partition has exited and we need to exit, too. + + if (uflag) { + MPI_Status status; + int partition = -1; + int flag = 0; + if (comm->me == 0) { + + // probe if any stop request from another partition is pending + + MPI_Iprobe(MPI_ANY_SOURCE, UTAG, universe->uworld, &flag, &status); + + if (flag) { + // determine which partition sent the stop request and receive the message + for (int i = 0; i < universe->nworlds; ++i) + if (universe->root_proc[i] == status.MPI_SOURCE) partition = i + 1; + + MPI_Recv(&flag, 1, MPI_INT, status.MPI_SOURCE, UTAG, universe->uworld, MPI_STATUS_IGNORE); + } + } + + // broadcast stop request partition to all processes in our partition + + MPI_Bcast(&partition, 1, MPI_INT, 0, world); + + // exit request pending handle the same as below + + if (partition > 0) { + + // hard halt -> exit LAMMPS + // soft/continue halt -> trigger timer to break from run loop + // print message with ID of fix halt in case multiple instances + + auto message = fmt::format("Received universe halt request from partition {} for fix-id {} on step {}", + partition, id, update->ntimestep); + if (eflag == HARD) { + error->all(FLERR, message); + } else if ((eflag == SOFT) || (eflag == CONTINUE)) { + if ((comm->me == 0) && (msgflag == YESMSG)) error->message(FLERR, message); + timer->force_timeout(); + } + } + } + // variable evaluation may invoke computes so wrap with clear/add double attvalue; @@ -228,6 +281,22 @@ void FixHalt::end_of_step() if ((attvalue == 0.0 && value == 0.0) || (attvalue != 0.0 && value != 0.0)) return; } + // send message to all other root processes to trigger exit across universe, if requested + + if (uflag && (comm->me == 0)) { + MPI_Request *req = new MPI_Request[universe->nworlds]; + for (int i = 0; i < universe->nworlds; ++i) { + if (universe->me == universe->root_proc[i]) continue; + MPI_Isend(&eflag, 1, MPI_INT, universe->root_proc[i], UTAG, universe->uworld, req + i); + } + + // wait for all sends to complete, so MPI_Finalize() will be happy + for (int i = 0; i < universe->nworlds; ++i) { + if (universe->me == universe->root_proc[i]) continue; + MPI_Wait(req + i, MPI_STATUS_IGNORE); + } + } + // hard halt -> exit LAMMPS // soft/continue halt -> trigger timer to break from run loop // print message with ID of fix halt in case multiple instances diff --git a/src/fix_halt.h b/src/fix_halt.h index d6c46778e4..1fe789e9fa 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -35,7 +35,7 @@ class FixHalt : public Fix { void post_run() override; private: - int attribute, operation, eflag, msgflag, ivar; + int attribute, operation, eflag, msgflag, ivar, uflag; bigint nextstep, thisstep; double value, tratio; char *idvar; diff --git a/src/input.cpp b/src/input.cpp index 814f900fbd..377df97e87 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -610,7 +610,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag) while (var[i] != '\0' && var[i] != '}') i++; - if (var[i] == '\0') error->one(FLERR,"Invalid variable name"); + if (var[i] == '\0') error->one(FLERR,"Invalid variable name {}", var); var[i] = '\0'; beyond = ptr + strlen(var) + 3; value = variable->retrieve(var); diff --git a/src/lammps.cpp b/src/lammps.cpp index cecad6e870..575ef2575c 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -645,18 +645,24 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : } // screen and logfile messages for universe and world + std::string update_string = UPDATE_STRING; + if (has_git_info() && ((update_string == " - Development") + || (update_string == " - Maintenance"))) + update_string += fmt::format(" - {}", git_descriptor()); if ((universe->me == 0) && (!helpflag)) { - constexpr char fmt[] = "LAMMPS ({})\nRunning on {} partitions of processors\n"; + + constexpr char fmt[] = "LAMMPS ({}{})\nRunning on {} partitions of processors\n"; if (universe->uscreen) - utils::print(universe->uscreen,fmt,version,universe->nworlds); + utils::print(universe->uscreen, fmt, version, update_string, universe->nworlds); if (universe->ulogfile) - utils::print(universe->ulogfile,fmt,version,universe->nworlds); + utils::print(universe->ulogfile, fmt, version, update_string, universe->nworlds); } if ((me == 0) && (!helpflag)) - utils::logmesg(this,"LAMMPS ({})\nProcessor partition = {}\n", version, universe->iworld); + utils::logmesg(this,"LAMMPS ({}{})\nProcessor partition = {}\n", version, + update_string, universe->iworld); } // check consistency of datatype settings in lmptype.h diff --git a/src/npair.cpp b/src/npair.cpp index d98d5716dd..fb34120b83 100644 --- a/src/npair.cpp +++ b/src/npair.cpp @@ -13,27 +13,29 @@ ------------------------------------------------------------------------- */ #include "npair.h" -#include -#include "neighbor.h" -#include "neigh_request.h" -#include "nbin.h" -#include "nstencil.h" + #include "atom.h" -#include "update.h" -#include "memory.h" #include "error.h" +#include "memory.h" +#include "nbin.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "nstencil.h" +#include "update.h" + +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NPair::NPair(LAMMPS *lmp) - : Pointers(lmp), nb(nullptr), ns(nullptr), bins(nullptr), stencil(nullptr) +NPair::NPair(LAMMPS *lmp) : Pointers(lmp), nb(nullptr), ns(nullptr), bins(nullptr), stencil(nullptr) { last_build = -1; mycutneighsq = nullptr; molecular = atom->molecular; copymode = 0; + cutoff_custom = 0.0; execution_space = Host; } @@ -50,7 +52,6 @@ NPair::~NPair() void NPair::post_constructor(NeighRequest *nrq) { - cutoff_custom = 0.0; if (nrq->cut) cutoff_custom = nrq->cutoff; } diff --git a/src/npair_halffull.cpp b/src/npair_halffull.cpp index aa560b5731..7a815a5137 100644 --- a/src/npair_halffull.cpp +++ b/src/npair_halffull.cpp @@ -50,7 +50,7 @@ NPairHalffull::NPairHalffull(LAMMPS *lmp) : NPair(lmp) {} template void NPairHalffull::build(NeighList *list) { - int i, j, ii, jj, n, jnum, joriginal; + int i, j, ii, jj, n, jnum, joriginal, itype, jtype; int *neighptr, *jlist; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; @@ -58,6 +58,7 @@ void NPairHalffull::build(NeighList *list) double **x = atom->x; int nlocal = atom->nlocal; + int *type = atom->type; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -85,6 +86,7 @@ void NPairHalffull::build(NeighList *list) // loop over parent full list i = ilist_full[ii]; + itype = type[i]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -95,6 +97,7 @@ void NPairHalffull::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; + jtype = type[j]; if (NEWTON) { if (j < nlocal) { @@ -121,7 +124,8 @@ void NPairHalffull::build(NeighList *list) delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype]; + if (rsq > cutsq_trim) continue; } neighptr[n++] = joriginal; @@ -133,7 +137,8 @@ void NPairHalffull::build(NeighList *list) delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype]; + if (rsq > cutsq_trim) continue; } neighptr[n++] = joriginal; diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 75802567b7..ab23a4fe5f 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -37,7 +37,7 @@ NPairSkipTemp::NPairSkipTemp(LAMMPS *lmp) : NPair(lmp) {} template void NPairSkipTemp::build(NeighList *list) { - int i, j, ii, jj, n, itype, jnum, joriginal; + int i, j, ii, jj, n, itype, jtype, jnum, joriginal; int *neighptr, *jlist; int *type = atom->type; @@ -94,7 +94,8 @@ void NPairSkipTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (!molskip && ijskip[itype][type[j]]) continue; + jtype = type[j]; + if (!molskip && ijskip[itype][jtype]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; @@ -103,7 +104,9 @@ void NPairSkipTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype]; + if (rsq > cutsq_trim) continue; } neighptr[n++] = joriginal; diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 211aa6142a..90566e8786 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -36,7 +36,7 @@ NPairSkipRespaTemp::NPairSkipRespaTemp(LAMMPS *lmp) : NPair(lmp) {} template void NPairSkipRespaTemp::build(NeighList *list) { - int i, j, ii, jj, n, itype, jnum, joriginal, n_inner, n_middle; + int i, j, ii, jj, n, itype, jtype, jnum, joriginal, n_inner, n_middle; int *neighptr, *jlist, *neighptr_inner, *neighptr_middle; int *type = atom->type; @@ -117,7 +117,8 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (!molskip && ijskip[itype][type[j]]) continue; + jtype = type[j]; + if (!molskip && ijskip[itype][jtype]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; @@ -126,7 +127,9 @@ void NPairSkipRespaTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype]; + if (rsq > cutsq_trim) continue; } neighptr[n++] = joriginal; @@ -140,7 +143,8 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (!molskip && ijskip[itype][type[j]]) continue; + jtype = type[j]; + if (!molskip && ijskip[itype][jtype]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; @@ -149,7 +153,9 @@ void NPairSkipRespaTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cut_inner_sq; + if (rsq > cutsq_trim) continue; } neighptr_inner[n_inner++] = joriginal; @@ -164,7 +170,8 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (!molskip && ijskip[itype][type[j]]) continue; + jtype = type[j]; + if (!molskip && ijskip[itype][jtype]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; @@ -173,7 +180,9 @@ void NPairSkipRespaTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cut_middle_sq; + if (rsq > cutsq_trim) continue; } neighptr_middle[n_middle++] = joriginal; diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index 89e633b238..46bc90a1ed 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -102,7 +102,7 @@ void NPairSkipSizeOff2onTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue; } neighptr[n++] = joriginal; diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index 7682b90d95..20a2f11cd1 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -104,7 +104,7 @@ void NPairSkipSizeOff2onOnesideTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue; } // flip I,J if necessary to satisfy onesided constraint @@ -163,7 +163,7 @@ void NPairSkipSizeOff2onOnesideTemp::build(NeighList *list) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue; } // flip I,J if necessary to satisfy onesided constraint diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp index 1b25646185..c89445cea0 100644 --- a/src/npair_trim.cpp +++ b/src/npair_trim.cpp @@ -34,12 +34,13 @@ void NPairTrim::build(NeighList *list) double cutsq_custom = cutoff_custom * cutoff_custom; - int ii, jj, n, jnum, joriginal; + int ii, jj, n, jnum, joriginal, itype, jtype; int *neighptr, *jlist; double xtmp, ytmp, ztmp; double delx, dely, delz, rsq; double **x = atom->x; + int *type = atom->type; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -64,6 +65,7 @@ void NPairTrim::build(NeighList *list) neighptr = ipage->vget(); const int i = ilist_copy[ii]; + itype = type[i]; ilist[ii] = i; xtmp = x[i][0]; ytmp = x[i][1]; @@ -77,13 +79,15 @@ void NPairTrim::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; const int j = joriginal & NEIGHMASK; + jtype = type[j]; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq > cutsq_custom) continue; + double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype]; + if (rsq > cutsq_trim) continue; neighptr[n++] = joriginal; } diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 5972b369c8..59fe6c6767 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -710,12 +710,14 @@ void ReadDump::read_atoms() while (nsend < nread) { lo = MAX(ofirst,rfirst); hi = MIN(olast,rlast); - if (otherproc) // send to otherproc or copy to self - MPI_Send(&buf[nsend][0],(hi-lo)*nfield,MPI_DOUBLE, + int numel = (hi-lo)*nfield; + if (otherproc && numel > 0) { // send to otherproc or copy to self + MPI_Send(&buf[nsend][0],numel,MPI_DOUBLE, otherproc,0,clustercomm); + } else memcpy(&fields[rfirst][0],&buf[nsend][0], - (hi-lo)*nfield*sizeof(double)); + numel*sizeof(double)); nsend += hi-lo; if (hi == olast) { otherproc++; diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 615dd4b4b0..8e8fc84cd8 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -788,6 +788,7 @@ void ReadRestart::header() } else if (flag == TRICLINIC_GENERAL) { domain->triclinic_general = read_int(); } else if (flag == ROTATE_G2R) { + read_int(); read_double_vec(9,&domain->rotate_g2r[0][0]); MathExtra::transpose3(domain->rotate_g2r,domain->rotate_r2g); diff --git a/src/region.h b/src/region.h index 8a51f404a2..b14f966ff1 100644 --- a/src/region.h +++ b/src/region.h @@ -20,7 +20,7 @@ namespace LAMMPS_NS { class Region : protected Pointers { public: - enum { CONSTANT, VARIABLE }; + enum { CONSTANT, VARIABLE, NONE }; char *id, *style; Region **reglist; diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index a0b4b9e544..2a4442c0fa 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -38,8 +38,8 @@ static constexpr double EPSILON = std::numeric_limits::epsilon() * 2.0; /* ---------------------------------------------------------------------- */ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), astr(nullptr), - bstr(nullptr), cstr(nullptr) + Region(lmp, narg, arg), xvar(-1), yvar(-1), zvar(-1), avar(-1), bvar(-1), cvar(-1), + xstr(nullptr), ystr(nullptr), zstr(nullptr), astr(nullptr), bstr(nullptr), cstr(nullptr) { options(narg - 8, &arg[8]); diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 597f586d8a..c87572864e 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -25,7 +25,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), + Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), nstyle(NONE), nxstr(nullptr), nystr(nullptr), nzstr(nullptr) { xvar = yvar = zvar = 0.0; @@ -83,7 +83,9 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : nzstr = utils::strdup(arg[7] + 2); varshape = 1; } else { - error->all(FLERR, "The components of the normal vector should be either all variables or all constants"); + error->all( + FLERR, + "The components of the normal vector should be either all variables or all constants"); } if (varshape) { @@ -207,7 +209,9 @@ void RegPlane::shape_update() // enforce unit normal double rsq = normal[0] * normal[0] + normal[1] * normal[1] + normal[2] * normal[2]; - if (rsq == 0.0) error->all(FLERR, "Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]); + if (rsq == 0.0) + error->all(FLERR, "Illegal region plane normal vector: {} {} {}", normal[0], normal[1], + normal[2]); normal[0] /= sqrt(rsq); normal[1] /= sqrt(rsq); normal[2] /= sqrt(rsq); diff --git a/src/timer.cpp b/src/timer.cpp index e448e73f2c..dea008a3c9 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -79,8 +79,12 @@ void Timer::_stamp(enum ttype which) if (_level > NORMAL) current_cpu = platform::cputime(); current_wall = platform::walltime(); - cpu_array[SYNC] += current_cpu - previous_cpu; - wall_array[SYNC] += current_wall - previous_wall; + const double delta_cpu = current_cpu - previous_cpu; + const double delta_wall = current_wall - previous_wall; + cpu_array[SYNC] += delta_cpu; + wall_array[SYNC] += delta_wall; + cpu_array[ALL] += delta_cpu; + wall_array[ALL] += delta_wall; previous_cpu = current_cpu; previous_wall = current_wall; } diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 53bdaca8fd..5f2599c3df 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -20,6 +20,7 @@ #include #include #include +#include #include #include @@ -35,9 +36,10 @@ int main(int argc, char *argv[]) qRegisterMetaTypeStreamOperators>("QList"); #endif + // enforce using the plain ASCII C locale with UTF-8 encoding within the GUI. + qputenv("LC_ALL", "C.UTF-8"); + QApplication app(argc, argv); - // enforce using the plain ASCII C locale within the GUI. - QLocale::setDefault(QLocale::c()); QCoreApplication::setOrganizationName("The LAMMPS Developers"); QCoreApplication::setOrganizationDomain("lammps.org"); QCoreApplication::setApplicationName("LAMMPS-GUI - QT" stringify(QT_VERSION_MAJOR));