From 535d08895af5dc83aa5345f43fad5fc19facd230 Mon Sep 17 00:00:00 2001 From: David Immel Date: Tue, 8 Apr 2025 15:26:45 +0200 Subject: [PATCH] Add APIP package. --- cmake/CMakeLists.txt | 3 +- cmake/Modules/Packages/APIP.cmake | 3 + cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/nolib.cmake | 1 + doc/src/Commands_fix.rst | 3 + doc/src/Commands_pair.rst | 8 + doc/src/Howto.rst | 1 + doc/src/Howto_apip.rst | 130 + doc/src/Packages_details.rst | 53 + doc/src/Packages_list.rst | 5 + doc/src/atom_style.rst | 6 +- doc/src/fix.rst | 3 + doc/src/fix_apip_atom_weight.rst | 143 + doc/src/fix_lambda.rst | 262 + doc/src/fix_lambda_thermostat.rst | 176 + doc/src/pair_eam_apip.rst | 126 + doc/src/pair_lambda_input.rst | 151 + doc/src/pair_lambda_zone.rst | 106 + doc/src/pair_pace_apip.rst | 146 + doc/src/pair_style.rst | 8 + doc/utils/sphinx-config/false_positives.txt | 6 + examples/PACKAGES/apip/Cu-1.yace | 34 + .../PACKAGES/apip/Cu_300K_Immel_2023.eam.fs | 6006 ++ examples/PACKAGES/apip/README | 11 + examples/PACKAGES/apip/data.surface.balance | 80418 ++++++++++++++++ examples/PACKAGES/apip/data.vacancy | 4112 + examples/PACKAGES/apip/in.surface.balance | 73 + examples/PACKAGES/apip/in.vacancy | 92 + .../log.04Feb25.surface.balance.nolb.g++.4 | 108 + ...04Feb25.surface.balance.rcb.myweight.g++.4 | 108 + ...log.04Feb25.surface.balance.rcb.time.g++.4 | 108 + ...04Feb25.vacancy.lambda.no.thermostat.g++.4 | 193 + ...og.04Feb25.vacancy.lambda.thermostat.g++.4 | 197 + src/.gitignore | 24 + src/APIP/Install.sh | 73 + src/APIP/README | 8 + src/APIP/fix_apip_atom_weight.cpp | 539 + src/APIP/fix_apip_atom_weight.h | 106 + src/APIP/fix_lambda.cpp | 782 + src/APIP/fix_lambda.h | 108 + src/APIP/fix_lambda_thermostat.cpp | 630 + src/APIP/fix_lambda_thermostat.h | 88 + src/APIP/pair_eam_apip.cpp | 978 + src/APIP/pair_eam_apip.h | 123 + src/APIP/pair_eam_fs_apip.cpp | 365 + src/APIP/pair_eam_fs_apip.h | 48 + src/APIP/pair_lambda_input.cpp | 218 + src/APIP/pair_lambda_input.h | 64 + src/APIP/pair_lambda_input_csp.cpp | 319 + src/APIP/pair_lambda_input_csp.h | 54 + src/APIP/pair_lambda_zone.cpp | 309 + src/APIP/pair_lambda_zone.h | 76 + src/APIP/pair_pace_apip.cpp | 609 + src/APIP/pair_pace_apip.h | 90 + src/APIP/pair_pace_apip_fast.cpp | 73 + src/APIP/pair_pace_apip_fast.h | 44 + src/APIP/pair_pace_apip_precise.cpp | 73 + src/APIP/pair_pace_apip_precise.h | 44 + src/ML-PACE/Install.sh | 19 +- src/Makefile | 3 + src/atom.cpp | 52 + src/atom.h | 9 + src/atom_vec_apip.cpp | 96 + src/atom_vec_apip.h | 58 + src/compute_property_atom.cpp | 96 + src/compute_property_atom.h | 6 + src/dump_custom.cpp | 114 + src/dump_custom.h | 6 + src/fix_store_state.cpp | 20 + src/fix_store_state.h | 1 + src/read_dump.cpp | 11 + src/reader.h | 2 +- src/reader_native.cpp | 3 + src/variable.cpp | 61 + 75 files changed, 99196 insertions(+), 8 deletions(-) create mode 100644 cmake/Modules/Packages/APIP.cmake create mode 100644 doc/src/Howto_apip.rst create mode 100644 doc/src/fix_apip_atom_weight.rst create mode 100644 doc/src/fix_lambda.rst create mode 100644 doc/src/fix_lambda_thermostat.rst create mode 100644 doc/src/pair_eam_apip.rst create mode 100644 doc/src/pair_lambda_input.rst create mode 100644 doc/src/pair_lambda_zone.rst create mode 100644 doc/src/pair_pace_apip.rst create mode 100644 examples/PACKAGES/apip/Cu-1.yace create mode 100644 examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs create mode 100644 examples/PACKAGES/apip/README create mode 100644 examples/PACKAGES/apip/data.surface.balance create mode 100644 examples/PACKAGES/apip/data.vacancy create mode 100644 examples/PACKAGES/apip/in.surface.balance create mode 100644 examples/PACKAGES/apip/in.vacancy create mode 100644 examples/PACKAGES/apip/log.04Feb25.surface.balance.nolb.g++.4 create mode 100644 examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.myweight.g++.4 create mode 100644 examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.time.g++.4 create mode 100644 examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.no.thermostat.g++.4 create mode 100644 examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.thermostat.g++.4 create mode 100644 src/APIP/Install.sh create mode 100644 src/APIP/README create mode 100644 src/APIP/fix_apip_atom_weight.cpp create mode 100644 src/APIP/fix_apip_atom_weight.h create mode 100644 src/APIP/fix_lambda.cpp create mode 100644 src/APIP/fix_lambda.h create mode 100644 src/APIP/fix_lambda_thermostat.cpp create mode 100644 src/APIP/fix_lambda_thermostat.h create mode 100644 src/APIP/pair_eam_apip.cpp create mode 100644 src/APIP/pair_eam_apip.h create mode 100644 src/APIP/pair_eam_fs_apip.cpp create mode 100644 src/APIP/pair_eam_fs_apip.h create mode 100644 src/APIP/pair_lambda_input.cpp create mode 100644 src/APIP/pair_lambda_input.h create mode 100644 src/APIP/pair_lambda_input_csp.cpp create mode 100644 src/APIP/pair_lambda_input_csp.h create mode 100644 src/APIP/pair_lambda_zone.cpp create mode 100644 src/APIP/pair_lambda_zone.h create mode 100644 src/APIP/pair_pace_apip.cpp create mode 100644 src/APIP/pair_pace_apip.h create mode 100644 src/APIP/pair_pace_apip_fast.cpp create mode 100644 src/APIP/pair_pace_apip_fast.h create mode 100644 src/APIP/pair_pace_apip_precise.cpp create mode 100644 src/APIP/pair_pace_apip_precise.h create mode 100644 src/atom_vec_apip.cpp create mode 100644 src/atom_vec_apip.h diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c1a0875c15..8528ac7dff 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -276,6 +276,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF) set(STANDARD_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD @@ -605,7 +606,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS APIP ML-PACE LEPTON EXTRA-COMMAND) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/APIP.cmake b/cmake/Modules/Packages/APIP.cmake new file mode 100644 index 0000000000..fea66501e9 --- /dev/null +++ b/cmake/Modules/Packages/APIP.cmake @@ -0,0 +1,3 @@ +if(NOT PKG_ML-PACE) + message(FATAL_ERROR "Must enable ML-PACE package for enabling APIP package") +endif() diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index f2f5782480..9c76e892fe 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -4,6 +4,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 8dc4632138..ba9474840a 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -6,6 +6,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 4a4a557505..269aed33ed 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -3,6 +3,7 @@ set(PACKAGES_WITH_LIB ADIOS + APIP ATC AWPMD COMPRESS diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 6192029a0a..940c4e9847 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -22,6 +22,7 @@ OPT. * :doc:`append/atoms ` * :doc:`atc ` * :doc:`atom/swap ` + * :doc:`apip_atom_weight ` * :doc:`ave/atom ` * :doc:`ave/chunk ` * :doc:`ave/correlate ` @@ -89,6 +90,7 @@ OPT. * :doc:`imd ` * :doc:`indent ` * :doc:`ipi ` + * :doc:`lambda ` * :doc:`langevin (k) ` * :doc:`langevin/drude ` * :doc:`langevin/eff ` @@ -97,6 +99,7 @@ OPT. * :doc:`lb/momentum ` * :doc:`lb/viscous ` * :doc:`lineforce ` + * :doc:`lambda_thermostat ` * :doc:`manifoldforce ` * :doc:`mdi/qm ` * :doc:`mdi/qmmm ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 048a54ed37..562551f1ce 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -96,7 +96,9 @@ OPT. * :doc:`eam/cd ` * :doc:`eam/cd/old ` * :doc:`eam/fs (gikot) ` + * :doc:`eam/fs/apip ` * :doc:`eam/he ` + * :doc:`eam/apip ` * :doc:`edip (o) ` * :doc:`edip/multi ` * :doc:`edpd (g) ` @@ -124,6 +126,9 @@ OPT. * :doc:`ilp/tmd (t) ` * :doc:`kolmogorov/crespi/full ` * :doc:`kolmogorov/crespi/z ` + * :doc:`lambda/zone ` + * :doc:`lambda_input ` + * :doc:`lambda_input/csp ` * :doc:`lcbop ` * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` @@ -236,6 +241,9 @@ OPT. * :doc:`oxrna2/coaxstk ` * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` + * :doc:`pace/apip ` + * :doc:`pace/apip/fast ` + * :doc:`pace/apip/precise ` * :doc:`pedone (o) ` * :doc:`pod (k) ` * :doc:`peri/eps ` diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index df42f6bd9d..2031e40fdd 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -91,6 +91,7 @@ Packages howto Howto_manifold Howto_rheo Howto_spins + Howto_apip Tutorials howto =============== diff --git a/doc/src/Howto_apip.rst b/doc/src/Howto_apip.rst new file mode 100644 index 0000000000..0393f9d393 --- /dev/null +++ b/doc/src/Howto_apip.rst @@ -0,0 +1,130 @@ +Adaptive-precision interatomic potentials (APIP) +================================================ + +The :ref:`APIP package ` allows to use adaptive-precision potentials +according to :ref:`(Immel) `. +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential is given by :ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. + +The currently implemented potentials are: + +.. list-table:: + :header-rows: 1 + + * - Fast potential + - Precise potential + * - :doc:`ACE ` + - :doc:`ACE ` + * - :doc:`EAM ` + - + +In theory, any short-range potential can be used for an adaptive-precision +interatomic potential. How to implement a new (fast or precise) +adaptive-precision +potential is explained in :ref:`here `. + +To run a simulation with an adaptive-precision potential, one needs the +following components: + + #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/apip/fast `. + #. A precise potential: :doc:`pace/apip/precise `. + #. :doc:`pair_style lambda_input ` to calculate :math:`\lambda_i^\text{input}`, from which :math:`\lambda_i` is calculated. + #. :doc:`fix lambda ` to calculate the switching parameter. + #. :doc:`pair_style lambda/zone ` to calculate the spatial transition zone of the switching parameter. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix lambda_thermostat ` to conserve the energy when switching parameters change. + #. :doc:`fix apip_atom_weight ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + + +Example +""""""" +.. note:: + + How to select the values of the parameters of an adaptive-precision + interatomic potential is discussed in detail in :ref:`(Immel) `. + +The affected parts of a LAMMPS script can look as follows: + +.. code-block:: LAMMPS + + atom_style apip + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda/zone 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda/zone + + fix 2 all lambda 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 3 all lambda_thermostat N_rescaling 200 + fix 4 all apip_atom_weight 100 eam ace lambda_input lambda all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + +First, the :doc:`atom_style ` and the communication style are set. + +.. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + +An adaptive-precision EAM-ACE potential, for which the switching parameter +:math:`\lambda` is calculated from the CSP is defined via +:doc:`pair_style hybrid/overlay `. +The fixes ensure that the switching parameter is calculated, the energy conserved, +the weight for the load balancing calculated and the load-balancing itself is done. + +---------- + +.. _implementing_new_apip_styles: + +Implementing new APIP pair styles +""""""""""""""""""""""""""""""""" + +One can introduce adaptive-precision to an existing pair style by modifying +the original pair style. +One should calculate the force +:math:`F_i = - \nabla_i \sum_j E_j^\text{original}` for a fast potential or +:math:`F_i = - (1-\nabla_i) \sum_j E_j^\text{original}` for a precise +potential from the original potential +energy :math:`E_j^\text{original}` to see where the switching parameter +:math:`\lambda_i` needs to be introduced in the force calculation. +The switching parameter :math:`\lambda_i` is known for all atoms :math:`i` +in force calculation routine. +One needs to introduce an abortion criterion based on :math:`\lambda_i` to +ensure that all not required calculations are skipped and compute time can +be saved. +Furthermore, one needs to provide the number of calculations and measure the +computation time. +Communication within the force calculation needs to be prevented to allow +effective load-balancing. +With communication, the load balancer cannot balance few calculations of the +precise potential on one processor with many computations of the fast +potential on another processor. + +All changes in the pair_style pace/apip compared to the pair_style pace +are annotated and commented. +Thus, the pair_style pace/apip can serve as an example for the implementation +of new adaptive-precision potentials. + +---------- + +.. _Immel2025_1: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 870dc8fbf7..cba58d3c1f 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -28,6 +28,7 @@ gives those details. * :ref:`ADIOS ` * :ref:`AMOEBA ` + * :ref:`APIP ` * :ref:`ASPHERE ` * :ref:`ATC ` * :ref:`AWPMD ` @@ -186,6 +187,58 @@ provided by the Ponder group in their ---------- +.. _PKG-APIP: + +APIP package +------------ + +**Contents:** + +This package provides adaptive-precision interatomic potentials (APIP) as +described in: + +D. Immel, R. Drautz and G. Sutmann, "Adaptive-precision potentials for +large-scale atomistic simulations", J. Chem. Phys. 162, 114119 (2025) +`link `_ + +Adaptive-precision means, that a fast interatomic potential, such as EAM, +is coupled to a +precise interatomic potential, such as ACE. +This package provides the required pair_styles and fixes to run an efficient, +energy-conserving adaptive-precision simulation. + +.. _immel2025_doi: https://doi.org/10.1063/5.0245877 + +**Authors:** + +This package was written by David Immel^1, +Ralf Drautz^2 and Godehard Sutmann^1^2. + + ^1: Forschungszentrum Juelich, Juelich, Germany + + ^2: Ruhr-University Bochum, Bochum, Germany + +**Install:** + +The APIP package requires also the installation of ML-PACE, which has +:ref:`specific installation instructions ` on the +:doc:`Build extras ` page. + +**Supporting info:** + +* ``src/APIP``: filenames -> commands +* :doc:`Howto APIP ` +* ``examples/PACKAGES/apip`` +* :doc:`fix apip_atom_weight ` +* :doc:`fix lambda ` +* :doc:`fix lambda_thermostat ` +* :doc:`pair_style eam/apip ` +* :doc:`pair_style lambda/zone ` +* :doc:`pair_style lambda_input ` +* :doc:`pair_style pace/apip ` + +---------- + .. _PKG-ASPHERE: ASPHERE package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index e1b4af694c..7b3aede078 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -38,6 +38,11 @@ whether an extra library is needed to build and use the package: - :doc:`AMOEBA and HIPPO howto ` - amoeba - no + * - :ref:`APIP ` + - adaptive-precision interatomic potentials + - :doc:`Howto APIP ` + - ``PACKAGES/APIP`` + - ext * - :ref:`ASPHERE ` - aspherical particle models - :doc:`Howto spherical ` diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 8e9d1073aa..f791d61caa 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -10,7 +10,7 @@ Syntax atom_style style args -* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* +* style = *amoeba* or *angle* or *apip* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* .. parsed-literal:: @@ -117,6 +117,10 @@ the Additional Information section below. - *bond* + "angle data" - :ref:`MOLECULE ` - bead-spring polymers with stiffness + * - *apip* + - *atomic* + lambda, lambda_required, lambda_input, lambda_const, lambda_input_ta, e_simple, e_complex, f_const_lambda, f_dyn_lambda + - :ref:`APIP ` + - adaptive-precision interatomic potentials(APIP), see :doc:`APIP howto ` * - *atomic* - tag, type, x, v, f, image, mask - diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 49fbb72726..643ba61f06 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -201,6 +201,7 @@ accelerated styles exist. * :doc:`append/atoms ` - append atoms to a running simulation * :doc:`atc ` - initiates a coupled MD/FE simulation * :doc:`atom/swap ` - Monte Carlo atom type swapping +* :doc:`apip_atom_weight ` - compute atomic load of an :doc:`APIP potential ` for load balancing * :doc:`ave/atom ` - compute per-atom time-averaged quantities * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations @@ -268,6 +269,7 @@ accelerated styles exist. * :doc:`imd ` - implements the "Interactive MD" (IMD) protocol * :doc:`indent ` - impose force due to an indenter * :doc:`ipi ` - enable LAMMPS to run as a client for i-PI path-integral simulations +* :doc:`lambda ` - compute switching parameter, that controls the precision of an :doc:`APIP potential ` * :doc:`langevin ` - Langevin temperature control * :doc:`langevin/drude ` - Langevin temperature control of Drude oscillators * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model @@ -276,6 +278,7 @@ accelerated styles exist. * :doc:`lb/momentum ` - :doc:`fix momentum ` replacement for use with a lattice-Boltzmann fluid * :doc:`lb/viscous ` - :doc:`fix viscous ` replacement for use with a lattice-Boltzmann fluid * :doc:`lineforce ` - constrain atoms to move in a line +* :doc:`lambda_thermostat ` - apply energy conserving correction for an :doc:`APIP potential ` * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization * :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) diff --git a/doc/src/fix_apip_atom_weight.rst b/doc/src/fix_apip_atom_weight.rst new file mode 100644 index 0000000000..c2e66e5d4e --- /dev/null +++ b/doc/src/fix_apip_atom_weight.rst @@ -0,0 +1,143 @@ +.. index:: fix apip_atom_weight + +fix apip_atom_weight command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID apip_atom_weight nevery fast_potential precise_potential lambda_input lambda group_lambda_input [no_rescale] + +* ID, group-ID are documented in :doc:`fix ` command +* apip_atom_weight = style name of this fix command +* nevery = perform load calculation every this many steps +* fast_potential = *eam* or *ace* for time measurements of the corresponding pair_style or float for constant time +* precise_potential = *ace* for a time measurement of the pair_style pace/apip or float for constant time +* lambda_input = *lambda_input* for a time measurement of pair_style lambda_input or float for constant time +* lambda = *lambda/zone* for a time measurement of pair_style lambda/zone or float for constant time +* group_lambda_input = group-ID of the group for which lambda_input is computed +* no_rescale = do not rescale the work per processor to the measured total force-computation time + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all apip_atom_weight 50 eam ace lambda_input lambda/zone all + fix 2 all apip_atom_weight 50 1e-05 0.0004 4e-06 4e-06 all + fix 2 all apip_atom_weight 50 ace ace 4e-06 4e-06 all no_rescale + +Description +""""""""""" + +This command approximates the load every atom causes when an +adaptive-precision interatomic potential (APIP) according to +:ref:`(Immel) ` is used. +This approximated load can be saved as atomic variable and +used as input for the dynamic load balancing via the +:doc:`fix balance ` command. + +An adaptive-precision potential like :doc:`eam/apip ` +and :doc:`pace/apip ` is calculated only +for a subset of atoms. +The switching parameter that determines per atom, which potential energy is +used, can be also calculated by +:doc:`pair_style lambda_input `. +A spatial switching zone, that ensures a smooth transition between two +different interatomic potentials, can be calculated by +:doc:`pair_style lambda/zone `. +Thus, there are up to four force-subroutines, that are computed only for a +subset of atoms and combined via the pair_style :doc:`hybrid/overlay `. +For all four force-subroutines, the average work per atom is be measured +per processor by the corresponding pair_style. +This fix extracts these measurements of the pair styles every *nevery* +steps. The average compute times are used to calculates a per-atom vector with +the approximated atomic weight, whereas the average compute time of the four +subroutines contributes only to the load of atoms, for which the corresponding +subroutine was calculated. +If not disabled via *no_rescale*, the so calculated load is +rescaled per processor so that the total atomic compute time matches the +also measured total compute time of the whole pair_style. +This atomic weight is intended to be used +as input for :doc:`fix balance `: + +.. code-block:: LAMMPS + + variable nevery equal 10 + fix weight_atom all apip_atom_weight ${nevery} eam ace lambda_input lambda/zone all + variable myweight atom f_weight_atom + fix balance all balance ${nevery} 1.1 rcb weight var myweight + +Furthermore, this fix provides the over the processors averaged compute time of the +four pair_styles, which are used to approximate the atomic weight, as vector. + +---------- + +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. + +This fix produces a per-atom vector that contains the atomic +weight of each atom. +The per-atom vector can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 4 with +statistical information about the four different (possibly) +measured compute times per force subroutine. The four +values in the vector are as follows: + + #. average compute time for one atom using the fast pair_style + #. average compute time for one atom using the precise pair_style + #. average compute time of lambda_input for one atom + #. average compute time of lambda/zone for one atom + +The compute times are computed as average of all processors that +measured at least one computation of the corresponding style. +The vector values calculated by this fix are "intensive" and +updated whenever the per-atom vector is computed, i.e., in +timesteps that are multiples of *nevery*. + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + + +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 `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix balance `, +:doc:`fix lambda `, +:doc:`fix lambda_thermostat `, +:doc:`pair_style lambda/zone `, +:doc:`pair_style lambda_input `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, + +Default +""""""" + +*no_rescale* is not used by default. + +---------- + +.. _Immel2025_2: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_lambda.rst b/doc/src/fix_lambda.rst new file mode 100644 index 0000000000..6e04a5d610 --- /dev/null +++ b/doc/src/fix_lambda.rst @@ -0,0 +1,262 @@ +.. index:: fix lambda + +fix lambda command +============================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda thr_lo thr_hi keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda = style name of this fix command +* thr_lo = value below which :math:`\lambda_i^\text{input}` results in a switching parameter of 1 +* thr_hi = value above which :math:`\lambda_i^\text{input}` results in a switching parameter of 0 +* zero or one keyword/args pairs may be appended +* keyword = *time_averaged_zone* or *min_delta_lambda* or *lambda_non_group* or *store_atomic_stats* or *dump_atomic_history* or *group_fast* or *group_precise* or *group_ignore_lambda_input* + + .. parsed-literal:: + + *time_averaged_zone* args = cut_lo cut_hi history_len_lambda_input history_len_lambda + cut_lo = distance at which the radial function decreases from 1 + cut_hi = distance from which on the radial function is 0 + history_len_lambda_input = number of time steps for which lambda_input is averaged + history_len_lambda = number of time steps for which the switching parameter is averaged + *min_delta_lambda* args = delta + delta = value below which changes of the switching parameter are neglegted (>= 0) + *lambda_non_group* args = lambda_ng + lambda_ng = *precise* or *fast* or float + *precise* = assign a constant switching parameter of 0 to atoms, that are not in the group specified by group-ID + *fast* = assign a constant switching parameter of 1 to atoms, that are not in the group specified by group-ID + float = assign this constant switching parameter to atoms, that are not in the group specified by group-ID (0 <= float <= 1) + *group_fast* args = group-ID-fast + group-ID-fast = the switching parameter of 1 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-fast + *group_precise* args = group-ID-precise + group-ID-precise = the switching parameter of 0 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-precise + *group_ignore_lambda_input* args = group-ID-ignore-lambda-input + group-ID-ignore-lambda-input = the switching parameter of lambda_ng is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-ignore-lambda-input + *store_atomic_stats* args = none + *dump_atomic_history* args = none + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 2 mobile lambda 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 group_ignore_lambda_input immobile lambda_non_group fast + +Description +""""""""""" +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +potential according to :ref:`(Immel) ` is given by + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This fix calculates the switching parameter :math:`\lambda_i` based on the +input provided from :doc:`pair_style lambda_input `. + +The calculation of the switching parameter is described in detail in +:ref:`(Immel) `. +This fix calculates the switching parameter for all atoms in the +:doc:`group ` +described by group-ID, while the value of *lambda_non_group* is used +as switching parameter for all other atoms. + +First, this fix calculates per atom :math:`i` the time averaged input +:math:`\lambda^\text{input}_{\text{avg},i}` from +:math:`\lambda^\text{input}_{i}`, whereas the number of averaged timesteps +can be set via *time_averaged_zone*. + +.. note:: + + :math:`\lambda^\text{input}_{i}` is calculated by + :doc:`pair_style lambda_input `, which needs to be included + in the input script as well. + +The time averaged input :math:`\lambda^\text{input}_{\text{avg},i}` is then +used to calculate the switching parameter + +.. math:: + + \lambda_{0,i}(t) = f^\text{(cut)} \left(\frac{\lambda_{\text{avg},i}^\text{input}(t) - \lambda_\text{lo}^\text{input}}{\lambda_\text{hi}^\text{input} - \lambda_\text{lo}^\text{input}} \right)\,, + +whereas the thresholds :math:`\lambda_\text{hi}^\text{input}` +and :math:`\lambda_\text{lo}^\text{input}` are set by the +values provided as *thr_lo* and *thr_hi* and :math:`f^\text{(cut)}(x)` is a cutoff function +that is 1 for :math:`x\leq 0`, decays from 1 to 0 for :math:`x\in[0,1]`, and +is 0 for :math:`x\geq 1`. +If the *group_precise* argument is used, :math:`\lambda_{0,i}=0` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If the *group_fast* argument is used, :math:`\lambda_{0,i}=1` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If an atom is in the groups *group_fast* and *group_precise*, +:math:`\lambda_{0,i}=0` is used. +If the *group_ignore_lambda_input* argument is used, +:math:`\lambda_i^\text{input}` is not computed for all atoms :math:`i` assigned +to the corresponding :doc:`group `; instead, if the value is not already +set by *group_fast* or *group_precise*, the value of *lambda_non_group* is +used. + +.. note:: + + The computation of :math:`\lambda_i^\text{input}` is not required for + atoms that are in the groups *group_fast* and *group_precise*. + Thus, one should use *group_ignore_lambda_input* and prevent the + computation of :math:`\lambda_i^\text{input}` for all atoms, for + which a constant input is used. + +A spatial transition zone between the fast and the precise potential is +introduced via + +.. math:: + + \lambda_{\text{min},i}(t) = \text{min}\left(\left\{1 - (1 -\lambda_{0,j}(t)) f^\text{(cut)}\left(\frac{r_{ij}(t)-r_{\lambda,\text{lo}}}{r_{\lambda,\text{hi}} - r_{\lambda,\text{lo}}}\right) : j \in \Omega_{\lambda,i} \right\}\right)\,, + +whereas the thresholds :math:`r_{\lambda,\text{lo}}` and +:math:`r_{\lambda,\text{hi}}` +of the cutoff function are set via *time_averaged_zone* and +:math:`\Omega_{\lambda,i}` is the set of +neighboring atoms of atom :math:`i`. + +.. note:: + + :math:`\lambda_{\text{min},i}` is calculated by + :doc:`pair_style lambda/zone `, which needs to be included + in the input script as well. + +The switching parameter is smoothed by the calculation of the time average + +.. math:: + + \lambda_{\text{avg},i}(t) = \frac{1}{N_{\lambda,\text{avg}}} \sum_{n=1}^{N_{\lambda,\text{avg}}} \lambda_{\text{min},i}(t - n \Delta t)\,, + +whereas :math:`\Delta t` is the :doc:`timestep ` and +:math:`N_{\lambda,\text{avg}}` is the number of averaged timesteps, that +can be set via *time_averaged_zone*. + +Finally, numerical fluctuations of the switching parameter are suppressed by the usage of + +.. math:: + + \lambda_{i}(t) = \left\{ + \begin{array}{ll} + \lambda_{\text{avg},i}(t) & \text{ for } \left|\lambda_{\text{avg},i}(t) - \lambda_{i}(t-\Delta t)\right|\geq \Delta\lambda_\text{min} \text{ or } \lambda_{\text{avg},i}(t)\in\{0,1\}, \\ + \lambda_{i}(t-\Delta t) & \text{ otherwise}\,, + \end{array} + \right. + +whereas the minimum change :math:`\Delta\lambda_\text{min}` is set by the +*min_delta_lambda* argument. + +.. note:: + + *group_fast* affects only :math:`\lambda_{0,i}(t)`. The switching parameter + of atoms in this :doc:`group ` may change due to the calculation of the + spatial switching zone. + A switching parameter of 1 can be enforced by excluding the corresponding + atoms from the :doc:`group ` described by group-ID and using *lambda_non_group* 1 + as argument. + +---------- + +A code example for the calculation of the switching parameter for an +adaptive-precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/apip/precise `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda_input/csp `. +The switching parameter is calculated by this fix, whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda + fix 2 all lambda 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The saved history of the switching parameter :math:`\lambda_i` +and the saved history of +:math:`\lambda_i^\text{input}` are written to +:doc:`binary restart files ` allow a smooth restart of a simulation. +None of the :doc:`fix_modify ` options are relevant to this fix. + +If the *store_atomic_stats* argument is used, basic statistics is provided as +per-atom array: + + #. :math:`\lambda_i^\text{input}(t)` + #. :math:`\lambda_{\text{avg},i}^\text{input}(t)` + #. :math:`\lambda_{0,i}(t)` + #. :math:`\lambda_{\text{min},i}(t)` + #. :math:`\lambda_{i}(t)` + +If the *dump_atomic_history* argument is used, the whole saved history +of :math:`\lambda_i^\text{input}(t)` is appended to the previously +mentioned array per atom. + +The per-atom vector can be accessed by various +:doc:`output commands `. + +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 `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style lambda/zone `, +:doc:`pair_style lambda_input `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix apip_atom_weight ` +:doc:`fix lambda_thermostat `, + +Default +""""""" + +*min_delta_lambda* = 0, +*lambda_non_group* = 1, +*cut_lo* = 4.0, +*cut_hi* = 12.0, +*history_len_lambda_input* = 100, +*history_len_lambda* = 100, +*store_atomic_stats* is not used, +*dump_atomic_history* is not used, +*group_fast* is not used, +*group_precise* is not used, +*group_ignore_lambda_input* is not used + +---------- + +.. _Immel2025_3: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_lambda_thermostat.rst b/doc/src/fix_lambda_thermostat.rst new file mode 100644 index 0000000000..af945b6253 --- /dev/null +++ b/doc/src/fix_lambda_thermostat.rst @@ -0,0 +1,176 @@ +.. index:: fix lambda_thermostat + +fix lambda_thermostat command +============================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda_thermostat keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda_thermostat = style name of this fix command +* zero or more keyword/value pairs may be appended +* keyword = *seed* or *store_atomic_forces* or *N_rescaling* + + .. parsed-literal:: + + *seed* value = integer + integer = integer that is used as seed for the random number generator (> 0) + *store_atomic_forces* value = nevery + nevery = provide per-atom output every this many steps + *N_rescaling* value = groupsize + groupsize = rescale this many neighboring atoms (> 1) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda_thermostat + fix 2 all lambda_thermostat N_rescaling 100 + fix 2 all lambda_thermostat seed 42 + fix 2 all lambda_thermostat seed 42 store_atomic_forces 1000 + +Description +""""""""""" + +This command applies the local thermostat described in +:ref:`(Immel) ` +to conserve the energy when the switching parameters of an +:doc:`adaptive-precision interatomic potential ` (APIP) +are updated while the gradient +of the switching parameter is neglected in the force calculation. + +.. warning:: + + The temperature change caused by this fix is only the means to the end of + conserving the energy. Thus, this fix is not a classical thermostat, that + ensures a given temperature in the system. + All available thermostats are listed :doc:`here `. + +The potential energy :math:`E_i` of an atom :math:`i` is given by the formula from +:ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This potential energy and the corresponding forces are conservative when +the switching parameter :math:`\lambda_i` is constant in time for all atoms +:math:`i`. + +For a conservative force calculation and dynamic switching parameters, +the atomic force on an atom is given by +:math:`F_i = -\nabla_i \sum_j E_j` and includes the derivative of the switching +parameter :math:`\lambda_i`. +The force contribution of this gradient of the switching function can cause +large forces which are not similar to the forces of the fast or the precise +interatomic potential as discussed in :ref:`(Immel) `. +Thus, one can neglect the gradient of the switching parameter in the force +calculation and compensate for the violation of energy conservation by +the application of the local thermostat implemented in this fix. +One can compute the violation of the energy conservation :math:`\Delta H_i` +for all atoms :math:`i` as discussed in :ref:`(Immel) `. +To locally correct this energy violation :math:`\Delta H_i`, one +can rescale the velocity of atom :math:`i` and of neighboring atoms. +The rescaling is done relative to the center-of-mass velocity of the +group and, thus, conserves the momentum. + +.. note:: + + This local thermostat provides the NVE ensemble rather than the NVT + ensemble as + the energy :math:`\Delta H_i` determines the rescaling factor rather than + a temperature. + +Velocities :math:`v` are updated by the integrator according to +:math:`\Delta v_i = (F_i/m_i)\Delta t`, whereas `m` denotes the mass of atom +:math:`i` and :math:`\Delta t` is the time step. +One can interpret the velocity difference :math:`\Delta v` caused by the +rescaling as the application of an additional force which is given by +:math:`F^\text{lt}_i = (v^\text{unscaled}_i - v^\text{rescaled}_i) m_i +/ \Delta t` :ref:`(Immel) `. +This additional force is computed when the *store_atomic_forces* option +is used. + +The local thermostat is not appropriate for simulations at a temperature of 0K. + +.. note:: + + The maximum decrease of the kinetic energy is achieved with a rescaling + factor of 0, i.e., the relative velocity of the group of rescaled atoms + is set to zero. One cannot decrease the energy further. Thus, the + local thermostat can fail, which is, however, reported by the returned + vector. + +---------- + +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. + +If the *store_atomic_forces* option is used, this fix produces every +*nevery* time steps a per-atom array that contains the theoretical force +applied by the local thermostat in all three spatial dimensions in the first +three components. :math:`\Delta H_i` is the fourth component of the per-atom +array. +The per-atom array can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 6 with +information about the rescaling: + + #. number of atoms whose energy changed due to the last :math:`\lambda` update + #. contribution of the potential energy to the last computed :math:`\Delta H` + #. contribution of the kinetic energy to the last computed :math:`\Delta H` + #. sum over all atoms of the absolute energy change caused by the last rescaling step + #. energy change that could not be compensated accumulated over all timesteps + #. number of atoms whose energy change could not be compensated accumulated over all timesteps + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + +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 `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda `, +:doc:`pair_style lambda/zone `, +:doc:`pair_style lambda_input `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix apip_atom_weight ` + +Default +""""""" + +seed = 42, N_rescaling = 200, *store_atomic_forces* is not used + +---------- + +.. _Immel2025_4: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_eam_apip.rst b/doc/src/pair_eam_apip.rst new file mode 100644 index 0000000000..19ab939f10 --- /dev/null +++ b/doc/src/pair_eam_apip.rst @@ -0,0 +1,126 @@ +.. index:: pair_style eam/apip +.. index:: pair_style eam/fs/apip + +pair_style eam/apip command +============================= + +Constant precision variant: *eam* + +pair_style eam/fs/apip command +================================ + +Constant precision variant: *eam/fs* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style eam/apip + pair_style eam/fs/apip + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda + + +Description +""""""""""" +Style *eam* computes pairwise interactions for metals and metal alloys +using embedded-atom method (EAM) potentials :ref:`(Daw) `. The total +energy :math:`E_i` of an atom :math:`i` is given by + +.. math:: + + E_i^\text{EAM} = F_\alpha \left(\sum_{j \neq i}\ \rho_\beta (r_{ij})\right) + + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) + +where :math:`F` is the embedding energy which is a function of the atomic +electron density :math:`\rho`, :math:`\phi` is a pair potential interaction, +and :math:`\alpha` and :math:`\beta` are the element types of atoms +:math:`i` and :math:`j`. The multi-body nature of the EAM potential is a +result of the embedding energy term. Both summations in the formula are over +all neighbors :math:`j` of atom :math:`i` within the cutoff distance. +EAM is documented in detail in :doc:`pair_style eam `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to :ref:`(Immel) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed by +:doc:`fix lambda `. + +The pair style *eam/fs/apip* computes the potential energy +:math:`\lambda_i E_i^\text{EAM}` and the +corresponding force and should be combined +with a precise potential like +:doc:`pair_style pace/apip/precise ` that computes the +potential energy :math:`(1-\lambda_i) E_i^\text{(precise)}` and the +corresponding force via :doc:`pair_style hybrid/overlay `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as +described above with the individual styles. You never need to specify +a pair_coeff command with I != J arguments for the eam/apip styles. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +The eam/apip pair styles do not write their information to :doc:`binary +restart files `, since it is stored in tabulated potential +files. Thus, you need to re-specify the pair_style and pair_coeff +commands in an input script that reads a restart file. + +The eam/apip pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style eam `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda `, +:doc:`fix lambda_thermostat `, +:doc:`pair_style lambda/zone `, +:doc:`pair_style lambda_input `, +:doc:`pair_style pace/apip `, +:doc:`fix apip_atom_weight ` + +Default +""""""" + +none + +---------- + +.. _Immel2025_5: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) + +.. _Daw2: + +**(Daw)** Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). +Daw, Baskes, Phys Rev B, 29, 6443 (1984). diff --git a/doc/src/pair_lambda_input.rst b/doc/src/pair_lambda_input.rst new file mode 100644 index 0000000000..5009fbeb72 --- /dev/null +++ b/doc/src/pair_lambda_input.rst @@ -0,0 +1,151 @@ +.. index:: pair_style lambda_input +.. index:: pair_style lambda_input/csp + +pair_style lambda_input command +=============================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda_input cutoff + +* lambda_input = style name of this pair style +* cutoff = global cutoff (distance units) + +pair_style lambda_input/csp command +=================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda_input/csp lattice keyword args + +* lambda_input/csp = style name of this pair style +* lattice = *fcc* or *bcc* or integer + + .. parsed-literal:: + + *fcc* = use 12 nearest neighbors to calculate the CSP like in a perfect fcc lattice + *bcc* = use 8 nearest neighbors to calculate the CSP like in a perfect bcc lattice + integer = use N nearest neighbors to calculate the CSP + +* zero or more keyword/args pairs may be appended +* keyword = *cutoff* or *N_buffer* + + .. parsed-literal:: + + *cutoff* args = cutoff + cutoff = distance in which neighbouring atoms are considered (> 0) + *N_buffer* args = N_buffer + N_buffer = numer of additional neighbours, which are included in the j-j+N/2 calculation + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda_input/csp fcc + pair_style lambda_input/csp fcc cutoff 5.0 + pair_style lambda_input/csp bcc cutoff 5.0 N_buffer 2 + pair_style lambda_input/csp 14 + +Description +""""""""""" + +This pair_styles calculates :math:`\lambda_i^\text{input}(t)`, which +is required for :doc:`fix lambda `. + +The pair_style lambda_input sets :math:`\lambda_i^\text{input}(t) = 0`. + +The pair_style lambda_input/csp calculates +:math:`\lambda_i^\text{input}(t) = \text{CSP}_i(t)`. +The centro-symmetry parameter (CSP) :ref:`(Kelchner) ` is described +in :doc:`compute centro/atom `. + +The lattice argument is described in +:doc:`compute centro/atom ` and determines +the number of neighboring atoms that are used to compute the CSP. +The *N_buffer* argument allows to include more neighboring atoms in +the calculation of the contributions from the pair j,j+N/2 to the CSP as +discussed in :ref:`(Immel) `. + +The computation of :math:`\lambda_i^\text{input}(t)` is done by this +pair_style instead of by :doc:`fix lambda `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix apip_atom_weight `. + +A code example for the calculation of the switching parameter for an adaptive- +precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/apip/precise `. +The input, from which the switching parameter is calculated, is provided +by this pair_style. +The switching parameter is calculated by :doc:`fix lambda `, +whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda + fix 2 all lambda 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`compute centro/atom `, +:doc:`fix lambda `, +:doc:`fix lambda_thermostat `, +:doc:`pair_style lambda/zone `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix apip_atom_weight ` + +Default +""""""" + +N_buffer=0, cutoff=5.0 + +---------- + +.. _Kelchner_2: + +**(Kelchner)** Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998). + +.. _Immel2025_6: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_lambda_zone.rst b/doc/src/pair_lambda_zone.rst new file mode 100644 index 0000000000..c6693509d2 --- /dev/null +++ b/doc/src/pair_lambda_zone.rst @@ -0,0 +1,106 @@ +.. index:: pair_style lambda/zone + +pair_style lambda/zone command +============================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone cutoff + +* lambda/zone = style name of this pair style +* cutoff = global cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone 12.0 + +Description +""""""""""" + +This pair_style calculates :math:`\lambda_{\text{min},i}`, which +is required for :doc:`fix lambda `. +The meaning of :math:`\lambda_{\text{min},i}` is documented in +:doc:`fix lambda `, as this pair_style is for use with +:doc:`fix lambda ` only. + +This pair_style requires only the global cutoff as argument. +The remaining quantities, that are required to calculate +:math:`\lambda_{\text{min},i}` are extracted from +:doc:`fix lambda ` and, thus, +do not need to be passed to this pair_style as arguments. + +.. warning:: + + The cutoff given as argument to this pair style is only relevant for the + neighbor list creation. The radii, which define :math:`r_{\lambda,\text{hi}}` and :math:`r_{\lambda,\text{lo}}` are defined by :doc:`fix lambda `. + +The computation of :math:`\lambda_{\text{min},i}` is done by this +pair_style instead of by :doc:`fix lambda `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix apip_atom_weight `. + +A code example for the calculation of the switching parameter for an +adaptive-precision interatomic potential (APIP) is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/apip/precise `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda_input/csp `. +The switching parameter is calculated by :doc:`fix lambda `, +whereas the spatial transition zone of the switching parameter is calculated +by this pair style. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda/zone 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda/zone + fix 2 all lambda 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda `, +:doc:`fix apip_atom_weight ` +:doc:`pair_style lambda_input `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix lambda_thermostat `, + +Default +""""""" + +none diff --git a/doc/src/pair_pace_apip.rst b/doc/src/pair_pace_apip.rst new file mode 100644 index 0000000000..4e18a3db82 --- /dev/null +++ b/doc/src/pair_pace_apip.rst @@ -0,0 +1,146 @@ +.. index:: pair_style pace/apip +.. index:: pair_style pace/apip/fast +.. index:: pair_style pace/apip/precise + +pair_style pace/apip command +============================== + +pair_style pace/apip/fast command +=================================== + +pair_style pace/apip/precise command +====================================== + +Constant precision variant: *pace* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style pace/apip ... keyword values ... + pair_style pace/apip/fast ... keyword values ... + pair_style pace/apip/precise ... keyword values ... + +* one or more keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = keywords of :doc:`pair pace ` + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay pace/apip/fast pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda 12.0 + pair_coeff * * pace/apip/fast Cu_fast.yace Cu + pair_coeff * * pace/apip/precise Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda + + pair_style hybrid/overlay eam/fs/apip pace/apip/precise lambda_input/csp fcc cutoff 5.0 lambda 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/apip Cu_precise.yace Cu + pair_coeff * * lambda_input/csp + pair_coeff * * lambda + + +Description +""""""""""" + +Pair style :doc:`pace ` computes interactions using the Atomic +Cluster Expansion (ACE), which is a general expansion of the atomic energy in +multi-body basis functions :ref:`(Drautz19) `. The *pace* +pair style provides an efficient implementation that is described in +this paper :ref:`(Lysogorskiy21) `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to +:ref:`(Immel25) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed by +:doc:`fix lambda `. + +The pair style *pace/apip/precise* computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(pace)}` and the +corresponding force and should be combined +with a fast potential that computes the potential energy +:math:`\lambda_i E_i^\text{(fast)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair style *pace/apip/fast* computes the potential energy +:math:`\lambda_i E_i^\text{(pace)}` and the +corresponding force and should be combined +with a precise potential that computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(precise)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair_styles *pace/apip/fast* and *pace/apip/precise* +commands may be followed by the optional keywords of +:doc:`pair_style pace `, which are described +:doc:`here `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair styles does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair styles does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style pace `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda `, +:doc:`fix lambda_thermostat `, +:doc:`pair_style lambda/zone `, +:doc:`pair_style lambda_input `, +:doc:`pair_style eam/apip `, +:doc:`fix apip_atom_weight ` + +Default +""""""" + +See :doc:`pair_style pace `. + +---------- + +.. _Drautz2019_2: + +**(Drautz19)** Drautz, Phys Rev B, 99, 014104 (2019). + +.. _Lysogorskiy20211_2: + +**(Lysogorskiy21)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). + +.. _Immel2025_7: + +**(Immel25)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index bdf06d6b66..7cb21b9cb3 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -188,7 +188,9 @@ accelerated styles exist. * :doc:`eam/cd ` - concentration-dependent EAM * :doc:`eam/cd/old ` - older two-site model for concentration-dependent EAM * :doc:`eam/fs ` - Finnis-Sinclair EAM +* :doc:`eam/fs/apip ` - :doc:`adaptive precision ` version of FS EAM, used as fast potential * :doc:`eam/he ` - Finnis-Sinclair EAM modified for Helium in metals +* :doc:`eam/apip ` - :doc:`adaptive-precision ` version of EAM, used as fast potential * :doc:`edip ` - three-body EDIP potential * :doc:`edip/multi ` - multi-element EDIP potential * :doc:`edpd ` - eDPD particle interactions @@ -217,6 +219,9 @@ accelerated styles exist. * :doc:`kim ` - interface to potentials provided by KIM project * :doc:`kolmogorov/crespi/full ` - Kolmogorov-Crespi (KC) potential with no simplifications * :doc:`kolmogorov/crespi/z ` - Kolmogorov-Crespi (KC) potential with normals along z-axis +* :doc:`lambda/zone ` - transition zone of an :doc:`adaptive-precision interatomic potential ` +* :doc:`lambda_input ` - constant as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` +* :doc:`lambda_input/csp ` - CSP as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` * :doc:`lcbop ` - long-range bond-order potential (LCBOP) * :doc:`lebedeva/z ` - Lebedeva interlayer potential for graphene with normals along z-axis * :doc:`lennard/mdf ` - LJ potential in A/B form with a taper function @@ -329,6 +334,9 @@ accelerated styles exist. * :doc:`oxrna2/xstk ` - * :doc:`pace ` - Atomic Cluster Expansion (ACE) machine-learning potential * :doc:`pace/extrapolation ` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades +* :doc:`pace/apip ` - :doc:`adaptive-precision ` version of ACE, used as precise potential +* :doc:`pace/apip/fast ` - :doc:`adaptive-precision ` version of ACE, used as fast potential +* :doc:`pace/apip/precise ` - :doc:`adaptive-precision ` version of ACE, used as precise potential * :doc:`pedone ` - Pedone (PMMCS) potential (non-Coulomb part) * :doc:`pod ` - Proper orthogonal decomposition (POD) machine-learning potential * :doc:`peri/eps ` - Peridynamic EPS potential diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index f94d528cfe..621507d389 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -131,6 +131,8 @@ anton Antonelli anysize api +apip +APIP apolar Apoorva Appl @@ -640,6 +642,7 @@ CSiC csld cslib CSlib +csp cstdio cstdlib cstring @@ -1354,6 +1357,7 @@ gmres gname gneb GNEB +Godehard Goerigk Goga Goldfarb @@ -1588,6 +1592,7 @@ Imageint Imagemagick imagename imd +Immel Impey impl impropers @@ -3780,6 +3785,7 @@ Thiaville Thibaudeau Thijsse Thirumalai +thr threebody thrid ThunderX diff --git a/examples/PACKAGES/apip/Cu-1.yace b/examples/PACKAGES/apip/Cu-1.yace new file mode 100644 index 0000000000..481619951e --- /dev/null +++ b/examples/PACKAGES/apip/Cu-1.yace @@ -0,0 +1,34 @@ +NOTE: This is a simple potential for the example. Production usage without testing is not recommended. Provided by Yury Lysogorskiy (ICAMS, RUB, Germany). +elements: [Cu] +E0: [0] +deltaSplineBins: 0.001 +embeddings: + 0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 15, radbasename: ChebPow, radparameters: [2], radcoefficients: [[[0.99440439385969503, -0.085048653403583918, -0.23248632054717755, -0.22732701549371864, 0.026354948476648921, 0.21853318667456997, 0.05745747498169812, -0.19717925712228765, -0.11474256770370879, 0.12738668745839368, 0.053777769435472259, -0.11094768379576209, 0.072620812391582482, -0.058715761632824881, 0.030359986427775303], [0.96259704765772924, -0.10129488003029259, -0.10345557604916655, -0.020393848425879282, 0.076671442494272601, 0.10318554794001746, 0.0555341702761026, 0.00083194423680727696, -0.018184436957498409, -0.021866885826555403, -0.020179969116479776, 0.021880011516616484, 0.053112509345249602, -0.083707026393616657, 0.020611714544479017], [1.001530579978529, -0.030080648426358471, -0.13318582671063051, -0.24371635685809706, -0.22760541127468878, -0.041144767051648642, 0.18080289144697201, 0.24543156067198274, 0.11014559411659355, -0.069512010077804498, -0.1172049950938457, -0.027509386703874331, 0.056985864219913585, 0.037536629112081353, -0.044222474537374087]], [[0.25716120576634355, 1.7485527550537943, 0.91889737965719875, 0.50902244208852199, -0.15895537149482841, -0.48109723575282892, -0.17843605933015286, 0.39450608859531944, 0.59293909285591195, 0.18268386912819001, -0.34706543720907351, -0.3210061634328315, 0.21678650779400246, 0.39500148786376449, -0.31820913370341625], [0.0079213202761679105, 1.0212489038630681, 0.011530454475879359, -0.049445152058907642, -0.15268524878755677, -0.2319378608755131, -0.20612580998548105, -0.067027395211212315, 0.08241096034972574, 0.11288597065081186, 0.01355948960244063, -0.074722461388416803, -0.022724332047049267, 0.088871664887057056, 0.031667459613258314], [-0.0069872405356639312, 0.9939655327342134, 0.035044055182587928, 0.099765277857093104, 0.11687607289674087, 0.030241996404391416, -0.12367698594314165, -0.22480900218170197, -0.17727517861619441, -0.015144941558075584, 0.11375495728241894, 0.090680932947050971, -0.041190210394591399, -0.10085768296286811, 0.055789864104988186]]], prehc: 0, lambdahc: 0, rcut: 3.8999999999999999, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: density} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.26072556900842869, -0.03073189825062177]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.64429175483702295, -0.1630534353246999]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.51856313423563594, -0.4259316875879266]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.078113533662468398, -0.70352070540668643]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.45633111544093646, -0.7859368117550467]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.19608401600520556, -0.59151667874441172]} + - {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.30580228338697285, -0.29248216980800118]} + - 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J. Chem. Phys. 162, 114119 (2025) +Written by atomicrex +Date: 2023-Jun-15 +1 Cu +2000 0.00526402745316 2000 0.00275477238619 5.50679 +29 63.546 0.0 NONE +-0.152055916358 +-0.207644548463 +-0.26181576736 +-0.314603353707 +-0.36604045704 +-0.416159603511 +-0.464992703583 +-0.512571059681 +-0.558925373795 +-0.604085755037 +-0.648081727152 +-0.690942235987 +-0.732695656907 +-0.773369802167 +-0.812991928249 +-0.851588743131 +-0.889186413535 +-0.925810572108 +-0.96148632457 +-0.996238256813 +-1.03009044195 +-1.06306644732 +-1.09518934146 +-1.126481701 +-1.15696561755 +-1.18666270451 +-1.21559410384 +-1.24378049282 +-1.27124209069 +-1.29799866535 +-1.32406953989 +-1.34947359916 +-1.37422929628 +-1.3983546591 +-1.42186729658 +-1.44478440518 +-1.46712277516 +-1.48889879687 +-1.51012846694 +-1.53082739451 +-1.55101080732 +-1.57069355781 +-1.58989012916 +-1.60861464131 +-1.62688085686 +-1.64470218703 +-1.66209169745 +-1.67906211405 +-1.69562582877 +-1.71179490528 +-1.72758108469 +-1.74299579115 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Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 + +The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. +The installation of lib/pace is described in src/ML-PACE/README . + +Examples of how to use an adaptive-precision potential are provided in examples/PACKAGES/apip . + +in.vacancy contains a small example that can be used to visualize the transition region and get a visual impression of the selected parameters. +in.surface.balance in a more realistic example, in which a surface is simulated and the benefit of fix apip_atom_weight and fix balance for adaptive-precision interatomic potentials is demonstrated. diff --git a/examples/PACKAGES/apip/data.surface.balance b/examples/PACKAGES/apip/data.surface.balance new file mode 100644 index 0000000000..54b1ca6bdf --- /dev/null +++ b/examples/PACKAGES/apip/data.surface.balance @@ -0,0 +1,80418 @@ +LAMMPS data file via write_data, version 4 Feb 2025, timestep = 0, units = metal + 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-0.73538744771547 -0.3994894956610291 diff --git a/examples/PACKAGES/apip/in.surface.balance b/examples/PACKAGES/apip/in.surface.balance new file mode 100644 index 0000000000..aa5dd1fe61 --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.balance @@ -0,0 +1,73 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 4.0 +variable r_sw_hi equal 12.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 7.5 +variable lambda_input_thr_hi equal 8.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +# basic stuff +units metal +dimension 3 +boundary p p s +atom_style apip # own atom style required for APIP +timestep 0.001 + +read_data data.surface.balance + +fix nve all nve +comm_style tiled + + +# Only the upper surface should be treated precisely. +# Thus, we create group, for whose atoms the csp is ignored, as the corresponding +# argument of fix lambda is used. +region bottom block INF INF INF INF INF 0 units box +group group_ignore_csp region bottom + + +# use adaptive-precision eam-ace potential with lambda_thermostat +pair_style hybrid/overlay eam/fs/apip pace/apip lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda_input/csp +pair_coeff * * lambda/zone +fix lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} group_ignore_lambda_input group_ignore_csp +fix lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling} +fix weight_atom all apip_atom_weight 10 eam ace lambda_input lambda/zone all + +# store weight in variable +fix property_atom all property/atom d_usedweight +variable myweight atom f_weight_atom +#dump 1 all custom 10 dump/surface_ap_balance.dump.* id type x y z lambda lambda_input f_weight_atom proc d_usedweight + + +## apply load balancing +## no load-balancing +#fix balance all balance 10 0.9 report weight time 1.0 weight store usedweight +## load balancing with times per atom per processor +#fix balance all balance 10 0.9 rcb weight time 1.0 weight store usedweight +## load balancing with an approximated load per atom by fix apip_atom_weight +fix balance all balance 10 0.9 rcb weight var myweight weight store usedweight + +thermo_style custom step f_balance spcpu f_weight_atom[*] +thermo 10 +run 100 diff --git a/examples/PACKAGES/apip/in.vacancy b/examples/PACKAGES/apip/in.vacancy new file mode 100644 index 0000000000..db0911af2f --- /dev/null +++ b/examples/PACKAGES/apip/in.vacancy @@ -0,0 +1,92 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 4.0 +variable r_sw_hi equal 12.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 2.5 +variable lambda_input_thr_hi equal 3.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +# copper at room temperature with a vacancy +read_data data.vacancy + +fix nve all nve + + +## Use adaptive-precision ace-ace potential without lambda_thermostat. +## Calculate atomic weight that could be used for load balancing. +#pair_style hybrid/overlay pace/apip/fast pace/apip/precise lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi} +#pair_coeff * * pace/apip/fast ${ace_file1} Cu +#pair_coeff * * pace/apip/precise ${ace_file2} Cu +#pair_coeff * * lambda_input/csp +#pair_coeff * * lambda/zone +#fix lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +#fix weight_atom all apip_atom_weight 100 ace ace lambda_input lambda/zone all + + +# Use adaptive-precision eam-ace potential without lambda_thermostat. +# Calculate atomic weight that could be used for load balancing. +pair_style hybrid/overlay eam/fs/apip pace/apip lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda_input/csp +pair_coeff * * lambda/zone +fix lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +fix weight_atom all apip_atom_weight 100 eam ace lambda_input lambda/zone all + + +## One can comment out fix lambda_thermostat to see the energy change caused by the neglection of the +## gradient of the switching function. This neglection can be compensated by the local thermostat and the +## energy can be conserved within numerical precision. +fix lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling} store_atomic_forces 100 + + +thermo_style custom step etotal +thermo 1 + +run 100 + +# dump atoms +#write_dump all custom dump/vacancy.dump.* id type x y z fx fy fz lambda lambda_input f_weight_atom f_lambda_thermostat[*] + + + +## A smooth restart of the simulation is possible as the history of lambda and lambda_input is stored. + +#write_restart vacancy_ap.restart +#clear +#read_restart vacancy_ap.restart +#pair_style hybrid/overlay eam/fs/apip pace/apip lambda_input/csp fcc cutoff 6.0 lambda/zone 12.0 +#pair_coeff * * eam/fs/apip "Cu_300K_Immel_2023.eam.fs" Cu +#pair_coeff * * pace/apip "../../../potentials/Cu-PBE-core-rep.ace" Cu +#pair_coeff * * lambda_input/csp +#pair_coeff * * lambda/zone +#fix lambda all lambda 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda $(1/110) +#fix lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling} store_atomic_forces 100 +#fix nve all nve +#thermo_style custom step etotal +#thermo 1 +#run 10 +#shell rm vacancy_ap.restart diff --git a/examples/PACKAGES/apip/log.04Feb25.surface.balance.nolb.g++.4 b/examples/PACKAGES/apip/log.04Feb25.surface.balance.nolb.g++.4 new file mode 100644 index 0000000000..2bca0144ff --- /dev/null +++ b/examples/PACKAGES/apip/log.04Feb25.surface.balance.nolb.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (4 Feb 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 1.143 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda_input:time_per_atom + lambda: extract lambda_zone:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda_input/csp, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 297.9 | 306.9 | 315.9 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1.0139303 0 0 0 0 0 + 10 2.4606058 1.8697255 5.5957166e-06 0.0002553649 2.7500342e-06 4.6802407e-06 + 20 2.0765883 1.7644069 5.9864867e-06 0.0002751227 2.9574758e-06 5.078614e-06 + 30 2.0955022 1.729507 5.9541701e-06 0.00028593742 3.1165205e-06 5.2349106e-06 + 40 2.1015667 1.7241359 6.0115135e-06 0.00028640643 3.1154236e-06 5.2528746e-06 + 50 2.0981491 1.6201337 6.0470102e-06 0.00028778687 3.1443635e-06 5.2497711e-06 + 60 2.1327959 1.3101362 7.7658865e-06 0.00037855901 4.1641447e-06 6.9162514e-06 + 70 2.098134 1.3357863 7.5378657e-06 0.00037046011 4.0510159e-06 6.9345367e-06 + 80 2.1000138 1.3475583 7.5679751e-06 0.00036818876 4.0188623e-06 6.7257237e-06 + 90 2.0966073 1.1728052 7.6393621e-06 0.00036755436 4.0052073e-06 6.6818754e-06 + 100 1.8896711 1.3506386 7.5946481e-06 0.00036649967 3.984174e-06 6.6518701e-06 +Loop time of 67.2407 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.128 ns/day, 186.780 hours/ns, 1.487 timesteps/s, 59.785 katom-step/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.34 | 21.891 | 56.059 | 421.6 | 32.56 +Neigh | 8.1064 | 9.1925 | 10.667 | 33.9 | 13.67 +Comm | 1.3105 | 23.525 | 45.141 | 437.6 | 34.99 +Output | 0.00053598 | 0.73462 | 2.8834 | 144.7 | 1.09 +Modify | 1.4504 | 2.6152 | 5.8041 | 114.0 | 3.89 +Other | | 9.282 | | | 13.80 + +Nlocal: 10050 ave 10180 max 10000 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 27854.5 ave 30385 max 25525 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: 9.49222e+06 ave 9.76687e+06 max 9.29466e+06 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:01:11 diff --git a/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.myweight.g++.4 b/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.myweight.g++.4 new file mode 100644 index 0000000000..54c707106e --- /dev/null +++ b/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.myweight.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (4 Feb 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 1.141 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda_input:time_per_atom + lambda: extract lambda_zone:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda_input/csp, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.0010585 1.8144651 5.3526071e-06 0.00025703793 2.7730117e-06 4.7190461e-06 + 20 1.0016587 3.0895281 6.0547706e-06 0.00030627156 2.9311147e-06 2.8627034e-06 + 30 1.0006595 2.1815977 7.7086095e-06 0.00034346642 3.4831025e-06 3.6494203e-06 + 40 1.0003702 2.7847348 6.9889341e-06 0.00031605872 3.2092228e-06 2.9177266e-06 + 50 1.0013639 2.8085372 7.1723284e-06 0.00032050748 3.2148509e-06 2.9280764e-06 + 60 1.001567 2.7692583 7.3191318e-06 0.00032348311 3.2792367e-06 3.0731907e-06 + 70 1.0008473 2.7848811 7.4547446e-06 0.00032207119 3.2487866e-06 3.0045227e-06 + 80 1.0008791 2.1902426 8.8463371e-06 0.00037692301 3.878561e-06 3.5166374e-06 + 90 1.0005633 2.0207998 1.0049193e-05 0.00043004983 4.4508803e-06 4.0369005e-06 + 100 1.0011185 2.11148 9.5552543e-06 0.00040548477 4.282726e-06 4.0021617e-06 +Loop time of 41.9356 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.206 ns/day, 116.488 hours/ns, 2.385 timesteps/s, 95.861 katom-step/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.856 | 23.33 | 25.627 | 29.8 | 55.63 +Neigh | 12.078 | 12.235 | 12.335 | 2.8 | 29.18 +Comm | 1.8098 | 3.4438 | 5.8848 | 91.3 | 8.21 +Output | 0.0013883 | 0.0067437 | 0.010676 | 4.1 | 0.02 +Modify | 1.7044 | 1.8301 | 1.9304 | 7.0 | 4.36 +Other | | 1.09 | | | 2.60 + +Nlocal: 10050 ave 10381 max 9892 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 52763 ave 52921 max 52432 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 9.80751e+06 max 9.34231e+06 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:46 diff --git a/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.time.g++.4 b/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.time.g++.4 new file mode 100644 index 0000000000..ec410729d8 --- /dev/null +++ b/examples/PACKAGES/apip/log.04Feb25.surface.balance.rcb.time.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (4 Feb 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 1.549 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda_input:time_per_atom + lambda: extract lambda_zone:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda_input/csp, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.0001725 1.7198837 5.5314343e-06 0.00025930431 2.7883957e-06 4.707143e-06 + 20 1.0001862 1.8265719 5.6099429e-06 0.00027931903 2.9758981e-06 5.002563e-06 + 30 1.00056 1.8317507 5.9076763e-06 0.0002894911 3.1109902e-06 5.1394341e-06 + 40 1.0004862 2.5730799 6.243133e-06 0.00030439841 3.1674858e-06 3.784468e-06 + 50 1.0001422 1.7867846 6.1734458e-06 0.00029065411 3.1286655e-06 5.1705237e-06 + 60 1.0008942 1.4365047 7.2226216e-06 0.00035501193 3.8052887e-06 6.42234e-06 + 70 1.0001463 1.9946081 8.1287731e-06 0.00038928999 4.1631973e-06 4.9840279e-06 + 80 1.0004234 1.4099223 7.8487793e-06 0.00037185703 4.022587e-06 6.8562431e-06 + 90 1.000166 1.6477504 1.1740135e-05 0.00039310073 4.5190508e-06 5.9037201e-06 + 100 1.0004352 1.3977939 7.9664586e-06 0.00037057101 4.0412051e-06 6.8616558e-06 +Loop time of 58.5219 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.148 ns/day, 162.561 hours/ns, 1.709 timesteps/s, 68.692 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.129 | 22.408 | 43.047 | 253.7 | 38.29 +Neigh | 2.9649 | 8.8754 | 14.209 | 175.4 | 15.17 +Comm | 4.4729 | 19.561 | 38.596 | 306.3 | 33.43 +Output | 0.0076245 | 0.28239 | 0.93926 | 72.3 | 0.48 +Modify | 1.0567 | 2.2026 | 4.445 | 92.5 | 3.76 +Other | | 5.192 | | | 8.87 + +Nlocal: 10050 ave 16633 max 2176 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 27619 ave 42218 max 8849 min +Histogram: 1 0 0 1 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: 9.49222e+06 ave 1.56603e+07 max 1.80672e+06 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:01:02 diff --git a/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.no.thermostat.g++.4 b/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.no.thermostat.g++.4 new file mode 100644 index 0000000000..9ab13a991a --- /dev/null +++ b/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.no.thermostat.g++.4 @@ -0,0 +1,193 @@ +LAMMPS (4 Feb 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.037 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda_input:time_per_atom + lambda: extract lambda_zone:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat is not used. (../fix_lambda.cpp:247) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda_input/csp, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 58.65 | 58.75 | 59.03 Mbytes + Step TotEng + 0 -7409.9869 + 1 -7409.9869 + 2 -7409.987 + 3 -7409.987 + 4 -7409.987 + 5 -7409.987 + 6 -7409.987 + 7 -7409.987 + 8 -7409.987 + 9 -7409.987 + 10 -7409.9871 + 11 -7409.9876 + 12 -7409.9876 + 13 -7409.9876 + 14 -7409.988 + 15 -7409.9876 + 16 -7409.9864 + 17 -7409.9864 + 18 -7409.9853 + 19 -7409.9847 + 20 -7409.9865 + 21 -7409.9852 + 22 -7409.9867 + 23 -7409.9864 + 24 -7409.9869 + 25 -7409.9844 + 26 -7409.9849 + 27 -7409.9856 + 28 -7409.9851 + 29 -7409.9835 + 30 -7409.9843 + 31 -7409.9861 + 32 -7409.9862 + 33 -7409.9869 + 34 -7409.9863 + 35 -7409.9885 + 36 -7409.9924 + 37 -7409.9945 + 38 -7409.9942 + 39 -7409.9903 + 40 -7409.9909 + 41 -7409.9962 + 42 -7409.996 + 43 -7409.9959 + 44 -7410.0004 + 45 -7410.0044 + 46 -7409.9993 + 47 -7409.9948 + 48 -7409.9923 + 49 -7409.9844 + 50 -7409.9861 + 51 -7409.9849 + 52 -7409.986 + 53 -7409.9828 + 54 -7409.9799 + 55 -7409.9804 + 56 -7409.9782 + 57 -7409.9777 + 58 -7409.9777 + 59 -7409.9781 + 60 -7409.982 + 61 -7409.982 + 62 -7409.9824 + 63 -7409.9844 + 64 -7409.9826 + 65 -7409.9816 + 66 -7409.9788 + 67 -7409.9769 + 68 -7409.9727 + 69 -7409.9716 + 70 -7409.9693 + 71 -7409.9674 + 72 -7409.9691 + 73 -7409.9693 + 74 -7409.9682 + 75 -7409.9664 + 76 -7409.9678 + 77 -7409.966 + 78 -7409.9674 + 79 -7409.9654 + 80 -7409.9649 + 81 -7409.9636 + 82 -7409.967 + 83 -7409.9693 + 84 -7409.9655 + 85 -7409.9654 + 86 -7409.9644 + 87 -7409.961 + 88 -7409.9609 + 89 -7409.9594 + 90 -7409.96 + 91 -7409.9643 + 92 -7409.9603 + 93 -7409.9622 + 94 -7409.9603 + 95 -7409.9584 + 96 -7409.9555 + 97 -7409.9596 + 98 -7409.9587 + 99 -7409.9585 + 100 -7409.9602 +Loop time of 10.6279 on 4 procs for 100 steps with 2047 atoms + +Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 timesteps/s, 19.261 katom-step/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.4326 | 8.9455 | 10.524 | 49.4 | 84.17 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.089305 | 1.6676 | 3.18 | 114.5 | 15.69 +Output | 0.0028034 | 0.0041679 | 0.0061404 | 1.9 | 0.04 +Modify | 0.0040779 | 0.0053928 | 0.0062702 | 1.1 | 0.05 +Other | | 0.005266 | | | 0.05 + +Nlocal: 511.75 ave 529 max 502 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 7684.25 ave 7693 max 7668 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 490648 ave 507159 max 481313 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1962590 +Ave neighs/atom = 958.76404 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.thermostat.g++.4 b/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.thermostat.g++.4 new file mode 100644 index 0000000000..10ace041b3 --- /dev/null +++ b/examples/PACKAGES/apip/log.04Feb25.vacancy.lambda.thermostat.g++.4 @@ -0,0 +1,197 @@ +LAMMPS (4 Feb 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.041 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda_input:time_per_atom + lambda: extract lambda_zone:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda_input/csp, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 61.44 | 61.63 | 62.2 Mbytes + Step TotEng + 0 -7409.9869 + 1 -7409.9869 + 2 -7409.987 + 3 -7409.987 + 4 -7409.987 + 5 -7409.987 + 6 -7409.987 + 7 -7409.987 + 8 -7409.987 + 9 -7409.987 + 10 -7409.987 + 11 -7409.9871 + 12 -7409.9871 + 13 -7409.9871 + 14 -7409.9871 + 15 -7409.9871 + 16 -7409.9871 + 17 -7409.9871 + 18 -7409.9871 + 19 -7409.9872 + 20 -7409.9872 + 21 -7409.9872 + 22 -7409.9872 + 23 -7409.9872 + 24 -7409.9872 + 25 -7409.9872 + 26 -7409.9872 + 27 -7409.9872 + 28 -7409.9872 + 29 -7409.9872 + 30 -7409.9872 + 31 -7409.9872 + 32 -7409.9872 + 33 -7409.9872 + 34 -7409.9872 + 35 -7409.9872 + 36 -7409.9872 + 37 -7409.9873 + 38 -7409.9873 + 39 -7409.9873 + 40 -7409.9873 + 41 -7409.9873 + 42 -7409.9874 + 43 -7409.9874 + 44 -7409.9874 + 45 -7409.9874 + 46 -7409.9875 + 47 -7409.9875 + 48 -7409.9875 + 49 -7409.9875 + 50 -7409.9875 + 51 -7409.9876 + 52 -7409.9876 + 53 -7409.9876 + 54 -7409.9876 + 55 -7409.9876 + 56 -7409.9876 + 57 -7409.9876 + 58 -7409.9876 + 59 -7409.9876 + 60 -7409.9876 + 61 -7409.9876 + 62 -7409.9875 + 63 -7409.9875 + 64 -7409.9875 + 65 -7409.9875 + 66 -7409.9874 + 67 -7409.9874 + 68 -7409.9874 + 69 -7409.9873 + 70 -7409.9873 + 71 -7409.9873 + 72 -7409.9873 + 73 -7409.9872 + 74 -7409.9872 + 75 -7409.9872 + 76 -7409.9872 + 77 -7409.9872 + 78 -7409.9871 + 79 -7409.9871 + 80 -7409.9871 + 81 -7409.9871 + 82 -7409.9871 + 83 -7409.9871 + 84 -7409.9871 + 85 -7409.9871 + 86 -7409.9871 + 87 -7409.9871 + 88 -7409.9871 + 89 -7409.9871 + 90 -7409.9871 + 91 -7409.9871 + 92 -7409.9871 + 93 -7409.9872 + 94 -7409.9872 + 95 -7409.9872 + 96 -7409.9872 + 97 -7409.9872 + 98 -7409.9872 + 99 -7409.9872 + 100 -7409.9872 +Loop time of 11.8395 on 4 procs for 100 steps with 2047 atoms + +Performance: 0.730 ns/day, 32.887 hours/ns, 8.446 timesteps/s, 17.290 katom-step/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.1066 | 9.7912 | 11.642 | 53.8 | 82.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.057574 | 1.9086 | 3.5932 | 121.8 | 16.12 +Output | 0.022525 | 0.027196 | 0.031414 | 2.2 | 0.23 +Modify | 0.10334 | 0.10795 | 0.11223 | 1.2 | 0.91 +Other | | 0.004525 | | | 0.04 + +Nlocal: 511.75 ave 529 max 502 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 7684.25 ave 7693 max 7668 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 490648 ave 507159 max 481313 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1962590 +Ave neighs/atom = 958.76404 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:13 diff --git a/src/.gitignore b/src/.gitignore index 12ab005cd4..cc6fc7ca0f 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -109,6 +109,30 @@ /pair_pace_extrapolation.cpp /pair_pace_extrapolation.h +/fix_lambda.cpp +/fix_lambda.h +/fix_lambda_thermostat.cpp +/fix_lambda_thermostat.h +/pair_lambda_input.cpp +/pair_lambda_input.h +/pair_lambda_input_csp.cpp +/pair_lambda_input_csp.h +/pair_eam_fs_apip.cpp +/pair_eam_fs_apip.h +/pair_eam_apip.cpp +/pair_eam_apip.h +/pair_lambda_zone.cpp +/pair_lambda_zone.h +/pair_pace_apip.cpp +/pair_pace_apip.h +/pair_pace_apip_precise.cpp +/pair_pace_apip_precise.h +/pair_pace_apip_fast.cpp +/pair_pace_apip_fast.h +/fix_apip_atom_weight.cpp +/fix_apip_atom_weight.h + + /pair_pod.cpp /pair_pod.h /eapod.cpp diff --git a/src/APIP/Install.sh b/src/APIP/Install.sh new file mode 100644 index 0000000000..fc47926882 --- /dev/null +++ b/src/APIP/Install.sh @@ -0,0 +1,73 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*pace[^ \t]* //' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(pace_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(pace_SYSLIB) |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(pace_SYSPATH) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ..\/..\/lib\/pace\/Makefile.lammps +' ../Makefile.package.settings + fi + +elif (test $1 = 0) then + + # The ML-PACE package depends also on the pace library. + # Remove in Makefiles only if there are no remaining includes from ML-PACE. + # grep searches also in kspace.cpp and thus returns no error. + if (test $(grep '#include "ace' ../*pace*.cpp | wc -l) = 0) then + + # update Makefiles + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*pace[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings + fi + + fi + +fi diff --git a/src/APIP/README b/src/APIP/README new file mode 100644 index 0000000000..c8fa19b69c --- /dev/null +++ b/src/APIP/README @@ -0,0 +1,8 @@ +The APIP package is based on the paper: + +David Immel, Ralf Drautz, Godehard Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 + +Example of how to use an adaptive-precision potential is provided in examples/PACKAGES/APIP . + +The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. +The installation of lib/pace is described in src/ML-PACE/README . diff --git a/src/APIP/fix_apip_atom_weight.cpp b/src/APIP/fix_apip_atom_weight.cpp new file mode 100644 index 0000000000..712ad3d4a1 --- /dev/null +++ b/src/APIP/fix_apip_atom_weight.cpp @@ -0,0 +1,539 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "fix_apip_atom_weight.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "group.h" +#include "modify.h" +#include "pair.h" +#include "timer.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), fixstore(nullptr), time_simple_extract_name(nullptr), + time_complex_extract_name(nullptr), time_lambda_extract_name(nullptr), + time_group_extract_name(nullptr), time_group_name(nullptr), fix_lambda(nullptr), + ap_timer(nullptr) +{ + if (narg < 9) error->all(FLERR, "Illegal fix balance command"); + + ap_timer = new APIPtimer(lmp); + + // set defaults + time_simple_atom = time_complex_atom = time_group_atom = time_lambda_atom = -1; + n_simple = n_complex = n_group = n_lambda = 0; + nevery = -1; + rescale_work = true; + + peratom_flag = 1; + size_peratom_cols = 0; // vector + + time_group_i = -1; + time_group_bit = 0; + + vector_flag = 1; + size_vector = 4; + extvector = 0; + + for (int i = 0; i < size_vector; i++) avg_time_atom[i] = 0; + + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + + if (strcmp(arg[4], "eam") == 0) { + time_simple_extract_name = utils::strdup("eam/apip:time_per_atom"); + } else if (strcmp(arg[4], "ace") == 0) { + time_simple_extract_name = utils::strdup("pace/apip/fast:time_per_atom"); + } else { + time_simple_atom = utils::numeric(FLERR, arg[4], false, lmp); + avg_time_atom[0] = time_simple_atom; + } + + if (strcmp(arg[5], "ace") == 0) { + time_complex_extract_name = utils::strdup("pace/apip:time_per_atom"); + } else { + time_complex_atom = utils::numeric(FLERR, arg[5], false, lmp); + avg_time_atom[1] = time_complex_atom; + } + + if (strcmp(arg[6], "lambda_input") == 0) { + time_group_extract_name = utils::strdup("lambda_input:time_per_atom"); + } else { + time_group_atom = utils::numeric(FLERR, arg[6], false, lmp); + avg_time_atom[2] = time_group_atom; + } + + if (strcmp(arg[7], "lambda/zone") == 0) { + time_lambda_extract_name = utils::strdup("lambda_zone:time_per_atom"); + } else { + time_lambda_atom = utils::numeric(FLERR, arg[7], false, lmp); + avg_time_atom[3] = time_lambda_atom; + } + + // read name of group + time_group_name = utils::strdup(arg[8]); + time_group_i = group->find(time_group_name); + if (time_group_i == -1) + error->all(FLERR, "apip_atom_weight: group {} does not exist", time_group_name); + time_group_bit = group->bitmask[time_group_i]; + + // parse remaining arguments + for (int iarg = 9; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "no_rescale") == 0) { + rescale_work = false; + } else { + error->all(FLERR, "apip_atom_weight: unknown argument {}", arg[iarg]); + } + } + + // check arguments + if (nevery < 1) error->all(FLERR, "apip_atom_weight: nevery > 0 required"); + if (!atom->lambda_required_flag) + error->all(FLERR, "apip_atom_weight: atomic style with lambda_required required"); + + if (time_simple_extract_name || time_complex_extract_name || time_group_extract_name || + time_lambda_extract_name) { + if (force->pair == nullptr) + error->all(FLERR, "apip_atom_weight: extract requires a defined pair style"); + } + + int useless_dim = -1; + void *extracted_ptr = nullptr; + + if (time_simple_extract_name) { + if (force->pair->extract(time_simple_extract_name, useless_dim) == nullptr) + error->all(FLERR, "apip_atom_weight: simple time cannot be extracted with {} from {}", + time_simple_extract_name, force->pair_style); + } else { + if (time_simple_atom <= 0) + error->all(FLERR, "apip_atom_weight: time_simple_atom needs to be positive instead of {}", + time_simple_atom); + } + + if (time_complex_extract_name) { + if (force->pair->extract(time_complex_extract_name, useless_dim) == nullptr) + error->all(FLERR, "apip_atom_weight: complex time cannot be extracted with {} from {}", + time_complex_extract_name, force->pair_style); + } else { + if (time_complex_atom <= 0) + error->all(FLERR, "apip_atom_weight: time_complex_atom needs to be positive instead of {}", + time_complex_atom); + } + + if (time_group_extract_name) { + if (force->pair->extract(time_group_extract_name, useless_dim) == nullptr) + error->all(FLERR, "apip_atom_weight: group time cannot be extracted with {} from {}", + time_group_extract_name, force->pair_style); + } else { + if (time_group_atom <= 0) + error->all(FLERR, "apip_atom_weight: time_group_atom needs to be positive instead of {}", + time_group_atom); + } + + if (time_lambda_extract_name) { + if (force->pair->extract(time_lambda_extract_name, useless_dim) == nullptr) + error->all(FLERR, "apip_atom_weight: lambda time cannot be extracted with {} from {}", + time_lambda_extract_name, force->pair_style); + } else { + if (time_lambda_atom <= 0) + error->all(FLERR, "apip_atom_weight: time_lambda_atom needs to be positive instead of {}", + time_lambda_atom); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "atomic load lambda:\n"); + if (time_simple_extract_name) + utils::logmesg(lmp, "\tfast potential: extract {}\n", time_simple_extract_name); + else + utils::logmesg(lmp, "\tfast potential: const {}\n", time_simple_atom); + if (time_complex_extract_name) + utils::logmesg(lmp, "\tprecise potential: extract {}\n", time_complex_extract_name); + else + utils::logmesg(lmp, "\tprecise potential: const {}\n", time_complex_atom); + if (time_group_extract_name) + utils::logmesg(lmp, "\tlambda_input: extract {}\n", time_group_extract_name); + else + utils::logmesg(lmp, "\tlambda_input: const {}\n", time_group_atom); + if (time_lambda_extract_name) + utils::logmesg(lmp, "\tlambda: extract {}\n", time_lambda_extract_name); + else + utils::logmesg(lmp, "\tlambda: const {}\n", time_lambda_atom); + } + + global_freq = nevery; + peratom_freq = nevery; +} + +/** + * Deconstructor. Delete allocated memory. + */ + +FixApipAtomWeight::~FixApipAtomWeight() +{ + delete ap_timer; + delete[] time_simple_extract_name; + delete[] time_complex_extract_name; + delete[] time_lambda_extract_name; + delete[] time_group_extract_name; + delete[] time_group_name; + + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + fixstore = nullptr; +} + +/** + * allocate per-particle weight storage via FixStoreAtom + * fix could already be allocated if fix balance is re-specified + */ + +void FixApipAtomWeight::post_constructor() +{ + std::string cmd; + cmd = id; + cmd += "LAMBDA_WEIGHT"; + fixstore = dynamic_cast(modify->get_fix_by_id(cmd)); + if (!fixstore) + fixstore = dynamic_cast(modify->add_fix(cmd + " all STORE/ATOM 1 0 0 1")); + + // do not carry weights with atoms during normal atom migration + fixstore->disable = 1; + vector_atom = fixstore->vstore; +} + +/** + * For lammps. + * @return mask + */ + +int FixApipAtomWeight::setmask() +{ + int mask = 0; + mask |= PRE_EXCHANGE; + mask |= PRE_FORCE; // for setup_pre_force only + mask |= END_OF_STEP; + return mask; +} + +/** + * Initialise calculated variables and setup timer objects. + */ + +void FixApipAtomWeight::init() +{ + int counter = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "apip_atom_weight") == 0) counter++; + } + if (counter > 1) error->all(FLERR, "More than one apip_atom_weight fix"); + + // get ptr to fix lambda + counter = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda") == 0) { + fix_lambda = modify->fix[i]; + counter++; + } + } + if (counter > 1) error->all(FLERR, "More than one fix lambda"); + + // This fix is evaluated in pre_exchange, but needs to be evaluated before load-balancing fixes. + for (auto ifix : modify->get_fix_list()) { + if (strcmp(id, ifix->id) == 0) { + // The remaining fixes are called after fix atom_load_lambda and ,thus, are not of interest. + break; + } else if (ifix->box_change == BOX_CHANGE_DOMAIN) { + error->all(FLERR, "apip_atom_weight: fix {} should come after fix {}", ifix->id, id); + } + } + + // check that group for time_group has not been deleted + if (time_group_name) { + time_group_i = group->find(time_group_name); + if (time_group_i == -1) + error->all(FLERR, "apip_atom_weight: group {} does not exist", time_group_name); + time_group_bit = group->bitmask[time_group_i]; + } + + ap_timer->init(); + + last_calc = -1; +} + +/** + * Set 1 as initial weight as no forces have been calculated yet. + */ + +void FixApipAtomWeight::setup_pre_exchange() +{ + // fix balance rebalances in setup_pre_exchange. + // setup_pre_exchange is called prior to force-calculations. + // Thus, there are no measured times yet. + // Fix balance with weight time 1.0 uses 1.0 as weight for each atom. + int i, nlocal; + double *weight; + + nlocal = atom->nlocal; + + weight = fixstore->vstore; + for (i = 0; i < nlocal; i++) weight[i] = 1; + + // store pointer to weight for lammps + vector_atom = fixstore->vstore; + // fix balance can move particles and the weight information is required + // at the end of the step for the dump output. + // Thus, weights need to migrate with atoms. + fixstore->disable = 0; +} + +/** + * Initial atom migration is done. + * The atoms do not need to migrate with atoms any more. + */ + +void FixApipAtomWeight::setup_pre_force(int /*vflag*/) +{ + fixstore->disable = 1; + // Atoms are with their weights now. + // -> update vector_atom + vector_atom = fixstore->vstore; +} + +/** + * Compute weight of particles for load balancing. + */ + +void FixApipAtomWeight::pre_exchange() +{ + if (update->ntimestep % peratom_freq != 0) { return; } + + calc_work_per_particle(); +} + +/** + * Update output pointer for output. + */ + +void FixApipAtomWeight::end_of_step() +{ + if (update->ntimestep % peratom_freq != 0) { return; } + + // The work is not calculated twice. + // Call a second time as pre_exchange is not called when there is no exchange. + calc_work_per_particle(); + + // weights should not migrate with atoms + fixstore->disable = 1; + vector_atom = fixstore->vstore; +} + +/** + * Calculate the work for a simple/complex atom. + * Times and number of atoms are extracted from pair styles. + * @note updates particle number and time variables of this class. + */ + +void FixApipAtomWeight::calc_work_per_particle() +{ + // calculating twice would destroy time measurements + if (update->ntimestep == last_calc) { return; } + last_calc = update->ntimestep; + + char *extract_name[4] = {time_simple_extract_name, time_complex_extract_name, + time_group_extract_name, time_lambda_extract_name}; + double *time_pa_ptr[4] = {&time_simple_atom, &time_complex_atom, &time_group_atom, + &time_lambda_atom}; + + double buffer[8]; + int useless_dim = -1; + + // extract times per atom from pair styles if required + + int counter = 0; + for (int i = 0; i < 4; i++) { + if (extract_name[i]) { + // get time per atom + *(time_pa_ptr[i]) = *((double *) force->pair->extract(extract_name[i], useless_dim)); + // save time per atom to buffer + if (*(time_pa_ptr[i]) < 0) { + // no calculations + buffer[counter] = buffer[counter + 1] = 0; + } else { + // save time per calculation + buffer[counter] = *(time_pa_ptr[i]); + buffer[counter + 1] = 1; + } + counter += 2; + } + } + + if (counter) { + // do not use averaged values for all processors since they depend on the number of neighbours + // (which can vary, e.g. at a surface + // -> only use global value if there is no local one + + MPI_Allreduce(MPI_IN_PLACE, buffer, counter, MPI_DOUBLE, MPI_SUM, world); + + for (int i = 3; i >= 0; i--) { + if (extract_name[i]) { + // calculate average over all processors + avg_time_atom[i] = buffer[counter - 1] > 0 ? buffer[counter - 2] / buffer[counter - 1] : 0; + // use average if there is no local value + if (*(time_pa_ptr[i]) < 0) *(time_pa_ptr[i]) = avg_time_atom[i]; + counter -= 2; + } + } + } + + //set weight for each particle + + double work_atom, *weight, **lambda_input_history; + int dim, *mask, *lambda_required; + + weight = fixstore->vstore; + mask = atom->mask; + lambda_required = atom->lambda_required; + + // get lambda(time averaged lambda input) + lambda_input_history = (double **) fix_lambda->extract("fix_lambda:lambda_input_history", dim); + const int histlen_lambda_input = + *((int *) fix_lambda->extract("fix_lambda:lambda_input_history_len", dim)); + if (lambda_input_history == nullptr || histlen_lambda_input < 1) + error->all(FLERR, "apip_atom_weight: extracting fix_lambda:lambda_input_history failed"); + + int nlocal = atom->nlocal; + // assume a homogeneous time per simple and complex particle + n_simple = n_complex = n_group = n_lambda = 0; + for (int i = 0; i < nlocal; i++) { + work_atom = 0; + if (lambda_required[i] & LambdaRequired::SIMPLE) { + work_atom += time_simple_atom; + n_simple++; + } + if (lambda_required[i] & LambdaRequired::COMPLEX) { + work_atom += time_complex_atom; + n_complex++; + } + if (mask[i] & time_group_bit) { + work_atom += time_group_atom; + n_group++; + } + if (lambda_input_history[i][histlen_lambda_input + 1] != 1) { + work_atom += time_lambda_atom; + n_lambda++; + } + weight[i] = work_atom; + } + + if (rescale_work) { + // calculate sum of vector work + double work_atoms = 0; + for (int i = 0; i < nlocal; i++) work_atoms += weight[i]; + // calculate rescale factor + double rescale_factor = ap_timer->get_work() / work_atoms; + // apply rescale factor + for (int i = 0; i < nlocal; i++) weight[i] *= rescale_factor; + } + + // store pointer to weight for lammps + vector_atom = fixstore->vstore; + // weights need to migrate with atoms + fixstore->disable = 0; +} + +/** + * Provide average compute times for the output. + * 1st: time per simple atom + * 2nd: time per complex atom + * 3rd: time per lambda_input calculation + * 4th: time per lambda calculation + */ + +double FixApipAtomWeight::compute_vector(int i) +{ + if (i < size_vector) return avg_time_atom[i]; + return 0; +} + +/** + * Set everything to zero. + * @param[in] lmp lammps to get the Pointers class + */ + +APIPtimer::APIPtimer(LAMMPS *lmp) : Pointers(lmp) +{ + for (int i = 0; i < 4; i++) { + time[i] = 0; + time_interval[i] = 0; + } +} + +/** + * Reset times to zero. + */ + +void APIPtimer::init() +{ + // do not use set_time(); + // lammps resets the timers to zero, but the timers are not zero at timer initialisation time + for (int i = 0; i < 4; i++) { + time[i] = 0; + time_interval[i] = 0; + } +} + +/** + * Save values of lammps timers. + * @note sets time + */ + +void APIPtimer::set_time() +{ + time[0] = timer->get_wall(Timer::PAIR); + time[1] = timer->get_wall(Timer::NEIGH); + time[2] = timer->get_wall(Timer::BOND); + time[3] = timer->get_wall(Timer::KSPACE); +} + +/** + * Get time work since last call. + * @note sets time and time_interval + * @return work + */ + +double APIPtimer::get_work() +{ + double work = 0; + // store old times + for (int i = 0; i < 4; i++) time_interval[i] = -time[i]; + set_time(); + // calculate differences to new times + for (int i = 0; i < 4; i++) { + time_interval[i] += time[i]; + work += time_interval[i]; + } + // add constant time to prevent balancing with numerically zero + // e.g. (for few atoms per processor and balancing every step) + return work + 0.1; +} diff --git a/src/APIP/fix_apip_atom_weight.h b/src/APIP/fix_apip_atom_weight.h new file mode 100644 index 0000000000..fae69e7297 --- /dev/null +++ b/src/APIP/fix_apip_atom_weight.h @@ -0,0 +1,106 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(apip_atom_weight,FixApipAtomWeight); +// clang-format on +#else + +#ifndef LMP_FIX_APIP_ATOM_WEIGHT_H +#define LMP_FIX_APIP_ATOM_WEIGHT_H + +#include "fix.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +/** + * Small wrapper for the lammps timers to get time intervals. + */ + +class APIPtimer : protected Pointers { + public: + APIPtimer(class LAMMPS *); + void init(); + double get_work(); + + private: + double time[4]; ///< value of lammps timers + double time_interval[4]; ///< time interval between two calls + + void set_time(); +}; + +/** + * Fix to compute an atomic wegiht that can be used to load-balance an adaptive-precision potential. + */ + +class FixApipAtomWeight : public Fix { + public: + FixApipAtomWeight(class LAMMPS *, int, char **); + ~FixApipAtomWeight() override; + int setmask() override; + void post_constructor() override; + void init() override; + void end_of_step() override; + void pre_exchange() override; + void setup_pre_exchange() override; + void setup_pre_force(int) override; + double compute_vector(int) override; + + private: + bigint last_calc; ///< last timestep in which weights were calculated + + // user set variables + + // clang-format off + bool rescale_work; ///< rescale total work of all atoms according to our model to the measured total work + char * time_simple_extract_name; ///< argument for pair->extract to get the simple per_atom_time + char * time_complex_extract_name; ///< argument for pair->extract to get the complex per_atom_time + char * time_group_extract_name; ///< argument for pair->extract to get the time independent of lambda + char * time_lambda_extract_name; ///< argument for pair->extract to get the time for lambda max calculation + char * time_group_name; ///< name of group corresponding to time_group_extract_name + int time_group_i; ///< id of group corresponding to time_group_extract_name + int time_group_bit; ///< groupbit corresponding to time_group_extract_name + // clang-format on + + // calculated variables + + double time_simple_atom; ///< time per particle of simple pair style + double time_complex_atom; ///< time per particle of precise pair style + double time_group_atom; ///< time per particle independent of lambda + double time_lambda_atom; ///< time per atom with non-simple lambda_own + int n_simple; ///< number of simple particles before load balancing z + int n_complex; ///< number of complex particles before load balancing z + int n_group; ///< number of group particles before load balancing z + int n_lambda; ///< numebr of own_complex particles before load balancing z + + double avg_time_atom[4]; ///< global average of per atom times per type + + // class pointers + + class FixStoreAtom *fixstore; ///< per-atom weights are stored in FixStore + class APIPtimer *ap_timer; ///< wrapper for lammps timers + class Fix *fix_lambda; ///< ptr to fix_lambda to extract information + + void calc_work_per_particle(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/fix_lambda.cpp b/src/APIP/fix_lambda.cpp new file mode 100644 index 0000000000..16a70515dd --- /dev/null +++ b/src/APIP/fix_lambda.cpp @@ -0,0 +1,782 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "fix_lambda.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "group.h" +#include "memory.h" +#include "modify.h" +#include "pair.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +static const char cite_fix_lambda_c[] = + "fix lambda command: doi.org/10.1063/5.0245877\n\n" + "@Article{Immel25,\n" + " author = {Immel, David and Drautz, Ralf and Sutmann, Godehard},\n" + " title = {Adaptive-precision potentials for large-scale atomistic simulations},\n" + " journal = {The Journal of Chemical Physics},\n" + " volume = {162},\n" + " number = {11},\n" + " pages = {114119},\n" + " year = {2025}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixLambda::FixLambda(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), peratom_stats(nullptr), group_name_simple(nullptr), + group_name_complex(nullptr), group_name_ignore_lambda_input(nullptr), fixstore(nullptr), + fixstore2(nullptr), pair_lambda_input(nullptr), pair_lambda_zone(nullptr) +{ + if (lmp->citeme) lmp->citeme->add(cite_fix_lambda_c); + + // set defaults + threshold_lo = threshold_hi = threshold_width = -1; + cut_lo = 4.0; + cut_hi = 12.0; + lambda_non_group = 1; // simple + history_last = history2_last = -1; + history_length = history2_length = 100; + history_used = history2_used = 0; + min_delta_lambda = 0; + + group_bit_simple = group_bit_complex = group_bit_ignore_lambda_input = 0; + + // output + peratom_flag = 0; + peratom_freq = -1; // default from fix.cpp + dump_history_flag = false; + size_peratom_cols = 5; + invoked_history_update = invoked_history2_update = -1; + + if (narg < 4) error->all(FLERR, "fix lambda requires two arguments"); + threshold_lo = utils::numeric(FLERR, arg[3], false, lmp); + threshold_hi = utils::numeric(FLERR, arg[4], false, lmp); + threshold_width = threshold_hi - threshold_lo; + + // parse remaining arguments + for (int iarg = 5; iarg < narg; iarg++) { + if (strcmp(arg[iarg], "time_averaged_zone") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR, "fix lambda: time_averaged_zone requires four arguments"); + cut_lo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + cut_hi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + history_length = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); + history2_length = utils::inumeric(FLERR, arg[iarg + 4], false, lmp); + iarg += 4; + } else if (strcmp(arg[iarg], "min_delta_lambda") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "fix lambda: min_delta_lambda requires one argument"); + min_delta_lambda = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 1; + } else if (strcmp(arg[iarg], "lambda_non_group") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "fix lambda: lambda_non_group requires an argument"); + if (strcmp(arg[iarg + 1], "precise") == 0) { + lambda_non_group = 0; + } else if (strcmp(arg[iarg + 1], "fast") == 0) { + lambda_non_group = 1; + } else { + lambda_non_group = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + if (lambda_non_group < 0 || lambda_non_group > 1) + error->all(FLERR, "fix lambda: Illegal value of lambda_non_group"); + } + iarg++; + } else if (strcmp(arg[iarg], "store_atomic_stats") == 0) { + peratom_flag = 1; + } else if (strcmp(arg[iarg], "dump_atomic_history") == 0) { + peratom_flag = 1; + dump_history_flag = true; + } else if (strcmp(arg[iarg], "group_fast") == 0) { + // read name of group + group_name_simple = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_simple); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_simple); + group_bit_simple = group->bitmask[tmp]; + iarg++; + } else if (strcmp(arg[iarg], "group_precise") == 0) { + // read name of group + group_name_complex = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_complex); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_complex); + group_bit_complex = group->bitmask[tmp]; + iarg++; + } else if (strcmp(arg[iarg], "group_ignore_lambda_input") == 0) { + // read name of group + group_name_ignore_lambda_input = utils::strdup(arg[iarg + 1]); + int tmp = group->find(group_name_ignore_lambda_input); + if (tmp == -1) + error->all(FLERR, "fix lambda: group {} does not exist", group_name_ignore_lambda_input); + group_bit_ignore_lambda_input = group->bitmask[tmp]; + iarg++; + } else + error->all(FLERR, "fix lambda: unknown argument {}", arg[iarg]); + } + cut_hi_sq = cut_hi * cut_hi; + cut_width = cut_hi - cut_lo; + + // verify arguments + if (threshold_lo > threshold_hi || threshold_lo < 0) + error->all(FLERR, "fix lambda: Illegal or missing threshold values"); + if (min_delta_lambda < 0) + error->all(FLERR, "fix lambda: min_delta_lambda >= 0 required instead of {}", min_delta_lambda); + + if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda: Illegal cutoff values"); + if (history_length < 2 || history2_length < 2) + error->all(FLERR, "fix lambda: history_length > 1 required"); + + if (comm->me == 0 && ((group_bit_simple != 0) || (group_bit_complex != 0)) && + group_bit_ignore_lambda_input == 0) + error->warning(FLERR, + "group_ignore_lambda_input should be used to prevent the calculation of " + "lambda_input for atoms that are in the groups group_fast and group_precise."); + + if (!atom->lambda_const_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda_const."); + } + if (!atom->lambda_flag) { error->all(FLERR, "fix lambda requires atomic style with lambda."); } + if (!atom->lambda_input_flag) { + error->all(FLERR, "fix lambda requires atomic style with lambda_input."); + } + + comm_forward = 2; // up to two doubles per atom + comm_forward_flag = FORWARD_TA; + + restart_global = 1; + + if (peratom_flag) { + + if (dump_history_flag) size_peratom_cols += history_length + history2_length + 2; + + peratom_freq = 1; + // zero the array since dump may access it on timestep 0 + // zero the array since a variable may access it before first run + + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda:peratom_stats"); + array_atom = peratom_stats; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < size_peratom_cols; j++) peratom_stats[i][j] = 0; + } +} + +/* ---------------------------------------------------------------------- + modify cutoff setings +------------------------------------------------------------------------- */ + +int FixLambda::modify_param(int narg, char **arg) +{ + cut_lo = utils::numeric(FLERR, arg[0], false, lmp); + cut_hi = utils::numeric(FLERR, arg[1], false, lmp); + cut_hi_sq = cut_hi * cut_hi; + cut_width = cut_hi - cut_lo; + + if (cut_lo < 0 || cut_hi < cut_lo) error->all(FLERR, "fix lambda: Illegal cutoff values"); + + if (force->pair->cutforce < cut_hi) + error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); + + return 2; +} + +/* ---------------------------------------------------------------------- */ + +FixLambda::~FixLambda() +{ + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + if (fixstore2 && modify->nfix) modify->delete_fix(fixstore2->id); + fixstore = fixstore2 = nullptr; + + memory->destroy(peratom_stats); + + delete[] group_name_simple; + delete[] group_name_complex; + delete[] group_name_ignore_lambda_input; +} + +/* ---------------------------------------------------------------------- */ + +int FixLambda::setmask() +{ + int mask = 0; + mask |= POST_INTEGRATE; + mask |= PRE_FORCE; // for setup_pre_force only + if (peratom_flag) mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambda::init() +{ + if (force->pair == nullptr) error->all(FLERR, "Fix lambda requires a pair style be defined"); + + // only one fix lambda + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda") == 0) count++; + } + if (count > 1) error->all(FLERR, "More than one fix lambda."); + + // warn if there is no fix lambda_thermostat + if (comm->me == 0 && modify->get_fix_by_style("lambda_thermostat").size() == 0) + error->warning( + FLERR, + "The energy is not conserved when lambda changes as fix lambda_thermostat is not used."); + + Pair *pair_tmp; + // lambda_input + pair_tmp = force->pair_match("lambda_input/", 0); + if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda_input`"); + pair_lambda_input = (PairLambdaInput *) pair_tmp; + // lambda/zone + pair_tmp = force->pair_match("lambda/zone", 1); + if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda`"); + pair_lambda_zone = (PairLambdaZone *) pair_tmp; + + if (force->pair->cutforce < cut_hi) + error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); + + if (strcmp(atom->atom_style, "apip")) error->all(FLERR, "fix lambda requires atom style apip"); + + // check that groups have not been deleted + if (group_name_simple) { + int tmp = group->find(group_name_simple); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_simple); + group_bit_simple = group->bitmask[tmp]; + } + if (group_name_complex) { + int tmp = group->find(group_name_complex); + if (tmp == -1) error->all(FLERR, "fix lambda: group {} does not exist", group_name_complex); + group_bit_complex = group->bitmask[tmp]; + } + if (group_name_ignore_lambda_input) { + int tmp = group->find(group_name_ignore_lambda_input); + if (tmp == -1) + error->all(FLERR, "fix lambda: group {} does not exist", group_name_ignore_lambda_input); + group_bit_ignore_lambda_input = group->bitmask[tmp]; + } +} + +/** + * allocate per-particle storage for past cs values via FixStoreAtom + * fix could already be allocated if fix lambda is re-specified + */ + +void FixLambda::post_constructor() +{ + std::string cmd, cmd2; + cmd = id; + cmd2 = id; + cmd += "LAMBDA_INPUT_HISTORY"; + cmd2 += "LAMBDA_HISTORY"; + + // delete existing fix store if existing + fixstore = dynamic_cast(modify->get_fix_by_id(cmd)); + fixstore2 = dynamic_cast(modify->get_fix_by_id(cmd2)); + // check nfix in case all fixes have already been deleted + if (fixstore && modify->nfix) modify->delete_fix(fixstore->id); + if (fixstore2 && modify->nfix) modify->delete_fix(fixstore2->id); + fixstore = nullptr; + + // create new FixStoreAtom + // store history_length of last values and the sum over all values + char history_length_str[40], history2_length_str[40]; + sprintf(history_length_str, "%d", history_length + 2); // lambda_input + sprintf(history2_length_str, "%d", history2_length + 1); // lambda + + // arguments of peratom: + // first: 1 -> store in restart file + // second: number of doubles to store per atom + cmd += " all STORE/ATOM "; + cmd2 += " all STORE/ATOM "; + cmd += history_length_str; // n1 + cmd2 += history2_length_str; // n1 + cmd += " 0 0 1"; // n2 gflag rflag + cmd2 += " 0 0 1"; // n2 gflag rflag + fixstore = dynamic_cast(modify->add_fix(cmd)); + fixstore2 = dynamic_cast(modify->add_fix(cmd2)); + + // carry weights with atoms during normal atom migration + fixstore->disable = 0; + fixstore2->disable = 0; +} + +/** + * Calculate lambda for initial atoms if required. + * If required, this includes communication. + */ + +void FixLambda::setup_pre_force(int /*vflag*/) +{ + // lambda, lambda_input, lambda_input_ta and lambda_const are written to restart files. + + // Calculate lambda_input in pair style. + pair_lambda_input->calculate_lambda_input(); + // Update lambda_input_history with lambda_input. + update_lambda_input_history(); + // calculate and communicate lambda_input_ta to neighbours + communicate_lambda_input_ta(); + // calculate lambda max with lambda_input_ta of own and ngh atoms + pair_lambda_zone->calculate_lambda(); + // update lambda_history with calculated lambda_input_ta, set lambda, set lambda_input_ta to lambda(own ta lambda_input) + post_integrate(); + // set initial lambda_const if required, communicate lambda and lambda_const to neighbours + comm_forward_lambda(); + // pair_lambda_zone->calculate_lambda is again called as default setup force calculation + // -> communicate lambda_input_ta again to have an appropriate input for this "force" calculation + // increase invoked update to prevent double values + communicate_lambda_input_ta(); + + // just to be sure + write_peratom_stats(); +} + +/** + * The new lambda is stored for own atoms in lambda_input_ta since the last force calculation. + * Update lambda and lambda_const with the running average including the new lambda. + */ + +void FixLambda::post_integrate() +{ + double *lambda, *lambda_const, *lambda_input_ta; + + lambda = atom->lambda; + lambda_const = atom->lambda_const; + lambda_input_ta = atom->lambda_input_ta; + + update_lambda_history(); // update running average of lambda with lambda_input_ta + get_lambda_average(); // and copy running average to lambda_input_ta + + // use lambda_input_ta to set lambda max + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + lambda_const[i] = lambda[i]; + lambda[i] = lambda_input_ta[i]; + // prevent useless fluctuations in the switching zone just due to atomic fluctuations + // the values 0 and 1 are always permitted to prevent atoms from keeping a lambda of epsilon forever + if (fabs(lambda[i] - lambda_const[i]) < min_delta_lambda && lambda[i] != 1 && lambda[i] != 0) + lambda[i] = lambda_const[i]; + } + + // set lambda_input_ta to own lambda for new lambda calculation with pair_lambda_zone.cpp + calculate_lambda_input_ta(); +} + +/** + * write stats at end of step + */ + +void FixLambda::end_of_step() +{ + write_peratom_stats(); +} + +/** + * The new calculated lambda is stored in lambda. + * Exchange lambda and lambda_const with neighbours. + * Use only in setup_pre_force. + */ + +void FixLambda::comm_forward_lambda() +{ + if (history2_used == 1) { + // There is only one one calculated lambda. + // -> This is the first lambda calculation. + // -> set lambda_const to lambda since there is no previous lambda + double *lambda, *lambda_const; + int nlocal; + + lambda = atom->lambda; + lambda_const = atom->lambda_const; + nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { lambda_const[i] = lambda[i]; } + } + + comm_forward_flag = FORWARD_MAX; + comm->forward_comm(this); +} + +/** + * write per atom stats + */ + +void FixLambda::write_peratom_stats() +{ + if (!peratom_flag) return; + + int i, j, nlocal; + double **lambda_input_history, **lambda_history; + + nlocal = atom->nlocal; + lambda_input_history = fixstore->astore; + lambda_history = fixstore2->astore; + + // grow stats array if required + if (atom->nmax > nmax_stats) { + memory->destroy(peratom_stats); + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda:peratom_stats"); + array_atom = peratom_stats; + } + + for (i = 0; i < nlocal; i++) { + peratom_stats[i][0] = lambda_input_history[i][history_last]; // lambda_input now + peratom_stats[i][1] = + lambda_input_history[i][history_length] / history_used; // lambda_input averaged + peratom_stats[i][2] = + lambda_input_history[i][history_length + 1]; // lambda of own ta lambda_input + peratom_stats[i][3] = lambda_history[i][history2_last]; // lambda max now + peratom_stats[i][4] = + lambda_history[i][history2_length] / history2_used; // lambda max averaged + } + + if (dump_history_flag) { + for (i = 0; i < nlocal; i++) { + // include lambda_input sum -> <= history_length + for (j = 0; j <= history_length; j++) { + peratom_stats[i][j + 5] = lambda_input_history[i][j]; // lambda_input history + } + for (j = 0; j <= history2_length; j++) { + peratom_stats[i][j + 6 + history_length] = lambda_history[i][j]; // lambda_input history + } + } + } +} + +/** + * Update running average of lambda_input. + */ + +void FixLambda::update_lambda_input_history() +{ + if (invoked_history_update == update->ntimestep) return; + invoked_history_update = update->ntimestep; + + double *lambda_input, **lambda_input_history; + int *mask; + int nlocal; + + lambda_input = atom->lambda_input; + mask = atom->mask; + lambda_input_history = fixstore->astore; + nlocal = atom->nlocal; + + // update stats about written values + history_last = (history_last + 1) % history_length; + history_used = std::min(history_used + 1, history_length); + + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { + lambda_input_history[i][history_length + 1] = lambda_non_group; + continue; + } + + // lambda_input_history[particle_number][history_number] + // history_number: + // 0 - history_length - 1 : single lambda_input of past time step + // history_length : sum of all stored past lambda_input values + // history_length + 1 : lambda(time averaged lambda_input) + + // subtract the lambda_input to be overwritten from sum + lambda_input_history[i][history_length] -= lambda_input_history[i][history_last]; + // store new lambda_input value + lambda_input_history[i][history_last] = lambda_input[i]; + // add the new lambda_input to sum + lambda_input_history[i][history_length] += lambda_input_history[i][history_last]; + + // calculate lambda of new time average + + if (group_name_complex && (mask[i] & group_bit_complex)) { + // hard code complex with highest priority + lambda_input_history[i][history_length + 1] = 0; + } else if (group_name_simple && (mask[i] & group_bit_simple)) { + // hard code simple with second highest priority + lambda_input_history[i][history_length + 1] = 1; + } else if ((mask[i] & groupbit) && + !(group_name_ignore_lambda_input && (mask[i] & group_bit_ignore_lambda_input))) { + // calculate lambda based on lambda_input + lambda_input_history[i][history_length + 1] = + switching_function_poly(lambda_input_history[i][history_length] / history_used); + } else { + lambda_input_history[i][history_length + 1] = lambda_non_group; + } + } +} + +/** + * Update running average of lambda with lambda_input_ta. + */ + +void FixLambda::update_lambda_history() +{ + if (invoked_history2_update == update->ntimestep) return; + invoked_history2_update = update->ntimestep; + + double *lambda_input_ta, **lambda_history, **lambda_input_history; + int *mask; + int nlocal; + + lambda_input_ta = atom->lambda_input_ta; + mask = atom->mask; + lambda_history = fixstore2->astore; + lambda_input_history = fixstore->astore; + nlocal = atom->nlocal; + + // update stats about written values + history2_last = (history2_last + 1) % history2_length; + history2_used = std::min(history2_used + 1, history2_length); + + int tmp = 0; + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + + // lambda_history[particle_number][history2_number] + // history2_number: + // 0 - history2_length - 1 : lambda of past time step + // history2_length : sum of all stored past lambda values + + // subtract the lambda to be overwritten from sum + lambda_history[i][history2_length] -= lambda_history[i][history2_last]; + // store new lambda_input value + lambda_history[i][history2_last] = lambda_input_ta[i]; + // add the new lambda_input to sum + lambda_history[i][history2_length] += lambda_history[i][history2_last]; + } +} + +/** + * Copy running average of lambda to lambda_input_ta. + */ + +void FixLambda::get_lambda_average() +{ + double *lambda_input_ta, **lambda_history, avg; + int *mask, nlocal; + + mask = atom->mask; + nlocal = atom->nlocal; + lambda_history = fixstore2->astore; + lambda_input_ta = atom->lambda_input_ta; + + // recalculate history sum to limit floating point issues since only changes of the sum are tracked + if (history2_last == history2_length - 1) { + double sum; + for (int i = 0; i < nlocal; i++) { + sum = 0; + for (int j = 0; j < history2_length; j++) sum += lambda_history[i][j]; + lambda_history[i][history2_length] = sum; + } + } + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + // avg is a division and not exactly 1 or 0 + // exact values are required otherwise many useless complex calculations follow since avg = 1 - epsilon < 1 + // -> hard code zero and one if required + avg = lambda_history[i][history2_length] / history2_used; + if (avg > 0.9999) + lambda_input_ta[i] = 1; // simple + else if (avg < 0.0001) + lambda_input_ta[i] = 0; // complex + else + lambda_input_ta[i] = avg; // switching + } + } +} + +/** + * calculate lambda_input_ta for own atoms + */ + +void FixLambda::calculate_lambda_input_ta() +{ + int i, nlocal; + int *mask; + double *lambda_input_ta = atom->lambda_input_ta; + + nlocal = atom->nlocal; + mask = atom->mask; + + // store time averaged lambda_input for own atoms + double **lambda_input_history = fixstore->astore; + for (i = 0; i < nlocal; i++) { lambda_input_ta[i] = lambda_input_history[i][history_length + 1]; } +} + +/* ---------------------------------------------------------------------- + Compute temporary lambda for owned atoms based on lambda_input_history of owned atoms. + Save this temporary lambda as lambda_input_ta and send it to neighbours. +------------------------------------------------------------------------- */ + +void FixLambda::communicate_lambda_input_ta() +{ + calculate_lambda_input_ta(); + + // lambda_input_ta is known only for own atoms + // -> exchange lambda_input_ta + comm_forward_flag = FORWARD_TA; + comm->forward_comm(this); +} + +// helper function +// similar to cutoff_func_poly in ace_radial.cpp +// compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function +// the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region +double FixLambda::switching_function_poly(double input) +{ + // calculate lambda + if (input <= threshold_lo) { + return 1; + } else if (input >= threshold_hi) { + return 0; + } else { + double deltatmp = 1 - 2 * (1 + (input - threshold_hi) / (threshold_width)); + return 0.5 + 7.5 / 2. * (deltatmp / 4. - pow(deltatmp, 3) / 6. + pow(deltatmp, 5) / 20.); + } +} + +/** + * Send lambda to neighbours. + */ + +int FixLambda::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, m; + double *lambda_input_ta = atom->lambda_input_ta; + m = 0; + + if (comm_forward_flag == FORWARD_TA) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = lambda_input_ta[j]; + } + } else if (comm_forward_flag == FORWARD_MAX) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = atom->lambda[j]; + buf[m++] = atom->lambda_const[j]; + } + } + + return m; +} + +/** + * Recv lambda from neighbours. + */ + +void FixLambda::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last; + double *lambda_input_ta = atom->lambda_input_ta; + + m = 0; + last = first + n; + if (comm_forward_flag == FORWARD_TA) { + for (i = first; i < last; i++) { lambda_input_ta[i] = buf[m++]; } + } else if (comm_forward_flag == FORWARD_MAX) { + for (i = first; i < last; i++) { + atom->lambda[i] = buf[m++]; + atom->lambda_const[i] = buf[m++]; + } + } +} + +/** + * store scalar history information + */ + +void FixLambda::write_restart(FILE *fp) +{ + int timesteps_since_invoked_history_update = update->ntimestep - invoked_history_update; + int timesteps_since_invoked_history2_update = update->ntimestep - invoked_history2_update; + + int n = 0; + double list[8]; + list[n++] = history_length; + list[n++] = history_used; + list[n++] = history_last; + list[n++] = timesteps_since_invoked_history_update; + list[n++] = history2_length; + list[n++] = history2_used; + list[n++] = history2_last; + list[n++] = timesteps_since_invoked_history2_update; + + if (comm->me == 0) { + int size = n * sizeof(double); + fwrite(&size, sizeof(int), 1, fp); + fwrite(list, sizeof(double), n, fp); + } +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixLambda::restart(char *buf) +{ + int timesteps_since_invoked_history_update, history_length_br, + timesteps_since_invoked_history2_update, history2_length_br; + bigint next_file_write_calculated; + + int n = 0; + auto list = (double *) buf; + + history_length_br = static_cast(list[n++]); + history_used = static_cast(list[n++]); + history_last = static_cast(list[n++]); + invoked_history_update = update->ntimestep - (static_cast(list[n++])); + history2_length_br = static_cast(list[n++]); + history2_used = static_cast(list[n++]); + history2_last = static_cast(list[n++]); + invoked_history2_update = update->ntimestep - (static_cast(list[n++])); + + // simple comparisons first + if (history_length != history_length_br) + error->all(FLERR, "fix lambda: history_length = {} != {} = history_length_before_restart", + history_length, history_length_br); + if (history2_length != history2_length_br) + error->all(FLERR, "fix lambda: history2_length = {} != {} = history2_length_before_restart", + history2_length, history2_length_br); +} + +/** + * extract lambda(time averaged lambda_input) and lambda_input_history_len + */ + +void *FixLambda::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "fix_lambda:lambda_input_history") == 0 && fixstore) { return fixstore->astore; } + dim = 0; + if (strcmp(str, "fix_lambda:lambda_input_history_len") == 0) { return &history_length; } + if (strcmp(str, "fix_lambda:cut_lo") == 0) { return &cut_lo; } + if (strcmp(str, "fix_lambda:cut_hi") == 0) { return &cut_hi; } + if (strcmp(str, "fix_lambda:cut_hi_sq") == 0) { return &cut_hi_sq; } + if (strcmp(str, "fix_lambda:cut_width") == 0) { return &cut_width; } + if (strcmp(str, "fix_lambda:lambda_non_group") == 0) { return &lambda_non_group; } + return nullptr; +} diff --git a/src/APIP/fix_lambda.h b/src/APIP/fix_lambda.h new file mode 100644 index 0000000000..d932120f52 --- /dev/null +++ b/src/APIP/fix_lambda.h @@ -0,0 +1,108 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(lambda,FixLambda); +// clang-format on +#else + +#ifndef LMP_FIX_LAMBDA_H +#define LMP_FIX_LAMBDA_H + +#include "fix.h" +#include "pair_lambda_input.h" +#include "pair_lambda_zone.h" + +namespace LAMMPS_NS { + +class FixLambda : public Fix { + friend class PairLambdaInput; + friend class PairLambdaZone; + + public: + FixLambda(class LAMMPS *, int, char **); + ~FixLambda() override; + int modify_param(int, char **) override; + void init() override; + int setmask() override; + void post_constructor() override; + void setup_pre_force(int) override; + void post_integrate() override; + void end_of_step() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + void write_restart(FILE *) override; + void restart(char *) override; + void *extract(const char *, int &) override; + + private: + enum { FORWARD_MAX, FORWARD_TA }; + int comm_forward_flag; // flag that determines which variables are communicated in comm forward + + class PairLambdaInput *pair_lambda_input; + class PairLambdaZone *pair_lambda_zone; + + double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 + double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 + double cut_width; ///< cut_hi - cut_lo + double cut_hi_sq; ///< cut_hi_sq * cut_hi_sq + double threshold_lo; ///< threshold above which the fast potential starts to be turned off + double threshold_hi; ///< threshold above which the fast potential is turned off completely + double threshold_width; ///< threshold_hi - threshold_lo + double min_delta_lambda; ///< minimum steps size of lambda + + double lambda_non_group; ///< lambda for atoms that are not in the group of this fix + + int history_length; ///< number of steps of which lambda_input is sterd at max + int history_used; ///< number of steps of which lambda_input is currently stored + int history_last; ///< index of last written lambda_input value + class FixStoreAtom *fixstore; ///< ptr to stored lambda_input values + + int history2_length; ///< number of steps of which lambda is stored at max + int history2_used; ///< number of steps of which lambda is currently stored + int history2_last; ///< index of last written lambda value + class FixStoreAtom *fixstore2; ///< ptr to stored lambda values + + double switching_function_poly(double); + + bigint invoked_history_update; ///< last timestep with stored history + bigint invoked_history2_update; ///< last timestep with stored history + bool dump_history_flag; ///< dump whole stored history (for debugging) + + int group_bit_simple; ///< hard coded simple atoms + int group_bit_complex; ///< hard coded complex atoms + int group_bit_ignore_lambda_input; ///< ignore lambda_input of this group + char *group_name_simple; ///< hard coded simple atoms + char *group_name_complex; ///< hard coded complex atoms + char *group_name_ignore_lambda_input; ///< ignore lambda_input of this group + + int nmax_stats; ///< number of allocated atoms for peratom_stats + double **peratom_stats; ///< returned peratom vector + + void calculate_lambda_input_ta(); + void comm_forward_lambda(); + void write_peratom_stats(); + void update_lambda_input_history(); + void communicate_lambda_input_ta(); + void get_lambda_average(); + void update_lambda_history(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/fix_lambda_thermostat.cpp b/src/APIP/fix_lambda_thermostat.cpp new file mode 100644 index 0000000000..7a6f663c0d --- /dev/null +++ b/src/APIP/fix_lambda_thermostat.cpp @@ -0,0 +1,630 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ +#include "fix_lambda_thermostat.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "my_page.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_park.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define PGDELTA 1 + +/* ---------------------------------------------------------------------- */ + +FixLambdaThermostat::FixLambdaThermostat(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), list(nullptr), energy_change_atom(nullptr), peratom_stats(nullptr), + local_numneigh(nullptr), local_firstneigh(nullptr), ipage(nullptr), jlist_copy(nullptr) +{ + // set global options for fix class + + vector_flag = 1; + size_vector = 6; + extvector = 0; + + // set default vaues + dtf = 0; + update_stats = false; + int seed = 42; + rescaling_N_neighbours = 200; + // output + peratom_flag = 0; + peratom_freq = -1; // default from fix.cpp + size_peratom_cols = 4; + + // parse arguments + for (int iarg = 3; iarg < narg; iarg++) { + + if (strcmp(arg[iarg], "seed") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "fix lambda_thermostat: seed requires one argument"); + seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat seed <= 0"); } + iarg++; + + } else if (strcmp(arg[iarg], "store_atomic_forces") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat: store_atomic_forces requires one argument"); + peratom_flag = 1; + peratom_freq = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (peratom_freq < 1) + error->all(FLERR, "fix lambda_thermostat: frequency of store_atomic_forces < 1"); + iarg++; + + } else if (strcmp(arg[iarg], "N_rescaling") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "fix lambda_thermostat: mode number requires one argument"); + rescaling_N_neighbours = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 1; + + } else + error->all(FLERR, "fix lambda_thermostat: unknown argument {}", arg[iarg]); + } + + // error checks + + if (!atom->e_simple_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with e_simple."); + } + if (!atom->e_complex_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with e_complex."); + } + if (!atom->lambda_const_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with lambda_const."); + } + if (!atom->lambda_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with lambda."); + } + if (!atom->f_const_lambda_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with f_const_lambda."); + } + if (!atom->f_dyn_lambda_flag) { + error->all(FLERR, "fix lambda_thermostat requires atomic style with f_dyn_lambda."); + } + if (rescaling_N_neighbours <= 1) + error->all(FLERR, "fix lambda_thermostat: rescaling_N_neighbours <= 1"); + + // rng for shuffle + random_mt = std::mt19937(seed); + + // init output values + energy_change_kin = energy_change_pot = 0; + nmax_energy = 0; + + reduceflag = 0; + for (int i = 0; i < size_vector; i++) { outvec[i] = 0; } + sum_energy_change = sum_energy_violation = 0; + n_energy_violation = n_energy_differences = 0; + + if (peratom_flag) { + // zero the array since dump may access it on timestep 0 + // zero the array since a variable may access it before first run + + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat:peratom_stats"); + array_atom = peratom_stats; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < size_peratom_cols; j++) peratom_stats[i][j] = 0; + } else { + nmax_stats = 0; + } + + nmax_list = 0; + pgsize = oneatom = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixLambdaThermostat::~FixLambdaThermostat() +{ + memory->destroy(energy_change_atom); + memory->destroy(peratom_stats); + + memory->destroy(local_numneigh); + memory->sfree(local_firstneigh); + memory->destroy(jlist_copy); + delete[] ipage; +} + +/* ---------------------------------------------------------------------- */ + +int FixLambdaThermostat::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::init() +{ + dtf = 0.5 * update->dt * force->ftm2v; + + // full neighbour list for thermostating + neighbor->add_request(this, NeighConst::REQ_FULL); + + int counter = 0; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style, "lambda_thermostat") == 0) counter++; + if (counter > 1) error->all(FLERR, "fix lambda_thermostat: more than one fix lambda_thermostat"); + + // local neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == nullptr) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (oneatom != neighbor->oneatom || ipage == nullptr) { + // allocate memory for copy of one ngh list + memory->destroy(jlist_copy); + memory->create(jlist_copy, neighbor->oneatom, "lambda_thermostat:jlist_copy"); + } + + if (create) { + delete[] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage = comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) ipage[i].init(oneatom, pgsize, PGDELTA); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + Create neighbor list from main neighbor list with local atoms only. + The velocity updates are dependent on the velocity. + Thus, one would need to communicate a velocity change of a ghost atom directly to all neighbouring processors. + This communication would kill the performance. + Thus, update only local particles. +------------------------------------------------------------------------- */ + +void FixLambdaThermostat::local_neighbour_list() +{ + int i, j, ii, jj, n, inum, jnum, nlocal; + int *ilist, *jlist, *numneigh, **firstneigh; + int *neighptr; + int *mask = atom->mask; + + if (atom->nmax > nmax_list) { + nmax_list = atom->nmax; + memory->destroy(local_numneigh); + memory->sfree(local_firstneigh); + memory->create(local_numneigh, nmax_list, "lambda_thermostat:numneigh"); + local_firstneigh = + (int **) memory->smalloc(nmax_list * sizeof(int *), "lambda_thermostat:firstneigh"); + } + + nlocal = atom->nlocal; + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all local neighbours of local atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (j < nlocal && mask[j] & groupbit) neighptr[n++] = j; + } + + local_firstneigh[i] = neighptr; + local_numneigh[i] = n; + ipage->vgot(n); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); + } +} + +/* ---------------------------------------------------------------------- */ + +double FixLambdaThermostat::calculate_kinetic_energy(int i) +{ + double *v = atom->v[i]; + double m = (atom->rmass ? atom->rmass[i] : atom->mass[atom->type[i]]); + return 0.5 * force->mvv2e * m * (v[0] * v[0] + v[1] * v[1] + v[2] * v[2]); +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::post_force(int /*vflag*/) +{ + init_peratom_stats(); + calculate_energy_change(); +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::end_of_step() +{ + apply_thermostat(); +} + +/** + * Init per-atom array with zeros. + */ + +void FixLambdaThermostat::init_peratom_stats() +{ + if ((!peratom_flag) || (update->ntimestep % peratom_freq != 0)) { + update_stats = false; + return; + } + + update_stats = true; + int nlocal; + + nlocal = atom->nlocal; + + // grow stats array if required + if (atom->nmax > nmax_stats) { + memory->destroy(peratom_stats); + nmax_stats = atom->nmax; + memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat:peratom_stats"); + array_atom = peratom_stats; + } + + for (int i = 0; i < nlocal; i++) + peratom_stats[i][0] = peratom_stats[i][1] = peratom_stats[i][2] = peratom_stats[i][3] = 0; +} + +/** + * Calculate the energy difference of atoms that needs to be corrected + * by the local thermostat. + */ + +void FixLambdaThermostat::calculate_energy_change() +{ + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *e_simple = atom->e_simple; + double *e_complex = atom->e_complex; + double *lambda_const = atom->lambda_const; + double *lambda = atom->lambda; + double **f_const_lambda = atom->f_const_lambda; + double **f_dyn_lambda = atom->f_dyn_lambda; + + double masstmp, dtfm, changetmp; + + // allocate memory for energy change + if (atom->nmax > nmax_energy) { + memory->destroy(energy_change_atom); + nmax_energy = atom->nmax; + memory->create(energy_change_atom, nmax_energy, "lambda_thermostat:energy_change_atom"); + } + + // reset calculated changes + energy_change_pot = 0; + energy_change_kin = 0; + for (int i = 0; i < nlocal; i++) { energy_change_atom[i] = 0; } + + // calculate potential energy differences + for (int i = 0; i < nlocal; i++) { + if ((!(mask[i] & groupbit)) || lambda_const[i] == lambda[i]) { continue; } + + if (e_simple[i] == 0 || e_complex[i] == 0) + error->one(FLERR, "lambda = {} != {} = lambda_const and e_simple = {} and e_complex = {}", + lambda[i], lambda_const[i], e_simple[i], e_complex[i]); + changetmp = + (lambda_const[i] - lambda[i]) * e_simple[i] + (lambda[i] - lambda_const[i]) * e_complex[i]; + + energy_change_atom[i] += changetmp; + energy_change_pot += changetmp; + } + + // calculate kinetic energy difference + // consider all local atoms + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) { continue; } + + masstmp = (rmass ? rmass[i] : mass[type[i]]); + dtfm = dtf / masstmp; + // dtfm = Delta t / 2 (in corresponding units) + changetmp = (v[i][0] * 2 * dtfm * (f_const_lambda[i][0] - f_dyn_lambda[i][0]) + + dtfm * dtfm * + (f_const_lambda[i][0] * f_const_lambda[i][0] - + f_dyn_lambda[i][0] * f_dyn_lambda[i][0]) + + v[i][1] * 2 * dtfm * (f_const_lambda[i][1] - f_dyn_lambda[i][1]) + + dtfm * dtfm * + (f_const_lambda[i][1] * f_const_lambda[i][1] - + f_dyn_lambda[i][1] * f_dyn_lambda[i][1]) + + v[i][2] * 2 * dtfm * (f_const_lambda[i][2] - f_dyn_lambda[i][2]) + + dtfm * dtfm * + (f_const_lambda[i][2] * f_const_lambda[i][2] - + f_dyn_lambda[i][2] * f_dyn_lambda[i][2])) * + masstmp * force->mvv2e * 0.5; + + energy_change_atom[i] += changetmp; + energy_change_kin += changetmp; + } + + if (update_stats) { + for (int i = 0; i < nlocal; i++) peratom_stats[i][4] = energy_change_atom[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::apply_thermostat() +{ + double xtmp, ytmp, ztmp, delx, dely, delz, delvx, delvy, delvz, r, dotvu, masstmp, massj, muij, + delv, delv_m, epsilon, epsilonsq, deltaK, rinv; + double m_cm, v_cm[3], beta_rescaling, k_rel, v_rel[3], radicand; + int i, ii, inum, *ilist; + int j, jj, jnum, *jlist; + + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double **x = atom->x; + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + + double *e_simple = atom->e_simple; + double *e_complex = atom->e_complex; + double *lambda_const = atom->lambda_const; + double *lambda = atom->lambda; + + // calculate local neighbour list without ghost atoms + local_neighbour_list(); + + inum = list->inum; + ilist = list->ilist; + + // reset stats + // outvec has to be calculated again + reduceflag = 1; + sum_energy_change = 0; + n_energy_differences = 0; + + // perform bath collisions + // consider all local atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + if (!(mask[i] & groupbit)) { continue; } + if (energy_change_atom[i] == 0) { continue; } + + // update stats + n_energy_differences++; + + // store constant information of target atom + masstmp = (rmass ? rmass[i] : mass[type[i]]); + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + // get neighbour list + jlist = local_firstneigh[i]; + jnum = local_numneigh[i]; + + if (jnum == 0) + error->one(FLERR, + "fix lambda_thermostat: thermostating required for particle with no local " + "particles in neighbour list particle: {} {} {} groupbit {}\n", + xtmp, ytmp, ztmp, mask[i] & groupbit); + + int i_collisions = 0; + double e_remain = energy_change_atom[i]; + + // copy ngh list + for (jj = 0; jj < jnum; jj++) jlist_copy[jj] = jlist[jj]; + // shuffle neighbour list for random rescaling set + std::shuffle(jlist_copy, jlist_copy + jnum, random_mt); + + // rescale velocities relative to centre of mass velocity + const int n_ngh = MIN(rescaling_N_neighbours, jnum); + if (n_ngh < 2) + error->one(FLERR, "fix lambda_thermostat: rescaling not possible for local ngh list size {}", + jnum); + // 1. calculate centre of mass velocity + + // start with own particle ... + m_cm = masstmp; + v_cm[0] = masstmp * v[i][0]; + v_cm[1] = masstmp * v[i][1]; + v_cm[2] = masstmp * v[i][2]; + // ... and include neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + massj = (rmass ? rmass[j] : mass[type[j]]); + + m_cm += massj; + v_cm[0] += massj * v[j][0]; + v_cm[1] += massj * v[j][1]; + v_cm[2] += massj * v[j][2]; + } + // normalisation + v_cm[0] /= m_cm; + v_cm[1] /= m_cm; + v_cm[2] /= m_cm; + + // 2. calculate beta_rescaling + // calculate kinetic energy of relative velocity for own particle ... + v_rel[0] = v[i][0] - v_cm[0]; + v_rel[1] = v[i][1] - v_cm[1]; + v_rel[2] = v[i][2] - v_cm[2]; + k_rel = masstmp * (v_rel[0] * v_rel[0] + v_rel[1] * v_rel[1] + v_rel[2] * v_rel[2]); + // ... and include neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + massj = (rmass ? rmass[j] : mass[type[j]]); + v_rel[0] = v[j][0] - v_cm[0]; + v_rel[1] = v[j][1] - v_cm[1]; + v_rel[2] = v[j][2] - v_cm[2]; + k_rel += massj * (v_rel[0] * v_rel[0] + v_rel[1] * v_rel[1] + v_rel[2] * v_rel[2]); + } + // normalisation + k_rel *= force->mvv2e / 2.0; + radicand = e_remain / k_rel + 1; + if (radicand < 0) { + // cooling is not possible + // e_remain is the requested energy change + // radicand = 0 <=> e_remain = -k_rel + // -> save the energy error + sum_energy_violation += (-e_remain - k_rel); // > 0 + n_energy_violation++; + e_remain += k_rel; // save corrected part + // use smallest possible radicand + radicand = 0; + } + beta_rescaling = sqrt(radicand) - 1; + + // 3. apply velocity changes + // start with own particle ... + v_rel[0] = beta_rescaling * (v[i][0] - v_cm[0]); + v_rel[1] = beta_rescaling * (v[i][1] - v_cm[1]); + v_rel[2] = beta_rescaling * (v[i][2] - v_cm[2]); + + v[i][0] += v_rel[0]; + v[i][1] += v_rel[1]; + v[i][2] += v_rel[2]; + + if (update_stats) { + // forces + peratom_stats[i][0] += v_rel[0] * masstmp / dtf; + peratom_stats[i][1] += v_rel[1] * masstmp / dtf; + peratom_stats[i][2] += v_rel[2] * masstmp / dtf; + } + + // ... continue with neighbours + for (jj = 0; jj < n_ngh; jj++) { + j = jlist_copy[jj]; + j &= NEIGHMASK; + + v_rel[0] = beta_rescaling * (v[j][0] - v_cm[0]); + v_rel[1] = beta_rescaling * (v[j][1] - v_cm[1]); + v_rel[2] = beta_rescaling * (v[j][2] - v_cm[2]); + v[j][0] += v_rel[0]; + v[j][1] += v_rel[1]; + v[j][2] += v_rel[2]; + + if (update_stats) { + // forces + massj = (rmass ? rmass[j] : mass[type[j]]); + peratom_stats[j][0] += v_rel[0] * massj / dtf; + peratom_stats[j][1] += v_rel[1] * massj / dtf; + peratom_stats[j][2] += v_rel[2] * massj / dtf; + } + } + sum_energy_change += fabs(e_remain); + } + + // lambda_const is used -> reset to lambda + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) lambda_const[i] = lambda[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +double FixLambdaThermostat::compute_vector(int i) +{ + // 0 # atoms with energy differences compared to lambda_const + // 1 # bath collisions + // 2 total change of potential energy compared to lambda_const (sum over all atoms) + // 3 total change of kinetic energy compared to lambda_const (sum over all atoms) + // 4 total energy change due to thermostat + if (reduceflag) { + // perform reduction only once per step (if at all) + outvec[0] = n_energy_differences; + outvec[1] = energy_change_pot; + outvec[2] = energy_change_kin; + outvec[3] = sum_energy_change; + outvec[4] = sum_energy_violation; + outvec[5] = n_energy_violation; + MPI_Allreduce(MPI_IN_PLACE, &outvec, size_vector, MPI_DOUBLE, MPI_SUM, world); + reduceflag = 0; + } + + if (i < size_vector) return outvec[i]; + + return 0; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaThermostat::reset_dt() +{ + dtf = 0.5 * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixLambdaThermostat::memory_usage() +{ + double bytes = 0; + bytes += (double) nmax_energy * sizeof(double); + + bytes += (double) nmax_stats * size_peratom_cols * sizeof(double); + + bytes += (double) nmax_list * sizeof(int); + bytes += (double) nmax_list * sizeof(int *); + for (int i = 0; i < comm->nthreads; i++) bytes += ipage[i].size(); + + return bytes; +} diff --git a/src/APIP/fix_lambda_thermostat.h b/src/APIP/fix_lambda_thermostat.h new file mode 100644 index 0000000000..9aea4302fd --- /dev/null +++ b/src/APIP/fix_lambda_thermostat.h @@ -0,0 +1,88 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(lambda_thermostat,FixLambdaThermostat); +// clang-format on +#else + +#ifndef LMP_FIX_LAMBDA_THERMOSTAT_H +#define LMP_FIX_LAMBDA_THERMOSTAT_H + +#include "fix.h" +#include + +namespace LAMMPS_NS { + +class FixLambdaThermostat : public Fix { + public: + FixLambdaThermostat(class LAMMPS *, int, char **); + ~FixLambdaThermostat() override; + + int setmask() override; + void init() override; + void init_list(int, class NeighList *) override; + void post_force(int) override; + void end_of_step() override; + double memory_usage() override; + void reset_dt() override; + double compute_vector(int) override; + + protected: + void apply_thermostat(); + void calculate_energy_change(); + double calculate_kinetic_energy(int); + void local_neighbour_list(); + void init_peratom_stats(); + + double dtf; // constant for time integration + + class NeighList *list; + double *energy_change_atom; // energy violation compared to const lambda case + double **peratom_stats; // peratom output + int nmax_energy; // number of atoms for which energy_change_atom is allocated + int nmax_stats; // number of atoms for which peratom_stats is allocated + + // own neighbour list + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + int nmax_list; // size of numneigh, firstneigh arrays + int *local_numneigh; // # of pair neighbors for each atom + int **local_firstneigh; // ptr to 1st neighbor of each atom + MyPage *ipage; // neighbor list pages + int *jlist_copy; // jlist for one atom + + int reduceflag; // 1/0 calculation of compute_vector required/not required + double outvec[6]; // vector returned by compute_vector + double energy_change_pot; // energy conservation violation of all atoms + double energy_change_kin; // energy conservation violation of all atoms + int n_energy_differences; // number of atoms whose energy has changed compared to the constant lambda case + double sum_energy_change; // absolute value of all energy changes due to rescaling + double sum_energy_violation; // energy that could not be compensated, accumulated over time + int n_energy_violation; // number of atoms whose energy could not be compensated, accumulated over time + + int rescaling_N_neighbours; // requested neighbour list size used for rescaling + + std::mt19937 random_mt; // mersenne twister for shuffle + + bool update_stats; // true(false) peratom output needs(not) to be calculated +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_eam_apip.cpp b/src/APIP/pair_eam_apip.cpp new file mode 100644 index 0000000000..faf26a3206 --- /dev/null +++ b/src/APIP/pair_eam_apip.cpp @@ -0,0 +1,978 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL) (EAM) + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#include "pair_eam_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "potential_file_reader.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairEAMapip::PairEAMapip(LAMMPS *lmp) : Pair(lmp) +{ + restartinfo = 0; + manybody_flag = 1; + unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); + + nmax = 0; + rho = nullptr; + fp = nullptr; + numforce = nullptr; + type2frho = nullptr; + + nfuncfl = 0; + funcfl = nullptr; + + setfl = nullptr; + fs = nullptr; + + frho = nullptr; + rhor = nullptr; + z2r = nullptr; + scale = nullptr; + + rhomax = rhomin = 0.0; + + frho_spline = nullptr; + rhor_spline = nullptr; + z2r_spline = nullptr; + + n_non_complex_accumulated = 0; + time_per_atom = -1; + time_wall_accumulated = 0; + + lambda_thermostat = true; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairEAMapip::~PairEAMapip() +{ + if (copymode) return; + + memory->destroy(rho); + memory->destroy(fp); + memory->destroy(numforce); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + delete[] type2frho; + type2frho = nullptr; + memory->destroy(type2rhor); + memory->destroy(type2z2r); + memory->destroy(scale); + } + + if (funcfl) { + for (int i = 0; i < nfuncfl; i++) { + delete[] funcfl[i].file; + memory->destroy(funcfl[i].frho); + memory->destroy(funcfl[i].rhor); + memory->destroy(funcfl[i].zr); + } + memory->sfree(funcfl); + funcfl = nullptr; + } + + if (setfl) { + for (int i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; + memory->destroy(setfl->mass); + memory->destroy(setfl->frho); + memory->destroy(setfl->rhor); + memory->destroy(setfl->z2r); + delete setfl; + setfl = nullptr; + } + + if (fs) { + for (int i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + memory->destroy(fs->mass); + memory->destroy(fs->frho); + memory->destroy(fs->rhor); + memory->destroy(fs->z2r); + delete fs; + fs = nullptr; + } + + memory->destroy(frho); + memory->destroy(rhor); + memory->destroy(z2r); + + memory->destroy(frho_spline); + memory->destroy(rhor_spline); + memory->destroy(z2r_spline); +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMapip::compute(int eflag, int vflag) +{ + // start timers + double time_wall_start = platform::walltime(); + int n_non_complex = 0; + + int i, j, ii, jj, m, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, lambda_ij, fpair_cl; + double rsq, r, p, rhoip, rhojp, z2, z2p, recip, phip, psip, phi, psip_cl; + double *coeff; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + // grow energy and fp arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + memory->destroy(rho); + memory->destroy(fp); + memory->destroy(numforce); + nmax = atom->nmax; + memory->create(rho, nmax, "pair:rho"); + memory->create(fp, nmax, "pair:fp"); + memory->create(numforce, nmax, "pair:numforce"); + } + + double **x = atom->x; + double **f = atom->f; + double *lambda = atom->lambda; + int *lambda_required = atom->lambda_required; + + double **f_const_lambda = nullptr; + double **f_dyn_lambda = nullptr; + double *e_simple = nullptr; + double *lambda_const = nullptr; + if (lambda_thermostat) { + f_const_lambda = atom->f_const_lambda; + f_dyn_lambda = atom->f_dyn_lambda; + e_simple = atom->e_simple; + lambda_const = atom->lambda_const; + } + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // zero out density + + for (i = 0; i < nlocal; i++) rho[i] = 0.0; + + // rho = density at each atom + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // avoid double counting due to full neighbour list for two local particles + // j < i implies j < nlocal + if (j < i && i < nlocal) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutforcesq) { + jtype = type[j]; + p = sqrt(rsq) * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); + p -= m; + p = MIN(p, 1.0); + coeff = rhor_spline[type2rhor[jtype][itype]][m]; + rho[i] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + + // do not calculate rho for ghost atoms + if (j < nlocal) { + coeff = rhor_spline[type2rhor[itype][jtype]][m]; + rho[j] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + } + } + } + } + + // fp = derivative of embedding energy at each atom + // phi = embedding energy at each atom + // if rho > rhomax (e.g. due to close approach of two atoms), + // will exceed table, so add linear term to conserve energy + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + p = rho[i] * rdrho + 1.0; + m = static_cast(p); + m = MAX(1, MIN(m, nrho - 1)); + p -= m; + p = MIN(p, 1.0); + coeff = frho_spline[type2frho[type[i]]][m]; + fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2]; + if (eflag || e_simple) { + phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + if (rho[i] > rhomax) phi += fp[i] * (rho[i] - rhomax); + phi *= scale[type[i]][type[i]]; + ev_tally_full(i, 2.0 * lambda[i] * phi, 0.0, 0.0, 0.0, 0.0, 0.0); + if (e_simple) { e_simple[i] = phi; } + } + } + + // compute forces on each atom + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + numforce[i] = 0; + + // The distances between atoms are not calculated. + // The neighbour list contains more than the cutoff atoms. + // The calculation of distances is probably not worth the compute time. + // lambda_required is used to compute the weight of atoms for load balancing. + // -> store information about required calculations + if (lambda_required[i] & LambdaRequired::NO_SIMPLE) + continue; + else if (!(lambda_required[i] & LambdaRequired::SIMPLE)) { + // neither SIMPLE nor NO_SIMPLE set + + // check own atom + if (lambda[i] != 0 || (lambda_thermostat && lambda_const[i] != 0)) { + // set own atom + lambda_required[i] |= LambdaRequired::SIMPLE; + // set neighbour list + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (j < nlocal) lambda_required[j] |= LambdaRequired::SIMPLE; + } + } else { + // check neighbour list + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (lambda[j] != 0 || (lambda_thermostat && lambda_const[j] != 0)) { + lambda_required[i] |= LambdaRequired::SIMPLE; + // set lambda also for non-ghost j + if (j < nlocal) lambda_required[j] |= LambdaRequired::SIMPLE; + break; + } + } + } + // SIMPLE not set -> set NO_SIMPLE + if (!(lambda_required[i] & LambdaRequired::SIMPLE)) { + // go to next atom + lambda_required[i] |= LambdaRequired::NO_SIMPLE; + continue; + } + } + n_non_complex++; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // avoid double counting due to full neighbour list for two local particles + // j < i implies j < nlocal + if (j < i && i < nlocal) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutforcesq) { + ++numforce[i]; + jtype = type[j]; + r = sqrt(rsq); + p = r * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); + p -= m; + p = MIN(p, 1.0); + + // rhoip = derivative of (density at atom j due to atom i) + // rhojp = derivative of (density at atom i due to atom j) + // phi = pair potential energy + // phip = phi' + // z2 = phi * r + // z2p = (phi * r)' = (phi' r) + phi + // psip needs both fp[i] and fp[j] terms since r_ij appears in two + // terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji) + // hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip + // scale factor can be applied by thermodynamic integration + + coeff = rhor_spline[type2rhor[jtype][itype]][m]; + rhojp = (coeff[0] * p + coeff[1]) * p + coeff[2]; + coeff = z2r_spline[type2z2r[itype][jtype]][m]; + z2p = (coeff[0] * p + coeff[1]) * p + coeff[2]; + z2 = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + + recip = 1.0 / r; + phi = z2 * recip; + phip = z2p * recip - phi * recip; + if (j < nlocal) { + coeff = rhor_spline[type2rhor[itype][jtype]][m]; + rhoip = (coeff[0] * p + coeff[1]) * p + coeff[2]; + psip = lambda[i] * fp[i] * rhojp + lambda[j] * fp[j] * rhoip + + phip * (lambda[i] + lambda[j]) / 2; + } else { + // processor of j calculates the remaining terms (compared to psip in if case) + psip = lambda[i] * fp[i] * rhojp + phip * 0.5 * lambda[i]; + } + + fpair = -scale[itype][jtype] * psip * recip; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + if (lambda_thermostat) { + + f_dyn_lambda[i][0] += delx * fpair; + f_dyn_lambda[i][1] += dely * fpair; + f_dyn_lambda[i][2] += delz * fpair; + f_dyn_lambda[j][0] -= delx * fpair; + f_dyn_lambda[j][1] -= dely * fpair; + f_dyn_lambda[j][2] -= delz * fpair; + + // psip_const + if (j < nlocal) { + psip_cl = lambda_const[i] * fp[i] * rhojp + lambda_const[j] * fp[j] * rhoip + + phip * (lambda_const[i] + lambda_const[j]) / 2; + } else { + psip_cl = lambda_const[i] * fp[i] * rhojp + phip * 0.5 * lambda_const[i]; + } + // calculate fpair_const + fpair_cl = -scale[itype][jtype] * psip_cl * recip; + // update f_const_lambda with fpair_const + f_const_lambda[i][0] += delx * fpair_cl; + f_const_lambda[i][1] += dely * fpair_cl; + f_const_lambda[i][2] += delz * fpair_cl; + f_const_lambda[j][0] -= delx * fpair_cl; + f_const_lambda[j][1] -= dely * fpair_cl; + f_const_lambda[j][2] -= delz * fpair_cl; + } + + if (eflag || e_simple) { + evdwl = scale[itype][jtype] * phi; + if (e_simple) { + e_simple[i] += 0.5 * evdwl; + if (j < nlocal) e_simple[j] += 0.5 * evdwl; + } + ev_tally_full(i, lambda[i] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + if (j < nlocal) ev_tally_full(j, lambda[j] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + } + if (vflag) ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + + // stop timers + time_wall_accumulated += platform::walltime() - time_wall_start; + n_non_complex_accumulated += n_non_complex; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairEAMapip::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + + delete[] map; + map = new int[n + 1]; + for (int i = 1; i <= n; i++) map[i] = -1; + + type2frho = new int[n + 1]; + memory->create(type2rhor, n + 1, n + 1, "pair:type2rhor"); + memory->create(type2z2r, n + 1, n + 1, "pair:type2z2r"); + memory->create(scale, n + 1, n + 1, "pair:scale"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairEAMapip::settings(int narg, char ** /*arg*/) +{ + if (narg > 0) error->all(FLERR, "Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + read DYNAMO funcfl file +------------------------------------------------------------------------- */ + +void PairEAMapip::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR, "Incorrect args for pair coefficients"); + + // parse pair of atom types + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + // read funcfl file if hasn't already been read + // store filename in Funcfl data struct + + int ifuncfl; + for (ifuncfl = 0; ifuncfl < nfuncfl; ifuncfl++) + if (strcmp(arg[2], funcfl[ifuncfl].file) == 0) break; + + if (ifuncfl == nfuncfl) { + nfuncfl++; + funcfl = (Funcfl *) memory->srealloc(funcfl, nfuncfl * sizeof(Funcfl), "pair:funcfl"); + read_file(arg[2]); + funcfl[ifuncfl].file = utils::strdup(arg[2]); + } + + // set setflag and map only for i,i type pairs + // set mass of atom type if i = j + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + if (i == j) { + setflag[i][i] = 1; + map[i] = ifuncfl; + atom->set_mass(FLERR, i, funcfl[ifuncfl].mass); + count++; + } + scale[i][j] = 1.0; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairEAMapip::init_style() +{ + // convert read-in file(s) to arrays and spline them + if (!atom->lambda_flag) + error->all(FLERR, "Pair style eam/apip requires an atom style with lambda"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style eam/apip requires newton pair on"); + if (!atom->lambda_required_flag) + error->all(FLERR, "pair style eam/apip requires an atom style with lambda_required."); + + file2array(); + array2spline(); + + // communication during computation should be avoided + // -> do not exchange the derivative of the embedding function by default + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairEAMapip::init_one(int i, int j) +{ + // single global cutoff = max of cut from all files read in + // for funcfl could be multiple files + // for setfl or fs, just one file + + if (setflag[i][j] == 0) scale[i][j] = 1.0; + scale[j][i] = scale[i][j]; + + if (funcfl) { + cutmax = 0.0; + for (int m = 0; m < nfuncfl; m++) cutmax = MAX(cutmax, funcfl[m].cut); + } else if (setfl) + cutmax = setfl->cut; + else if (fs) + cutmax = fs->cut; + + cutforcesq = cutmax * cutmax; + + return cutmax; +} + +/** + * setup specific to this pair style + * Determine whether there is a fix lambda_thermostat or not and set + * lambda_thermostat. + */ + +void PairEAMapip::setup() +{ + if (modify->get_fix_by_style("^lambda_thermostat$").size() == 0) { + lambda_thermostat = false; + } else { + lambda_thermostat = true; + if (!atom->lambda_const_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with lambda_const for a local thermostat."); + if (!atom->e_simple_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_simple for a local thermostat."); + if (!atom->f_const_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + if (!atom->f_dyn_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + } +} + +/* ---------------------------------------------------------------------- + read potential values from a DYNAMO single element funcfl file +------------------------------------------------------------------------- */ + +void PairEAMapip::read_file(char *filename) +{ + Funcfl *file = &funcfl[nfuncfl - 1]; + + // read potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, filename, "eam", unit_convert_flag); + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); + try { + reader.skip_line(); + + ValueTokenizer values = reader.next_values(2); + values.next_int(); // ignore + file->mass = values.next_double(); + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR, "Invalid EAM potential file"); + + memory->create(file->frho, (file->nrho + 1), "pair:frho"); + memory->create(file->rhor, (file->nr + 1), "pair:rhor"); + memory->create(file->zr, (file->nr + 1), "pair:zr"); + + reader.next_dvector(&file->frho[1], file->nrho); + reader.next_dvector(&file->zr[1], file->nr); + reader.next_dvector(&file->rhor[1], file->nr); + + if (unit_convert) { + const double sqrt_conv = sqrt(conversion_factor); + for (int i = 1; i <= file->nrho; ++i) file->frho[i] *= conversion_factor; + for (int j = 1; j <= file->nr; ++j) file->zr[j] *= sqrt_conv; + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + } + + MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + if (comm->me != 0) { + memory->create(file->frho, (file->nrho + 1), "pair:frho"); + memory->create(file->rhor, (file->nr + 1), "pair:rhor"); + memory->create(file->zr, (file->nr + 1), "pair:zr"); + } + + MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- + convert read-in funcfl potential(s) to standard array format + interpolate all file values to a single grid and cutoff +------------------------------------------------------------------------- */ + +void PairEAMapip::file2array() +{ + int i, j, k, m, n; + int ntypes = atom->ntypes; + double sixth = 1.0 / 6.0; + + // determine max function params from all active funcfl files + // active means some element is pointing at it via map + + int active; + double rmax; + dr = drho = rmax = rhomax = 0.0; + + for (int i = 0; i < nfuncfl; i++) { + active = 0; + for (j = 1; j <= ntypes; j++) + if (map[j] == i) active = 1; + if (active == 0) continue; + Funcfl *file = &funcfl[i]; + dr = MAX(dr, file->dr); + drho = MAX(drho, file->drho); + rmax = MAX(rmax, (file->nr - 1) * file->dr); + rhomax = MAX(rhomax, (file->nrho - 1) * file->drho); + } + + // set nr,nrho from cutoff and spacings + // 0.5 is for round-off in divide + + nr = static_cast(rmax / dr + 0.5); + nrho = static_cast(rhomax / drho + 0.5); + + // ------------------------------------------------------------------ + // setup frho arrays + // ------------------------------------------------------------------ + + // allocate frho arrays + // nfrho = # of funcfl files + 1 for zero array + + nfrho = nfuncfl + 1; + memory->destroy(frho); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); + + // interpolate each file's frho to a single grid and cutoff + + double r, p, cof1, cof2, cof3, cof4; + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *file = &funcfl[i]; + for (m = 1; m <= nrho; m++) { + r = (m - 1) * drho; + p = r / file->drho + 1.0; + k = static_cast(p); + k = MIN(k, file->nrho - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + frho[n][m] = cof1 * file->frho[k - 1] + cof2 * file->frho[k] + cof3 * file->frho[k + 1] + + cof4 * file->frho[k + 2]; + } + n++; + } + + // add extra frho of zeroes for non-EAM types to point to (pair hybrid) + // this is necessary b/c fp is still computed for non-EAM atoms + + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; + + // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to + // if atom type doesn't point to file (non-EAM atom in pair hybrid) + // then map it to last frho array of zeroes + + for (i = 1; i <= ntypes; i++) + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; + + // ------------------------------------------------------------------ + // setup rhor arrays + // ------------------------------------------------------------------ + + // allocate rhor arrays + // nrhor = # of funcfl files + + nrhor = nfuncfl; + memory->destroy(rhor); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); + + // interpolate each file's rhor to a single grid and cutoff + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *file = &funcfl[i]; + for (m = 1; m <= nr; m++) { + r = (m - 1) * dr; + p = r / file->dr + 1.0; + k = static_cast(p); + k = MIN(k, file->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + rhor[n][m] = cof1 * file->rhor[k - 1] + cof2 * file->rhor[k] + cof3 * file->rhor[k + 1] + + cof4 * file->rhor[k + 2]; + } + n++; + } + + // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to + // for funcfl files, I,J mapping only depends on I + // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used + + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i]; + + // ------------------------------------------------------------------ + // setup z2r arrays + // ------------------------------------------------------------------ + + // allocate z2r arrays + // nz2r = N*(N+1)/2 where N = # of funcfl files + + nz2r = nfuncfl * (nfuncfl + 1) / 2; + memory->destroy(z2r); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); + + // create a z2r array for each file against other files, only for I >= J + // interpolate zri and zrj to a single grid and cutoff + // final z2r includes unit conversion of 27.2 eV/Hartree and 0.529 Ang/Bohr + + double zri, zrj; + + n = 0; + for (i = 0; i < nfuncfl; i++) { + Funcfl *ifile = &funcfl[i]; + for (j = 0; j <= i; j++) { + Funcfl *jfile = &funcfl[j]; + + for (m = 1; m <= nr; m++) { + r = (m - 1) * dr; + + p = r / ifile->dr + 1.0; + k = static_cast(p); + k = MIN(k, ifile->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + zri = cof1 * ifile->zr[k - 1] + cof2 * ifile->zr[k] + cof3 * ifile->zr[k + 1] + + cof4 * ifile->zr[k + 2]; + + p = r / jfile->dr + 1.0; + k = static_cast(p); + k = MIN(k, jfile->nr - 2); + k = MAX(k, 2); + p -= k; + p = MIN(p, 2.0); + cof1 = -sixth * p * (p - 1.0) * (p - 2.0); + cof2 = 0.5 * (p * p - 1.0) * (p - 2.0); + cof3 = -0.5 * p * (p + 1.0) * (p - 2.0); + cof4 = sixth * p * (p * p - 1.0); + zrj = cof1 * jfile->zr[k - 1] + cof2 * jfile->zr[k] + cof3 * jfile->zr[k + 1] + + cof4 * jfile->zr[k + 2]; + + z2r[n][m] = 27.2 * 0.529 * zri * zrj; + } + n++; + } + } + + // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to + // set of z2r arrays only fill lower triangular Nelement matrix + // value = n = sum over rows of lower-triangular matrix until reach irow,icol + // swap indices when irow < icol to stay lower triangular + // if map = -1 (non-EAM atom in pair hybrid): + // type2z2r is not used by non-opt + // but set type2z2r to 0 since accessed by opt + + int irow, icol; + for (i = 1; i <= ntypes; i++) { + for (j = 1; j <= ntypes; j++) { + irow = map[i]; + icol = map[j]; + if (irow == -1 || icol == -1) { + type2z2r[i][j] = 0; + continue; + } + if (irow < icol) { + irow = map[j]; + icol = map[i]; + } + n = 0; + for (m = 0; m < irow; m++) n += m + 1; + n += icol; + type2z2r[i][j] = n; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMapip::array2spline() +{ + rdr = 1.0 / dr; + rdrho = 1.0 / drho; + + memory->destroy(frho_spline); + memory->destroy(rhor_spline); + memory->destroy(z2r_spline); + + memory->create(frho_spline, nfrho, nrho + 1, 7, "pair:frho"); + memory->create(rhor_spline, nrhor, nr + 1, 7, "pair:rhor"); + memory->create(z2r_spline, nz2r, nr + 1, 7, "pair:z2r"); + + for (int i = 0; i < nfrho; i++) interpolate(nrho, drho, frho[i], frho_spline[i]); + + for (int i = 0; i < nrhor; i++) interpolate(nr, dr, rhor[i], rhor_spline[i]); + + for (int i = 0; i < nz2r; i++) interpolate(nr, dr, z2r[i], z2r_spline[i]); +} + +/* ---------------------------------------------------------------------- */ + +void PairEAMapip::interpolate(int n, double delta, double *f, double **spline) +{ + for (int m = 1; m <= n; m++) spline[m][6] = f[m]; + + spline[1][5] = spline[2][6] - spline[1][6]; + spline[2][5] = 0.5 * (spline[3][6] - spline[1][6]); + spline[n - 1][5] = 0.5 * (spline[n][6] - spline[n - 2][6]); + spline[n][5] = spline[n][6] - spline[n - 1][6]; + + for (int m = 3; m <= n - 2; m++) + spline[m][5] = + ((spline[m - 2][6] - spline[m + 2][6]) + 8.0 * (spline[m + 1][6] - spline[m - 1][6])) / + 12.0; + + for (int m = 1; m <= n - 1; m++) { + spline[m][4] = 3.0 * (spline[m + 1][6] - spline[m][6]) - 2.0 * spline[m][5] - spline[m + 1][5]; + spline[m][3] = spline[m][5] + spline[m + 1][5] - 2.0 * (spline[m + 1][6] - spline[m][6]); + } + + spline[n][4] = 0.0; + spline[n][3] = 0.0; + + for (int m = 1; m <= n; m++) { + spline[m][2] = spline[m][5] / delta; + spline[m][1] = 2.0 * spline[m][4] / delta; + spline[m][0] = 3.0 * spline[m][3] / delta; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double PairEAMapip::memory_usage() +{ + double bytes = (double) maxeatom * sizeof(double); + bytes += (double) maxvatom * 6 * sizeof(double); + bytes += (double) 2 * nmax * sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + swap fp array with one passed in by caller +------------------------------------------------------------------------- */ + +void PairEAMapip::swap_eam(double *fp_caller, double **fp_caller_hold) +{ + double *tmp = fp; + fp = fp_caller; + *fp_caller_hold = tmp; +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairEAMapip::calculate_time_per_atom() +{ + if (n_non_complex_accumulated > 0) + time_per_atom = time_wall_accumulated / n_non_complex_accumulated; + else + time_per_atom = -1; + + // reset + time_wall_accumulated = 0; + n_non_complex_accumulated = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairEAMapip::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "eam/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_eam_apip.h b/src/APIP/pair_eam_apip.h new file mode 100644 index 0000000000..944db076ff --- /dev/null +++ b/src/APIP/pair_eam_apip.h @@ -0,0 +1,123 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL) (EAM) + David Immel (d.immel@fz-juelich.de, FZJ, Germany) (APIP) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(eam/apip,PairEAMapip); +// clang-format on +#else + +#ifndef LMP_PAIR_EAM_APIP_H +#define LMP_PAIR_EAM_APIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairEAMapip : public Pair { + public: + friend class FixSemiGrandCanonicalMC; // Alex Stukowski option + + // public variables so ATC package can access them + + double cutmax; + + // potentials as array data + + int nrho, nr; + int nfrho, nrhor, nz2r; + double **frho, **rhor, **z2r; + int *type2frho, **type2rhor, **type2z2r; + + // potentials in spline form used for force computation + + double dr, rdr, drho, rdrho, rhomax, rhomin; + double ***rhor_spline, ***frho_spline, ***z2r_spline; + + PairEAMapip(class LAMMPS *); + ~PairEAMapip() override; + void compute(int, int) override; + void settings(int, char **) override; + void setup() override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + double memory_usage() override; + void swap_eam(double *, double **) override; + + protected: + int nmax; // allocated size of per-atom arrays + double cutforcesq; + double **scale; + + // per-atom arrays + + double *rho, *fp; + int *numforce; + + // potentials as file data + + struct Funcfl { + char *file; + int nrho, nr; + double drho, dr, cut, mass; + double *frho, *rhor, *zr; + }; + Funcfl *funcfl; + int nfuncfl; + + struct Setfl { + char **elements; + int nelements, nrho, nr; + double drho, dr, cut; + double *mass; + double **frho, **rhor, ***z2r; + }; + Setfl *setfl; + + struct Fs { + char **elements; + int nelements, nrho, nr; + double drho, dr, cut; + double *mass; + double **frho, ***rhor, ***z2r; + }; + Fs *fs; + + virtual void allocate(); + virtual void array2spline(); + void interpolate(int, double, double *, double **); + + virtual void read_file(char *); + virtual void file2array(); + + // stats required for load balancing + int n_non_complex_accumulated; // number of calculated atoms + double time_wall_accumulated; // time required for the atom calculation + double time_per_atom; // time for one calculation + + void calculate_time_per_atom(); + + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_eam_fs_apip.cpp b/src/APIP/pair_eam_fs_apip.cpp new file mode 100644 index 0000000000..8482cc38e7 --- /dev/null +++ b/src/APIP/pair_eam_fs_apip.cpp @@ -0,0 +1,365 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Tim Lau (MIT) for EAM/FS + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#include "pair_eam_fs_apip.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "memory.h" +#include "potential_file_reader.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairEAMFSapip::PairEAMFSapip(LAMMPS *lmp) : PairEAMapip(lmp) +{ + one_coeff = 1; + manybody_flag = 1; + he_flag = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + read EAM Finnis-Sinclair file +------------------------------------------------------------------------- */ + +void PairEAMFSapip::coeff(int narg, char **arg) +{ + int i, j; + + if (!allocated) allocate(); + + if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) + error->all(FLERR, "Incorrect args for pair coefficients"); + + // read EAM Finnis-Sinclair file + + if (fs) { + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + memory->destroy(fs->mass); + memory->destroy(fs->frho); + memory->destroy(fs->rhor); + memory->destroy(fs->z2r); + delete fs; + } + fs = new Fs(); + read_file(arg[2]); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + + for (i = 3; i < narg; i++) { + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; + continue; + } + for (j = 0; j < fs->nelements; j++) + if (strcmp(arg[i], fs->elements[j]) == 0) break; + if (j < fs->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); + } + + // clear setflag since coeff() called once with I,J = * * + + int n = atom->ntypes; + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + // set mass of atom type if i = j + + int count = 0; + for (i = 1; i <= n; i++) { + for (j = i; j <= n; j++) { + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + if (i == j) atom->set_mass(FLERR, i, fs->mass[map[i]]); + count++; + } + scale[i][j] = 1.0; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + read a multi-element DYNAMO setfl file +------------------------------------------------------------------------- */ + +void PairEAMFSapip::read_file(char *filename) +{ + Fs *file = fs; + + // read potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs", unit_convert_flag); + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); + + file->elements = new char *[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + if (he_flag) + values = reader.next_values(6); + else + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + if (he_flag) rhomax = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR, "Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor; + } + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; + } + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + } + + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); + + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&rhomax, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char *[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + } + + // broadcast file->elements string array + for (int i = 0; i < file->nelements; i++) { + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); + } + + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); + } + } + + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } + } +} + +/* ---------------------------------------------------------------------- + copy read-in setfl potential to standard array format +------------------------------------------------------------------------- */ + +void PairEAMFSapip::file2array() +{ + int i, j, m, n; + int ntypes = atom->ntypes; + + // set function params directly from fs file + + nrho = fs->nrho; + nr = fs->nr; + drho = fs->drho; + dr = fs->dr; + if (he_flag) + rhomin = rhomax - (nrho - 1) * drho; + else + rhomax = (nrho - 1) * drho; + + // ------------------------------------------------------------------ + // setup frho arrays + // ------------------------------------------------------------------ + + // allocate frho arrays + // nfrho = # of fs elements + 1 for zero array + + nfrho = fs->nelements + 1; + memory->destroy(frho); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); + + // copy each element's frho to global frho + + for (i = 0; i < fs->nelements; i++) + for (m = 1; m <= nrho; m++) frho[i][m] = fs->frho[i][m]; + + // add extra frho of zeroes for non-EAM types to point to (pair hybrid) + // this is necessary b/c fp is still computed for non-EAM atoms + + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; + + // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to + // if atom type doesn't point to element (non-EAM atom in pair hybrid) + // then map it to last frho array of zeroes + + for (i = 1; i <= ntypes; i++) + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; + + // ------------------------------------------------------------------ + // setup rhor arrays + // ------------------------------------------------------------------ + + // allocate rhor arrays + // nrhor = square of # of fs elements + + nrhor = fs->nelements * fs->nelements; + memory->destroy(rhor); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); + + // copy each element pair rhor to global rhor + + n = 0; + for (i = 0; i < fs->nelements; i++) + for (j = 0; j < fs->nelements; j++) { + for (m = 1; m <= nr; m++) rhor[n][m] = fs->rhor[i][j][m]; + n++; + } + + // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to + // for fs files, there is a full NxN set of rhor arrays + // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used + + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j]; + + // ------------------------------------------------------------------ + // setup z2r arrays + // ------------------------------------------------------------------ + + // allocate z2r arrays + // nz2r = N*(N+1)/2 where N = # of fs elements + + nz2r = fs->nelements * (fs->nelements + 1) / 2; + memory->destroy(z2r); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); + + // copy each element pair z2r to global z2r, only for I >= J + + n = 0; + for (i = 0; i < fs->nelements; i++) + for (j = 0; j <= i; j++) { + for (m = 1; m <= nr; m++) z2r[n][m] = fs->z2r[i][j][m]; + n++; + } + + // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to + // set of z2r arrays only fill lower triangular Nelement matrix + // value = n = sum over rows of lower-triangular matrix until reach irow,icol + // swap indices when irow < icol to stay lower triangular + // if map = -1 (non-EAM atom in pair hybrid): + // type2z2r is not used by non-opt + // but set type2z2r to 0 since accessed by opt + + int irow, icol; + for (i = 1; i <= ntypes; i++) { + for (j = 1; j <= ntypes; j++) { + irow = map[i]; + icol = map[j]; + if (irow == -1 || icol == -1) { + type2z2r[i][j] = 0; + continue; + } + if (irow < icol) { + irow = map[j]; + icol = map[i]; + } + n = 0; + for (m = 0; m < irow; m++) n += m + 1; + n += icol; + type2z2r[i][j] = n; + } + } +} diff --git a/src/APIP/pair_eam_fs_apip.h b/src/APIP/pair_eam_fs_apip.h new file mode 100644 index 0000000000..0c1ec11a6c --- /dev/null +++ b/src/APIP/pair_eam_fs_apip.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Tim Lau (MIT) for EAM/FS + David Immel (d.immel@fz-juelich.de, FZJ, Germany) for APIP +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(eam/fs/apip,PairEAMFSapip); +// clang-format on +#else + +#ifndef LMP_PAIR_EAM_FS_APIP_H +#define LMP_PAIR_EAM_FS_APIP_H + +#include "pair_eam_apip.h" + +namespace LAMMPS_NS { + +// need virtual public b/c of how eam/fs/opt inherits from it + +class PairEAMFSapip : virtual public PairEAMapip { + public: + PairEAMFSapip(class LAMMPS *); + + void coeff(int, char **) override; + + protected: + void read_file(char *) override; + void file2array() override; + int he_flag; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_input.cpp b/src/APIP/pair_lambda_input.cpp new file mode 100644 index 0000000000..f6c8d54550 --- /dev/null +++ b/src/APIP/pair_lambda_input.cpp @@ -0,0 +1,218 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_input.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaInput::PairLambdaInput(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), cut(nullptr) +{ + + cut_global = -1; + ignore_group_bit = 0; + timer = 0; + n_calculations = 0; + time_per_atom = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaInput::~PairLambdaInput() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } +} + +/* ---------------------------------------------------------------------- */ +void PairLambdaInput::coeff(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + cut[i][j] = cut_global; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLambdaInput::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + for (int i = 1; i < n; i++) + for (int j = i; j < n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(cut, n, n, "pair:cut"); +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaInput::compute(int eflag, int vflag) +{ + // basic stuff (see pair_zero) + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); + + double timer_start = platform::walltime(); + + n_calculations += calculate_lambda_input(); + + timer += platform::walltime() - timer_start; + + fix_lambda->update_lambda_input_history(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaInput::settings(int narg, char **arg) +{ + if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style lambda_input", error); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLambdaInput::init_style() +{ + if (!atom->lambda_input_flag) + error->all(FLERR, "pair_lambda input requires an atom style with lambda_input"); + + // find fix lambda + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda") == 0) { + fix_lambda = (FixLambda *) modify->fix[i]; + count++; + } + } + if (count != 1) error->all(FLERR, "Exact one fix lambda required"); + + // get group whose input is ignored from fix lambda + ignore_group_bit = fix_lambda->group_bit_ignore_lambda_input; + + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLambdaInput::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } + return cut[i][j]; +} + +/** + * Compute lambda_input and write it to atom->lambda_input. + * Count the number of computations and measure the compute time for + * fix apip_atom_weight. + */ + +int PairLambdaInput::calculate_lambda_input() +{ + int i, ii, inum; + int *ilist; + + inum = list->inum; + ilist = list->ilist; + + double *lambda_input = atom->lambda_input; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + // "compute" and set lambda input + lambda_input[i] = 0; + } + // return number of calculations + return inum; +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairLambdaInput::calculate_time_per_atom() +{ + if (n_calculations > 0) + time_per_atom = timer / n_calculations; + else + time_per_atom = -1; + + // reset + timer = 0; + n_calculations = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLambdaInput::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str, "lambda_input:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_lambda_input.h b/src/APIP/pair_lambda_input.h new file mode 100644 index 0000000000..97a7651408 --- /dev/null +++ b/src/APIP/pair_lambda_input.h @@ -0,0 +1,64 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda_input,PairLambdaInput); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_INPUT_H +#define LMP_PAIR_LAMBDA_INPUT_H + +#include "fix_lambda.h" +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLambdaInput : public Pair { + friend class FixLambda; + + public: + PairLambdaInput(class LAMMPS *); + ~PairLambdaInput() override; + void compute(int, int) override; + virtual void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + protected: + class FixLambda *fix_lambda; // ptr to fix lambda to store the calculated lambda_input + + // pro forma pair style variables + double cut_global; + double **cut; + + double timer; // accumulated compute time + double time_per_atom; // compute time of one calculaiton + int n_calculations; // number of accumulated calculations + int ignore_group_bit; // groupbit of the group that must not be calculated + + void allocate(); + void calculate_time_per_atom(); + virtual int calculate_lambda_input(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_input_csp.cpp b/src/APIP/pair_lambda_input_csp.cpp new file mode 100644 index 0000000000..5661718c0e --- /dev/null +++ b/src/APIP/pair_lambda_input_csp.cpp @@ -0,0 +1,319 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_input_csp.h" + +#include "atom.h" +#include "error.h" +#include "memory.h" +#include "neigh_list.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputCsp::PairLambdaInputCsp(LAMMPS *lmp) : + PairLambdaInput(lmp), distsq(nullptr), nearest(nullptr) +{ + // set defaults + nnn = 0; + nnn_buffer = 0; + maxneigh = 0; + cut_csp_sq = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaInputCsp::~PairLambdaInputCsp() +{ + if (copymode) return; + + memory->destroy(distsq); + memory->destroy(nearest); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaInputCsp::settings(int narg, char **arg) +{ + double cut_csp = 5; + + // parse arguments + if (narg < 1) error->all(FLERR, "pair lambda_input/csp: lattice requires one argument"); + + if (strcmp(arg[0], "fcc") == 0) + nnn = 12; + else if (strcmp(arg[0], "bcc") == 0) + nnn = 8; + else + nnn = utils::inumeric(FLERR, arg[0], false, lmp); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "cutoff") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "pair lambda_input/csp: threshold requires an argument"); + cut_csp = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else if (strcmp(arg[iarg], "N_buffer") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "pair lambda_input/csp: N_buffer requires an argument"); + nnn_buffer = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else + error->all(FLERR, "pair_lambda_input_csp: unknown argument {}", arg[iarg]); + } + + if (nnn <= 1 || nnn % 2) + error->all(FLERR, + "pair_lambda_input_csp: even number of neighbours > 1 for csp calculation required"); + if (cut_csp <= 0) error->all(FLERR, "pair_lambda_input_csp: cut_csp <= 0"); + if (nnn_buffer < 0) error->all(FLERR, "pair_lambda_input_csp: N_buffer negative"); + + cut_global = cut_csp; + cut_csp_sq = cut_csp * cut_csp; + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/** + * Compute CSP and write it to atom->lambda_input. + * Count the number of computations and measure the compute time for + * fix apip_atom_weight. + */ + +int PairLambdaInputCsp::calculate_lambda_input() +{ + int i, j, k, ii, jj, kk, n, n_cutoff, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, value; + int *ilist, *jlist, *numneigh, **firstneigh, *mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + mask = atom->mask; + + // npairs = number of unique pairs + + int nhalf = nnn / 2; + int nnn_all = nnn + nnn_buffer; + int npairs = nnn_all * (nnn_all - 1) / 2; + auto pairs = new double[npairs]; + + double **x = atom->x; + double *lambda_input = atom->lambda_input; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + if (mask[i] & ignore_group_bit) { + // do not calculate the input as it is not used later + lambda_input[i] = 0; + continue; + } + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // ensure distsq and nearest arrays are long enough + + if (jnum > maxneigh) { + memory->destroy(distsq); + memory->destroy(nearest); + maxneigh = jnum; + memory->create(distsq, maxneigh, "pair lambda_input/csp:distsq"); + memory->create(nearest, maxneigh, "pair lambda_input/csp:nearest"); + } + + // loop over list of all neighbors within force cutoff + // distsq[] = distance sq to each + // nearest[] = atom indices of neighbors + + n_cutoff = 0; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + // do not use cutsq since cutsq may be quite large due to the maximum search of lambda + if (rsq < cut_csp_sq) { + distsq[n_cutoff] = rsq; + nearest[n_cutoff++] = j; + } + } + + if (n_cutoff >= nnn_all) { + // calculate the values of the centro symmetry parameter for this atom + + // store nnn_all nearest neighs in 1st nnn_all locations of distsq and nearest + + select2(nnn_all, n_cutoff, distsq, nearest); + + // R = Ri + Rj for each of npairs i,j pairs among nnn_all neighbors + // pairs = squared length of each R + + n = 0; + for (j = 0; j < nnn_all; j++) { + jj = nearest[j]; + for (k = j + 1; k < nnn_all; k++) { + kk = nearest[k]; + delx = x[jj][0] + x[kk][0] - 2.0 * xtmp; + dely = x[jj][1] + x[kk][1] - 2.0 * ytmp; + delz = x[jj][2] + x[kk][2] - 2.0 * ztmp; + pairs[n++] = delx * delx + dely * dely + delz * delz; + } + } + + // store nhalf smallest pair distances in 1st nhalf locations of pairs + + select(nhalf, npairs, pairs); + + // centrosymmetry = sum of nhalf smallest squared values + + // calculate centro symmetry parameter of this atom + value = 0.0; + for (j = 0; j < nhalf; j++) value += pairs[j]; + + } else { + // cannot calculate nnn/2 neighbour pairs + // -> just set a high value + value = 1000.0; + } + + // store cs for this atom + lambda_input[i] = value; + } + + delete[] pairs; + + // return number of calculations + return inum; +} + +/* ---------------------------------------------------------------------- + 2 select routines from Numerical Recipes (slightly modified) + find k smallest values in array of length n + 2nd routine sorts auxiliary array at same time +------------------------------------------------------------------------- */ + +void PairLambdaInputCsp::select(int k, int n, double *arr) +{ + int i, ir, j, l, mid; + double a; + + arr--; + l = 1; + ir = n; + for (;;) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { std::swap(arr[l], arr[ir]); } + return; + } else { + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + if (arr[l] > arr[ir]) { std::swap(arr[l], arr[ir]); } + if (arr[l + 1] > arr[ir]) { std::swap(arr[l + 1], arr[ir]); } + if (arr[l] > arr[l + 1]) { std::swap(arr[l], arr[l + 1]); } + i = l + 1; + j = ir; + a = arr[l + 1]; + for (;;) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + std::swap(arr[i], arr[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaInputCsp::select2(int k, int n, double *arr, int *iarr) +{ + int i, ir, j, l, mid, ia, itmp; + double a; + + arr--; + iarr--; + l = 1; + ir = n; + for (;;) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + return; + } else { + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + std::swap(iarr[mid], iarr[l + 1]); + if (arr[l] > arr[ir]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + if (arr[l + 1] > arr[ir]) { + std::swap(arr[l + 1], arr[ir]); + std::swap(iarr[l + 1], iarr[ir]); + } + if (arr[l] > arr[l + 1]) { + std::swap(arr[l], arr[l + 1]); + std::swap(iarr[l], iarr[l + 1]); + } + i = l + 1; + j = ir; + a = arr[l + 1]; + ia = iarr[l + 1]; + for (;;) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + std::swap(arr[i], arr[j]); + std::swap(iarr[i], iarr[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + iarr[l + 1] = iarr[j]; + iarr[j] = ia; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} diff --git a/src/APIP/pair_lambda_input_csp.h b/src/APIP/pair_lambda_input_csp.h new file mode 100644 index 0000000000..5dd8c5f50d --- /dev/null +++ b/src/APIP/pair_lambda_input_csp.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda_input/csp,PairLambdaInputCsp); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_INPUT_CSP_H +#define LMP_PAIR_LAMBDA_INPUT_CSP_H + +#include "pair_lambda_input.h" + +namespace LAMMPS_NS { + +class PairLambdaInputCsp : virtual public PairLambdaInput { + + public: + PairLambdaInputCsp(class LAMMPS *); + ~PairLambdaInputCsp(); + void settings(int, char **) override; + + protected: + // csp variables + double cut_csp_sq; ///< squared cutoff + int maxneigh; ///< number of atoms for which distsq and nearest are allocated + int nnn; ///< number of nearest neighbours that are used in the csp calculation + int nnn_buffer; ///< number of additional (to nnn) stored nearest neighbours + double *distsq; ///< distance sq to each neighbor + int *nearest; ///< atom indices of neighbors + + int calculate_lambda_input() override; + void select(int, int, double *); + void select2(int, int, double *, int *); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_lambda_zone.cpp b/src/APIP/pair_lambda_zone.cpp new file mode 100644 index 0000000000..c087ab687d --- /dev/null +++ b/src/APIP/pair_lambda_zone.cpp @@ -0,0 +1,309 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_lambda_zone.h" + +#include "atom.h" +#include "error.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLambdaZone::PairLambdaZone(LAMMPS *lmp) : + Pair(lmp), fix_lambda(nullptr), lambda_ta(nullptr), cut(nullptr) +{ + // set defaults + + cut_global = cut_lo = cut_hi = cut_hi_sq = cut_width = lambda_non_group = -1; + groupbit = -1; + nmax_ta = 0; + + timer = 0; + n_calculations = 0; + time_per_atom = -1; +} + +/* ---------------------------------------------------------------------- */ + +PairLambdaZone::~PairLambdaZone() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } + + if (nmax_ta > 0) memory->destroy(lambda_ta); +} + +/* ---------------------------------------------------------------------- */ +void PairLambdaZone::coeff(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + cut[i][j] = cut_global; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLambdaZone::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + for (int i = 1; i < n; i++) + for (int j = i; j < n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(cut, n, n, "pair:cut"); +} + +/* ---------------------------------------------------------------------- */ + +void PairLambdaZone::compute(int eflag, int vflag) +{ + // basic stuff (see pair_zero) + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); + + calculate_lambda(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLambdaZone::settings(int narg, char **arg) +{ + // parse arguments + if (narg != 1) error->all(FLERR, "pair_lambda_zone: expected 1 instead of {} arguments", narg); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + if (cut_global <= 0) error->all(FLERR, "pair_lambda_zone: cut_global = {} <= 0", cut_global); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLambdaZone::init_style() +{ + if (!atom->lambda_input_ta_flag) + error->all(FLERR, "pair_lambda_zone requires an atom style with lambda_input_ta"); + + // find thermo style + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda") == 0) { + fix_lambda = modify->fix[i]; + count++; + } + } + if (count != 1) error->all(FLERR, "Exact one fix lambda required"); + + int dim = 0; + cut_lo = *((double *) fix_lambda->extract("fix_lambda:cut_lo", dim)); + cut_hi = *((double *) fix_lambda->extract("fix_lambda:cut_hi", dim)); + cut_hi_sq = *((double *) fix_lambda->extract("fix_lambda:cut_hi_sq", dim)); + cut_width = *((double *) fix_lambda->extract("fix_lambda:cut_width", dim)); + lambda_non_group = *((double *) fix_lambda->extract("fix_lambda:lambda_non_group", dim)); + groupbit = fix_lambda->groupbit; + + if (cut_hi > cut_global) error->all(FLERR, "The r_lambda_hi > neighbour_list_cutoff."); + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLambdaZone::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } + return cut[i][j]; +} + +/** + * calculate new lambda with lambda_input_ta of own and ghost atoms. + * Search local maximum of neighbouring atoms for each atom. + * input: lambda_input_ta of own + ghost particles + * output: lambda_input_ta of own particles + */ + +void PairLambdaZone::calculate_lambda() +{ + double timer_start = platform::walltime(); + + double xtmp, ytmp, ztmp, delx, dely, delz, lambda_tmp, rsq, lambda_new; + double **x, *lambda_input_ta; + int allnum, ii, i, nlocal, nall, jnum, j, jj, loop_iterations; + int *ilist, *mask, *jlist, *numneigh, **firstneigh; + + mask = atom->mask; + x = atom->x; + lambda_input_ta = atom->lambda_input_ta; + + nlocal = atom->nlocal; + nall = nlocal + atom->nghost; + + if (nlocal > nmax_ta) { + memory->destroy(lambda_ta); + nmax_ta = nlocal; + memory->create(lambda_ta, nmax_ta, "pair/lambda:lambda_ta"); + } + + // 1 set lambda for own particles + for (i = 0; i < nlocal; i++) { + lambda_ta[i] = (mask[i] & groupbit) ? lambda_input_ta[i] : lambda_non_group; + } + + // 2 loop over all atoms with non-simple lambda + loop_iterations = 0; + + if (cut_hi_sq > 0) { + ilist = list->ilist; + allnum = list->inum + list->gnum; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + // skip simple atoms and non-group atoms + // which do not influence the lambda_ta of neighbouring atoms + if (lambda_input_ta[i] == 1 || (!(mask[i] & groupbit))) { continue; } + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + lambda_tmp = 1 - lambda_input_ta[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + loop_iterations++; + + // 3 loop over neighbours to set their lambda_ta + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // it is not required to set lambda_ta of ghosts or non-group atoms + if (j >= nlocal || (!(mask[j] & groupbit))) { continue; } + + // the neighbour j is already complex -> skip + if (lambda_ta[j] == 0) { continue; } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= cut_hi_sq) { continue; } + + lambda_new = 1 - lambda_tmp * switching_function_poly_distance(sqrt(rsq)); + + // more complex lambda_ta found ? set lambda_ta for ngh + if (lambda_new < lambda_ta[j]) lambda_ta[j] = lambda_new; + } + } + } + + // copy calculated lambda max back to lambda_ta + for (i = 0; i < nlocal; i++) lambda_input_ta[i] = lambda_ta[i]; + + timer += platform::walltime() - timer_start; + n_calculations += loop_iterations; +} + +// helper function +// similar to cutoff_func_poly in ace_radial.cpp +// compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function +// the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region +double PairLambdaZone::switching_function_poly_distance(double input) +{ + // calculate lambda + if (input <= cut_lo) { + return 1; + } else if (input >= cut_hi) { + return 0; + } else { + double deltatmp = 1 - 2 * (1 + (input - cut_hi) / (cut_width)); + return 0.5 + 7.5 / 2. * (deltatmp / 4. - pow(deltatmp, 3) / 6. + pow(deltatmp, 5) / 20.); + } +} + +/* ---------------------------------------------------------------------- + set return values for timers and counted particles +------------------------------------------------------------------------- */ + +void PairLambdaZone::calculate_time_per_atom() +{ + if (n_calculations > 0) + time_per_atom = timer / n_calculations; + else + time_per_atom = -1; + + // reset + timer = 0; + n_calculations = 0; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLambdaZone::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str, "lambda_zone:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_lambda_zone.h b/src/APIP/pair_lambda_zone.h new file mode 100644 index 0000000000..5766945fb7 --- /dev/null +++ b/src/APIP/pair_lambda_zone.h @@ -0,0 +1,76 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lambda/zone,PairLambdaZone); +// clang-format on +#else + +#ifndef LMP_PAIR_LAMBDA_ZONE_H +#define LMP_PAIR_LAMBDA_ZONE_H + +#include "fix.h" +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLambdaZone : public Pair { + friend class FixLambda; + + public: + PairLambdaZone(class LAMMPS *); + ~PairLambdaZone() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void *extract(const char *, int &) override; + + protected: + class Fix *fix_lambda; + + // pro forma pair style variables + double **cut; + + // lambda calculation variables + double timer; ///< accumulated compute time + double time_per_atom; ///< compute time for one atom + int n_calculations; ///< number of accumulated computations + + double cut_global; ///< used cutoff + double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 + double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 + double cut_width; ///< cut_hi - cut_lo + double cut_hi_sq; ///< cut_hi_sq * cut_hi_sq + double lambda_non_group; ///< lambda for atoms that are not in the group of this fix + int groupbit; ///< group for which lambda is calculated + + // variables for calculation + double *lambda_ta; ///< time averaged lambda input + int nmax_ta; ///< size of lambda_ta + + virtual void allocate(); + void calculate_time_per_atom(); + void calculate_lambda(); + double switching_function_poly_distance(double); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_apip.cpp b/src/APIP/pair_pace_apip.cpp new file mode 100644 index 0000000000..1ab2fbdb80 --- /dev/null +++ b/src/APIP/pair_pace_apip.cpp @@ -0,0 +1,609 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* +This file is a modified version of src/ML-PACE/pair_pace.cpp. + +Original copyright: +Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, + Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1, + Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1 + +^1: Ruhr-University Bochum, Bochum, Germany +^2: University of Cambridge, Cambridge, United Kingdom +^3: Sandia National Laboratories, Albuquerque, New Mexico, USA +^4: University of British Columbia, Vancouver, BC, Canada +*/ + +// +// Originally created by Lysogorskiy Yury on 27.02.20. +// Adaptive precision added by David Immel in 2025 +// (d.immel@fz-juelich.de, FZJ, Germany). +// + +#include "pair_pace_apip.h" + +#include "atom.h" +#include "atom_vec_apip.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include + +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" +#include "ace/ace_b_basis.h" + +namespace LAMMPS_NS { +struct ACEImpl { + ACEImpl() : basis_set(nullptr), ace(nullptr) {} + ~ACEImpl() + { + delete basis_set; + delete ace; + } + ACECTildeBasisSet *basis_set; + ACERecursiveEvaluator *ace; +}; +} // namespace LAMMPS_NS + +using namespace LAMMPS_NS; +using namespace MathConst; + +static char const *const elements_pace[] = { + "X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", + "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", + "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", + "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", + "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", + "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", + "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"}; +static constexpr int elements_num_pace = sizeof(elements_pace) / sizeof(const char *); + +static int AtomicNumberByName_pace(char *elname) +{ + for (int i = 1; i < elements_num_pace; i++) + if (strcmp(elname, elements_pace[i]) == 0) return i; + return -1; +} + +/* ---------------------------------------------------------------------- */ +PairPACEapip::PairPACEapip(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + + nmax_corerep = 0; + flag_corerep_factor = 0; + corerep_factor = nullptr; + + aceimpl = new ACEImpl; + recursive = false; + + scale = nullptr; + + chunksize = 4096; + + // start of adaptive-precision modifications by DI + lambda_thermostat = true; + + n_computations_accumulated = 0; + time_wall_accumulated = 0; + time_per_atom = -1; + // end of adaptive-precision modifications by DI +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairPACEapip::~PairPACEapip() +{ + if (copymode) return; + + delete aceimpl; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(scale); + memory->destroy(corerep_factor); + } +} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +// written by DI. This function is required for the adaptive-precision. +int PairPACEapip::check_abort_condition(double *lambda, double *lambda_const, int *lambda_required, + int i) +{ + if ((lambda[i] == 1) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 1))) { + lambda_required[i] |= LambdaRequired::NO_COMPLEX; + return 1; + } + lambda_required[i] |= LambdaRequired::COMPLEX; + return 0; +} + +/** + * @return prefactor 1-lambda which is used for a precise ACE potential + */ + +// written by DI. This function is required for the adaptive-precision. +double PairPACEapip::compute_factor_lambda(double lambda) +{ + return 1 - lambda; +} + +/** + * @return atom->e_complex which is used for a precise ACE potential + */ + +// written by DI. This function is required for the adaptive-precision. +double *PairPACEapip::get_e_ref_ptr() +{ + return atom->e_complex; +} + +/* ---------------------------------------------------------------------- */ + +void PairPACEapip::compute(int eflag, int vflag) +{ + + // start of adaptive-precision modifications by DI + // start timers + double time_wall_start = platform::walltime(); + double *lambda = atom->lambda; + int *lambda_required = atom->lambda_required; + + double **f_const_lambda = nullptr; + double **f_dyn_lambda = nullptr; + double *e_ref = nullptr; + double *lambda_const = nullptr; + if (lambda_thermostat) { + f_const_lambda = atom->f_const_lambda; + f_dyn_lambda = atom->f_dyn_lambda; + e_ref = get_e_ref_ptr(); + lambda_const = atom->lambda_const; + } + int n_computations = 0; + // end of adaptive-precision modifications by DI + + int i, j, ii, jj, inum, jnum; + double delx, dely, delz, evdwl; + double fij[3]; + int *ilist, *jlist, *numneigh, **firstneigh; + + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + + // number of atoms in cell + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + // inum: length of the neighborlists list + inum = list->inum; + + // ilist: list of "i" atoms for which neighbor lists exist + ilist = list->ilist; + + //numneigh: the length of each these neigbor list + numneigh = list->numneigh; + + // the pointer to the list of neighbors of "i" + firstneigh = list->firstneigh; + + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } + + //determine the maximum number of neighbours + int max_jnum = 0; + int nei = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + jnum = numneigh[i]; + nei = nei + jnum; + if (jnum > max_jnum) max_jnum = jnum; + } + + aceimpl->ace->resize_neighbours_cache(max_jnum); + + //loop over atoms + for (ii = 0; ii < inum; ii++) { + i = list->ilist[ii]; + const int itype = type[i]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // start of adaptive-precision modifications by DI + // Abort calculation when ace is not required for this atom. + // All force and energy contributions calculated in the following are weighted with + // 1-lambda when ace is used as precise potential (and with lambda if ace is used as simple potential). + // As this weighting factor can be 0, i.e. there is no contribution, one can abort the calculation + // of this atom in this case. + if (check_abort_condition(lambda, lambda_const, lambda_required, i)) { continue; } + n_computations++; + // set factor required for forces and for energy summation + // fast potential: lambda + // precise potential: 1-lambda + const double factor_lambda_i = compute_factor_lambda(lambda[i]); + const double factor_lambdaconst_i = + (lambda_thermostat ? compute_factor_lambda(lambda_const[i]) : 0); + // end of adaptive-precision modifications by DI + + // checking if neighbours are actually within cutoff range is done inside compute_atom + // mapping from LAMMPS atom types ('type' array) to ACE species is done inside compute_atom + // by using 'aceimpl->ace->element_type_mapping' array + // x: [r0 ,r1, r2, ..., r100] + // i = 0 ,1 + // jnum(0) = 50 + // jlist(neigh ind of 0-atom) = [1,2,10,7,99,25, .. 50 element in total] + + try { + aceimpl->ace->compute_atom(i, x, type, jnum, jlist); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + + if (flag_corerep_factor) corerep_factor[i] = 1 - aceimpl->ace->ace_fcut; + + // 'compute_atom' will update the `aceimpl->ace->e_atom` and `aceimpl->ace->neighbours_forces(jj, alpha)` arrays + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + + fij[0] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 0); + fij[1] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 1); + fij[2] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 2); + + // start of adaptive-precision modifications by DI + // The force contributions fij need to be weighted with 1-lambda[i] + // (or lambda[i] in case of a fast ace potential). + f[i][0] += factor_lambda_i * fij[0]; + f[i][1] += factor_lambda_i * fij[1]; + f[i][2] += factor_lambda_i * fij[2]; + f[j][0] -= factor_lambda_i * fij[0]; + f[j][1] -= factor_lambda_i * fij[1]; + f[j][2] -= factor_lambda_i * fij[2]; + + if (lambda_thermostat) { + f_dyn_lambda[i][0] += factor_lambda_i * fij[0]; + f_dyn_lambda[i][1] += factor_lambda_i * fij[1]; + f_dyn_lambda[i][2] += factor_lambda_i * fij[2]; + f_dyn_lambda[j][0] -= factor_lambda_i * fij[0]; + f_dyn_lambda[j][1] -= factor_lambda_i * fij[1]; + f_dyn_lambda[j][2] -= factor_lambda_i * fij[2]; + f_const_lambda[i][0] += factor_lambdaconst_i * fij[0]; + f_const_lambda[i][1] += factor_lambdaconst_i * fij[1]; + f_const_lambda[i][2] += factor_lambdaconst_i * fij[2]; + f_const_lambda[j][0] -= factor_lambdaconst_i * fij[0]; + f_const_lambda[j][1] -= factor_lambdaconst_i * fij[1]; + f_const_lambda[j][2] -= factor_lambdaconst_i * fij[2]; + } + // end of adaptive-precision modifications by DI + + // tally per-atom virial contribution + if (vflag_either) + // following line of code modified by DI + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, factor_lambda_i * fij[0], + factor_lambda_i * fij[1], factor_lambda_i * fij[2], -delx, -dely, -delz); + } + + // tally energy contribution + // start of adaptive-precision modifications by DI + if (eflag_either || lambda_thermostat) { + // The potential energy needs to be stored to apply the + // energy correction with the local thermostat. + if (e_ref) e_ref[i] = scale[itype][itype] * aceimpl->ace->e_atom; + // evdwl = energy of atom I + // The potential energy is weighted with lambda[i] as well. + evdwl = factor_lambda_i * scale[itype][itype] * aceimpl->ace->e_atom; + // end of adaptive-precision modifications by DI + ev_tally_full(i, 2.0 * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + + // end modifications YL + + // start of adaptive-precision modifications by DI + // stop timers + time_wall_accumulated += platform::walltime() - time_wall_start; + n_computations_accumulated += n_computations; + // end of adaptive-precision modifications by DI +} + +/* ---------------------------------------------------------------------- */ + +void PairPACEapip::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + memory->create(cutsq, n, n, "pair:cutsq"); + memory->create(scale, n, n, "pair:scale"); + map = new int[n]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairPACEapip::settings(int narg, char **arg) +{ + if (narg > 3) utils::missing_cmd_args(FLERR, "pair_style pace", error); + + // ACE potentials are parameterized in metal units + if (strcmp("metal", update->unit_style) != 0) + error->all(FLERR, "ACE potentials require 'metal' units"); + + recursive = true; // default evaluator style: RECURSIVE + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "recursive") == 0) { + recursive = true; + iarg += 1; + } else if (strcmp(arg[iarg], "product") == 0) { + recursive = false; + iarg += 1; + } else if (strcmp(arg[iarg], "chunksize") == 0) { + chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else + error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "ACE version: {}.{}.{}\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY); + if (recursive) + utils::logmesg(lmp, "Recursive evaluator is used by ACE\n"); + else + utils::logmesg(lmp, "Product evaluator is used by ACE\n"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairPACEapip::coeff(int narg, char **arg) +{ + + if (!allocated) allocate(); + + map_element2type(narg - 3, arg + 3); + + auto potential_file_name = utils::get_potential_file_path(arg[2]); + + //load potential file + delete aceimpl->basis_set; + if (comm->me == 0) utils::logmesg(lmp, "Loading {}\n", potential_file_name); + // if potential is in ACEBBasisSet (YAML) format, then convert to ACECTildeBasisSet automatically + if (utils::strmatch(potential_file_name, ".*\\.yaml$")) { + ACEBBasisSet bBasisSet = ACEBBasisSet(potential_file_name); + ACECTildeBasisSet cTildeBasisSet = bBasisSet.to_ACECTildeBasisSet(); + aceimpl->basis_set = new ACECTildeBasisSet(cTildeBasisSet); + } else { + aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "Total number of basis functions\n"); + + for (SPECIES_TYPE mu = 0; mu < aceimpl->basis_set->nelements; mu++) { + int n_r1 = aceimpl->basis_set->total_basis_size_rank1[mu]; + int n = aceimpl->basis_set->total_basis_size[mu]; + utils::logmesg(lmp, "\t{}: {} (r=1) {} (r>1)\n", aceimpl->basis_set->elements_name[mu], n_r1, + n); + } + } + + // read args that map atom types to PACE elements + // map[i] = which element the Ith atom type is, -1 if not mapped + // map[0] is not used + + delete aceimpl->ace; + aceimpl->ace = new ACERecursiveEvaluator(); + aceimpl->ace->set_recursive(recursive); + aceimpl->ace->element_type_mapping.init(atom->ntypes + 1); + + const int n = atom->ntypes; + for (int i = 1; i <= n; i++) { + char *elemname = arg[2 + i]; + if (strcmp(elemname, "NULL") == 0) { + // species_type=-1 value will not reach ACE Evaluator::compute_atom, + // but if it will ,then error will be thrown there + aceimpl->ace->element_type_mapping(i) = -1; + map[i] = -1; + if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i); + } else { + int atomic_number = AtomicNumberByName_pace(elemname); + if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname); + SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname); + if (mu != -1) { + if (comm->me == 0) + utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i, + elemname, mu); + map[i] = mu; + // set up LAMMPS atom type to ACE species mapping for ace evaluator + aceimpl->ace->element_type_mapping(i) = mu; + } else { + error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname, + potential_file_name); + } + } + } + + // initialize scale factor + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) scale[i][j] = 1.0; + } + + aceimpl->ace->set_basis(*aceimpl->basis_set, 1); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairPACEapip::init_style() +{ + if (atom->tag_enable == 0) error->all(FLERR, "Pair style pace requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style pace requires newton pair on"); + + // start of adaptive-precision modifications by DI + if (!atom->lambda_required_flag) + error->all(FLERR, "pair style pace/apip requires an atom style with lambda_required."); + if (!atom->lambda_flag) + error->all(FLERR, "Pair style pace/apip requires an atom style with lambda"); + // end of adaptive-precision modifications by DI + + // request a full neighbor list + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairPACEapip::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + //cutoff from the basis set's radial functions settings + scale[j][i] = scale[i][j]; + return aceimpl->basis_set->radial_functions->cut(map[i], map[j]); +} + +/** + * setup specific to this pair style + * Determine whether there is a fix lambda_thermostat or not and set + * lambda_thermostat. + */ + +// written by DI. This function is required for the adaptive-precision. +void PairPACEapip::setup() +{ + if (modify->get_fix_by_style("^lambda_thermostat$").size() == 0) { + lambda_thermostat = false; + } else { + lambda_thermostat = true; + if (!atom->lambda_const_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with lambda_const for a local thermostat."); + if (!atom->e_simple_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_simple for a local thermostat."); + if (!atom->e_complex_flag) + error->all( + FLERR, + "Pair style pace/apip requires an atom style with e_complex for a local thermostat."); + if (!atom->f_const_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + if (!atom->f_dyn_lambda_flag) + error->all(FLERR, + "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "thermostat."); + } +} + +/** + * set return values for timers and number of computed particles + */ + +// written by DI. This function is required for the adaptive-precision. +void PairPACEapip::calculate_time_per_atom() +{ + if (n_computations_accumulated > 0) + time_per_atom = time_wall_accumulated / n_computations_accumulated; + else + time_per_atom = -1; + + // reset + time_wall_accumulated = 0; + n_computations_accumulated = 0; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEapip::extract(const char *str, int &dim) +{ + dim = 0; + //check if str=="corerep_flag" then compute extrapolation grades on this iteration + if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor; + // DI: The following option is required for the adaptive precision. + if (strcmp(str, "pace/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + return nullptr; +} + +/* ---------------------------------------------------------------------- + peratom requests from FixPair + return ptr to requested data + also return ncol = # of quantites per atom + 0 = per-atom vector + 1 or more = # of columns in per-atom array + return NULL if str is not recognized +---------------------------------------------------------------------- */ +void *PairPACEapip::extract_peratom(const char *str, int &ncol) +{ + if (strcmp(str, "corerep") == 0) { + ncol = 0; + return (void *) corerep_factor; + } + + return nullptr; +} diff --git a/src/APIP/pair_pace_apip.h b/src/APIP/pair_pace_apip.h new file mode 100644 index 0000000000..d19e636f65 --- /dev/null +++ b/src/APIP/pair_pace_apip.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* +This file is a modified version of src/ML-PACE/pair_pace.h. + +Original copyright: +Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, + Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1, + Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1 + +^1: Ruhr-University Bochum, Bochum, Germany +^2: University of Cambridge, Cambridge, United Kingdom +^3: Sandia National Laboratories, Albuquerque, New Mexico, USA +^4: University of British Columbia, Vancouver, BC, Canada +*/ + +// +// Originally created by Lysogorskiy Yury on 27.02.20. +// Adaptive precision added by David Immel in 2025 +// (d.immel@fz-juelich.de, FZJ, Germany). +// + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/apip,PairPACEapip); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_APIP_H +#define LMP_PAIR_PACE_APIP_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairPACEapip : public Pair { + public: + PairPACEapip(class LAMMPS *); + ~PairPACEapip() override; + + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void setup() override; + + void *extract(const char *, int &) override; + void *extract_peratom(const char *, int &) override; + + protected: + struct ACEImpl *aceimpl; + int nmax_corerep; + + virtual void allocate(); + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) + int flag_corerep_factor; + + double **scale; + bool recursive; // "recursive" option for ACERecursiveEvaluator + + int chunksize; + + // start of adaptive-precision modifications by DI + virtual double *get_e_ref_ptr(); + virtual double compute_factor_lambda(double); + virtual int check_abort_condition(double *, double *, int *, int); + + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat + + void calculate_time_per_atom(); + + // stats required for load balancing + int n_computations_accumulated; // number of accumulated computations + double time_wall_accumulated; // accumulated compute time + double time_per_atom; // average time of one computation + // end of adaptive-precision modifications by DI +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_apip_fast.cpp b/src/APIP/pair_pace_apip_fast.cpp new file mode 100644 index 0000000000..ec26a0a242 --- /dev/null +++ b/src/APIP/pair_pace_apip_fast.cpp @@ -0,0 +1,73 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_pace_apip_fast.h" + +#include "atom.h" +#include "atom_vec_apip.h" + +using namespace LAMMPS_NS; + +PairPACEapipFast::PairPACEapipFast(LAMMPS *lmp) : PairPACEapip(lmp) {} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +int PairPACEapipFast::check_abort_condition(double *lambda, double *lambda_const, + int *lambda_required, int i) +{ + if ((lambda[i] == 0) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 0))) { + lambda_required[i] |= LambdaRequired::NO_SIMPLE; + return 1; + } + lambda_required[i] |= LambdaRequired::SIMPLE; + return 0; +} + +/** + * @return prefactor lambda which is used for a fast ACE potential + */ + +double PairPACEapipFast::compute_factor_lambda(double lambda) +{ + return lambda; +} + +/** + * @return atom->e_simple which is used for a fast ACE potential + */ + +double *PairPACEapipFast::get_e_ref_ptr() +{ + return atom->e_simple; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEapipFast::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "pace/apip/fast:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_pace_apip_fast.h b/src/APIP/pair_pace_apip_fast.h new file mode 100644 index 0000000000..8a39f86975 --- /dev/null +++ b/src/APIP/pair_pace_apip_fast.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/apip/fast,PairPACEapipFast); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_APIP_FAST_H +#define LMP_PAIR_PACE_APIP_FAST_H + +#include "pair_pace_apip.h" + +namespace LAMMPS_NS { + +class PairPACEapipFast : public PairPACEapip { + public: + PairPACEapipFast(class LAMMPS *); + void *extract(const char *, int &) override; + + protected: + double *get_e_ref_ptr() override; + double compute_factor_lambda(double) override; + int check_abort_condition(double *, double *, int *, int) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_pace_apip_precise.cpp b/src/APIP/pair_pace_apip_precise.cpp new file mode 100644 index 0000000000..aadd05afef --- /dev/null +++ b/src/APIP/pair_pace_apip_precise.cpp @@ -0,0 +1,73 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "pair_pace_apip_precise.h" + +#include "atom.h" +#include "atom_vec_apip.h" + +using namespace LAMMPS_NS; + +PairPACEapipPrecise::PairPACEapipPrecise(LAMMPS *lmp) : PairPACEapip(lmp) {} + +/** + * Set lambda_required based on lambda and lambda_const + * @return true if this calculation is not required + */ + +int PairPACEapipPrecise::check_abort_condition(double *lambda, double *lambda_const, + int *lambda_required, int i) +{ + if ((lambda[i] == 1) && ((!lambda_thermostat) || (lambda_thermostat && lambda_const[i] == 1))) { + lambda_required[i] |= LambdaRequired::NO_COMPLEX; + return 1; + } + lambda_required[i] |= LambdaRequired::COMPLEX; + return 0; +} + +/** + * @return prefactor 1-lambda which is used for a precise ACE potential + */ + +double PairPACEapipPrecise::compute_factor_lambda(double lambda) +{ + return 1 - lambda; +} + +/** + * @return atom->e_complex which is used for a precise ACE potential + */ + +double *PairPACEapipPrecise::get_e_ref_ptr() +{ + return atom->e_complex; +} + +/* ---------------------------------------------------------------------- + extract method for extracting value of scale variable + ---------------------------------------------------------------------- */ +void *PairPACEapipPrecise::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "scale") == 0) return (void *) scale; + dim = 0; + if (strcmp(str, "pace/apip:time_per_atom") == 0) { + calculate_time_per_atom(); + return (void *) &time_per_atom; + } + return nullptr; +} diff --git a/src/APIP/pair_pace_apip_precise.h b/src/APIP/pair_pace_apip_precise.h new file mode 100644 index 0000000000..a1eeb4fff6 --- /dev/null +++ b/src/APIP/pair_pace_apip_precise.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pace/apip/precise,PairPACEapipPrecise); +// clang-format on +#else + +#ifndef LMP_PAIR_PACE_APIP_PRECISE_H +#define LMP_PAIR_PACE_APIP_PRECISE_H + +#include "pair_pace_apip.h" + +namespace LAMMPS_NS { + +class PairPACEapipPrecise : public PairPACEapip { + public: + PairPACEapipPrecise(class LAMMPS *); + void *extract(const char *, int &) override; + + protected: + double *get_e_ref_ptr() override; + double compute_factor_lambda(double) override; + int check_abort_condition(double *, double *, int *, int) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-PACE/Install.sh b/src/ML-PACE/Install.sh index c0a0958424..d86841da03 100644 --- a/src/ML-PACE/Install.sh +++ b/src/ML-PACE/Install.sh @@ -32,6 +32,7 @@ for file in *.cpp *.h; do test -f ${file} && action $file done + # edit 2 Makefile.package files to include/exclude package info if (test $1 = 1) then @@ -53,12 +54,20 @@ include ..\/..\/lib\/pace\/Makefile.lammps elif (test $1 = 0) then - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*pace[^ \t]* //' ../Makefile.package - fi + # The APIP package depends also on the pace library. + # Remove in Makefiles only if there are no remaining includes from APIP. + # grep searches also in kspace.cpp and thus returns no error. + if (test $(grep '#include "ace' ../*pace*.cpp | wc -l) = 0) then + + # update Makefiles + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*pace[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings + fi - if (test -e ../Makefile.package.settings) then - sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings fi fi diff --git a/src/Makefile b/src/Makefile index f4eafbf299..0dcbdb3b7f 100644 --- a/src/Makefile +++ b/src/Makefile @@ -59,6 +59,7 @@ PACKAGE = \ kspace \ adios \ amoeba \ + apip \ asphere \ awpmd \ bocs \ @@ -225,6 +226,7 @@ PACKLIB = \ python \ voronoi \ adios \ + apip \ atc \ awpmd \ colvars \ @@ -252,6 +254,7 @@ PACKINT = atc awpmd colvars electrode gpu kokkos lepton ml-pod poems PACKEXT = \ adios \ + apip \ h5md \ kim \ machdyn \ diff --git a/src/atom.cpp b/src/atom.cpp index bbc00dec75..574bf8ede3 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -220,6 +220,11 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), a area = ed = em = epsilon = curvature = q_scaled = nullptr; + // APIP package + lambda_const = lambda = lambda_input = lambda_input_ta = e_simple = e_complex = nullptr; + lambda_required = nullptr; + f_const_lambda = f_dyn_lambda = nullptr; + // end of customization section // -------------------------------------------------------------------- @@ -575,6 +580,17 @@ void Atom::peratom_create() add_peratom("curvature",&curvature,DOUBLE,0); add_peratom("q_scaled",&q_scaled,DOUBLE,0); + // APIP package + add_peratom("lambda",&lambda,DOUBLE,0); + add_peratom("lambda_required",&lambda_required,INT,0); + add_peratom("lambda_input",&lambda_input,DOUBLE,0); + add_peratom("lambda_input_ta",&lambda_input_ta,DOUBLE,0); + add_peratom("e_simple",&e_simple,DOUBLE,0); + add_peratom("e_complex",&e_complex,DOUBLE,0); + add_peratom("lambda_const",&lambda_const,DOUBLE,0); + add_peratom("f_const_lambda",&f_const_lambda,DOUBLE,3,1); + add_peratom("f_dyn_lambda",&f_dyn_lambda,DOUBLE,3,1); + // end of customization section // -------------------------------------------------------------------- } @@ -658,6 +674,7 @@ void Atom::set_atomflag_defaults() contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0; eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0; nspecial15_flag = 0; + lambda_flag = e_simple_flag = e_complex_flag = lambda_input_flag = lambda_input_ta_flag = lambda_required_flag = f_const_lambda_flag = f_dyn_lambda_flag = lambda_const_flag = 0; pdscale = 1.0; } @@ -3116,6 +3133,18 @@ void *Atom::extract(const char *name) if (strcmp(name,"curvature") == 0) return (void *) curvature; if (strcmp(name,"q_scaled") == 0) return (void *) q_scaled; + // APIP package + + if (strcmp(name,"lambda") == 0) return (void *) lambda; + if (strcmp(name,"lambda_required") == 0) return (void *) lambda_required; + if (strcmp(name,"lambda_input") == 0) return (void *) lambda_input; + if (strcmp(name,"lambda_input_ta") == 0) return (void *) lambda_input_ta; + if (strcmp(name,"e_simple") == 0) return (void *) e_simple; + if (strcmp(name,"e_complex") == 0) return (void *) e_complex; + if (strcmp(name,"f_const_lambda") == 0) return (void *) f_const_lambda; + if (strcmp(name,"f_dyn_lambda") == 0) return (void *) f_dyn_lambda; + if (strcmp(name,"lambda_const") == 0) return (void *) lambda_const; + // end of customization section // -------------------------------------------------------------------- @@ -3247,6 +3276,17 @@ int Atom::extract_datatype(const char *name) if (strcmp(name,"curvature") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"q_unscaled") == 0) return LAMMPS_DOUBLE; + // PACE package + + if (strcmp(name,"lambda") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"lambda_required") == 0) return LAMMPS_INT; + if (strcmp(name,"lambda_input") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"lambda_input_ta") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"e_simple") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"e_complex") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"lambda_const") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"f_const_lambda") == 0) return LAMMPS_DOUBLE_2D; + if (strcmp(name,"f_dyn_lambda") == 0) return LAMMPS_DOUBLE_2D; // end of customization section // -------------------------------------------------------------------- @@ -3383,6 +3423,18 @@ int Atom::extract_size(const char *name, int type) if (strcmp(name, "smd_data_9") == 0) return 9; if (strcmp(name, "smd_stress") == 0) return 6; + + // APIP package + if (strcmp(name, "lambda") == 0) return nlocal; + if (strcmp(name, "lambda_required") == 0) return nlocal; + if (strcmp(name, "lambda_input") == 0) return nlocal; + if (strcmp(name, "lambda_input_ta") == 0) return nlocal; + if (strcmp(name, "e_simple") == 0) return nlocal; + if (strcmp(name, "e_complex") == 0) return nlocal; + if (strcmp(name, "lambda_const") == 0) return nlocal; + if (strcmp(name, "f_const_lambda") == 0) return nall; + if (strcmp(name, "f_dyn_lambda") == 0) return nall; + } // custom arrays diff --git a/src/atom.h b/src/atom.h index c98f06cbe8..eed245f401 100644 --- a/src/atom.h +++ b/src/atom.h @@ -177,6 +177,11 @@ class Atom : protected Pointers { double *area, *ed, *em, *epsilon, *curvature, *q_scaled; + // APIP package + + double *lambda, *lambda_input, *lambda_input_ta, *e_simple, *e_complex, **f_const_lambda, **f_dyn_lambda, *lambda_const; + int *lambda_required; + // end of customization section // -------------------------------------------------------------------- @@ -225,6 +230,10 @@ class Atom : protected Pointers { int dielectric_flag; + // APIP package + + int lambda_flag, e_simple_flag, e_complex_flag, lambda_input_flag, lambda_input_ta_flag, lambda_required_flag, f_const_lambda_flag, f_dyn_lambda_flag, lambda_const_flag; + // end of customization section // -------------------------------------------------------------------- diff --git a/src/atom_vec_apip.cpp b/src/atom_vec_apip.cpp new file mode 100644 index 0000000000..aab5c7e4c6 --- /dev/null +++ b/src/atom_vec_apip.cpp @@ -0,0 +1,96 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "atom_vec_apip.h" + +#include "atom.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = Atom::ATOMIC; + mass_type = PER_TYPE; + forceclearflag = 1; + + double *lambda, *lambda_input, *lambda_input_ta, *lambda_const, *e_simple, *e_complex, + **f_const_lambda, **f_dyn_lambda; + int *lambda_required; + atom->lambda_flag = 1; + atom->lambda_input_flag = 1; + atom->lambda_input_ta_flag = 1; + atom->lambda_const_flag = 1; + atom->lambda_required_flag = 1; + atom->e_simple_flag = 1; + atom->e_complex_flag = 1; + atom->f_const_lambda_flag = 1; + atom->f_dyn_lambda_flag = 1; + + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + // The full list of fields is in atom_vec.cpp + fields_copy = {"lambda", "lambda_required", "lambda_input", "lambda_input_ta", "lambda_const"}; + fields_comm = {"lambda", "lambda_required", "lambda_input_ta", "lambda_const"}; + fields_comm_vel = {}; + fields_border = {"lambda", "lambda_required", "lambda_input_ta", "lambda_const"}; + fields_border_vel = {}; + fields_exchange = {"lambda", "lambda_required", "lambda_input_ta", "lambda_const"}; + fields_restart = {"lambda", "lambda_required", "lambda_input", "lambda_input_ta", "lambda_const"}; + fields_create = {}; + fields_grow = { + "lambda", "lambda_required", "lambda_input", "lambda_input_ta", "lambda_const", + "e_simple", "e_complex", "f_const_lambda", "f_dyn_lambda"}; // allocates memory + fields_reverse = {"f_const_lambda", + "f_dyn_lambda"}; // communication of force after calculation + fields_data_atom = {"id", "type", "x"}; + fields_data_vel = {"id", "v"}; + + setup_fields(); +} + +/* ---------------------------------------------------------------------- + set local copies of all grow ptrs used by this class, except defaults + needed in replicate when 2 atom classes exist and it calls pack_restart() +------------------------------------------------------------------------- */ + +void AtomVecApip::grow_pointers() +{ + lambda = atom->lambda; + lambda_required = atom->lambda_required; + lambda_input = atom->lambda_input; + lambda_input_ta = atom->lambda_input_ta; + lambda_const = atom->lambda_const; + e_simple = atom->e_simple; + e_complex = atom->e_complex; + f_const_lambda = atom->f_const_lambda; + f_dyn_lambda = atom->f_dyn_lambda; +} + +/* ---------------------------------------------------------------------- + clear extra forces starting at atom n + natoms = # of atoms to clear + nbytes = natoms * sizeof(double) + requires forceclearflag = 1 to be called +------------------------------------------------------------------------- */ + +void AtomVecApip::force_clear(int n, size_t nbytes) +{ + memset(&f_const_lambda[n][0], 0, 3 * nbytes); + memset(&f_dyn_lambda[n][0], 0, 3 * nbytes); + memset(&lambda_required[n], 0, nbytes / sizeof(double) * sizeof(int)); +} diff --git a/src/atom_vec_apip.h b/src/atom_vec_apip.h new file mode 100644 index 0000000000..a6a49de982 --- /dev/null +++ b/src/atom_vec_apip.h @@ -0,0 +1,58 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS +// clang-format off +AtomStyle(apip,AtomVecApip); +// clang-format on +#else + +#ifndef LMP_ATOM_VEC_APIP_H +#define LMP_ATOM_VEC_APIP_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecApip : public AtomVec { + public: + AtomVecApip(class LAMMPS *); + + void grow_pointers(); + + void force_clear(int, size_t) override; + + protected: + double *lambda, *lambda_input, *lambda_const, *lambda_input_ta, *e_simple, *e_complex, + **f_const_lambda, **f_dyn_lambda; + int *lambda_required; +}; + +#ifndef LMP_ATOM_LAMBDA_REQUIRED +#define LMP_ATOM_LAMBDA_REQUIRED +namespace LambdaRequired { + + enum { + UNKNOWN = 0, + SIMPLE = 1 << 0, + NO_SIMPLE = 1 << 1, + COMPLEX = 1 << 2, + NO_COMPLEX = 1 << 3, + }; +} // namespace LambdaRequired +#endif + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index b95b7267dc..3aa4043920 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -331,6 +331,27 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner3z; + } else if (strcmp(arg[iarg],"lambda") == 0) { + if (!atom->lambda_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_lambda; + } else if (strcmp(arg[iarg],"lambda_input") == 0) { + if (!atom->lambda_input_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_lambda_input; + } else if (strcmp(arg[iarg],"lambda_required") == 0) { + if (!atom->lambda_required_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_lambda_required; + } else if (strcmp(arg[iarg],"e_simple") == 0) { + if (!atom->e_simple_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_e_simple; + } else if (strcmp(arg[iarg],"e_complex") == 0) { + if (!atom->e_complex_flag) + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); + pack_choice[i] = &ComputePropertyAtom::pack_e_complex; + // custom per-atom vector or array } else if (utils::strmatch(arg[iarg],"^[id]2?_")) { @@ -1564,6 +1585,81 @@ void ComputePropertyAtom::pack_tqz(int n) /* ---------------------------------------------------------------------- */ +void ComputePropertyAtom::pack_lambda(int n) +{ + double *lambda = atom->lambda; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = lambda[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_lambda_input(int n) +{ + double *lambda_input = atom->lambda_input; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = lambda_input[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_lambda_required(int n) +{ + int *lambda_required = atom->lambda_required; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = lambda_required[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_e_simple(int n) +{ + double *e_simple = atom->e_simple; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = e_simple[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_e_complex(int n) +{ + double *e_complex = atom->e_complex; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = e_complex[i]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + void ComputePropertyAtom::pack_end1x(int n) { AtomVecLine::Bonus *bonus = avec_line->bonus; diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index d4f4db564f..c9cccf630b 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -137,6 +137,12 @@ class ComputePropertyAtom : public Compute { void pack_d2name(int); void pack_atom_style(int); + + void pack_lambda(int); + void pack_lambda_required(int); + void pack_lambda_input(int); + void pack_e_simple(int); + void pack_e_complex(int); }; } // namespace LAMMPS_NS diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index dd53511e09..b3071d8cf1 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -45,6 +45,7 @@ enum{ID,MOL,PROC,PROCP1,TYPE,TYPELABEL,ELEMENT,MASS, Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER, OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ, TQX,TQY,TQZ, + LAMBDA,LAMBDA_INPUT,LAMBDA_REQUIRED,ESIMPLE,ECOMPLEX, // APIP package COMPUTE,FIX,VARIABLE,IVEC,DVEC,IARRAY,DARRAY}; enum{LT,LE,GT,GE,EQ,NEQ,XOR}; @@ -1223,6 +1224,25 @@ int DumpCustom::count() double **darray = atom->darray[iwhich]; ptr = &darray[0][argindex[i]-1]; nstride = atom->dcols[iwhich]; + + // APIP package + } else if (thresh_array[ithresh] == LAMBDA) { + ptr = &atom->lambda[0]; + nstride = 1; + } else if (thresh_array[ithresh] == LAMBDA_INPUT) { + ptr = &atom->lambda_input[0]; + nstride = 1; + } else if (thresh_array[ithresh] == LAMBDA_REQUIRED) { + int *lambda_required = atom->lambda_required; + for (i = 0; i < nlocal; i++) dchoose[i] = lambda_required[i]; + ptr = dchoose; + nstride = 1; + } else if (thresh_array[ithresh] == ESIMPLE) { + ptr = &atom->e_simple[0]; + nstride = 1; + } else if (thresh_array[ithresh] == ECOMPLEX) { + ptr = &atom->e_complex[0]; + nstride = 1; } // unselect atoms that don't meet threshold criterion @@ -1624,6 +1644,33 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_tqz; vtype[iarg] = Dump::DOUBLE; + // APIP package + } else if (strcmp(arg[iarg],"lambda") == 0) { + if (!atom->lambda_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[iarg] = &DumpCustom::pack_lambda; + vtype[iarg] = Dump::DOUBLE; + } else if (strcmp(arg[iarg],"lambda_input") == 0) { + if (!atom->lambda_input_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[iarg] = &DumpCustom::pack_lambda_input; + vtype[iarg] = Dump::DOUBLE; + } else if (strcmp(arg[iarg],"lambda_required") == 0) { + if (!atom->lambda_required_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[iarg] = &DumpCustom::pack_lambda_required; + vtype[iarg] = Dump::INT; + } else if (strcmp(arg[iarg],"e_simple") == 0) { + if (!atom->e_simple_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[iarg] = &DumpCustom::pack_e_simple; + vtype[iarg] = Dump::DOUBLE; + } else if (strcmp(arg[iarg],"e_complex") == 0) { + if (!atom->e_complex_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[iarg] = &DumpCustom::pack_e_complex; + vtype[iarg] = Dump::DOUBLE; + // compute or fix or variable or custom vector/array } else { @@ -2067,6 +2114,13 @@ int DumpCustom::modify_param(int narg, char **arg) else if (strcmp(arg[1],"tqy") == 0) thresh_array[nthresh] = TQY; else if (strcmp(arg[1],"tqz") == 0) thresh_array[nthresh] = TQZ; + // APIP package + else if (strcmp(arg[1],"lambda") == 0) thresh_array[nthresh] = LAMBDA; + else if (strcmp(arg[1],"lambda_input") == 0) thresh_array[nthresh] = LAMBDA_INPUT; + else if (strcmp(arg[1],"lambda_required") == 0) thresh_array[nthresh] = LAMBDA_REQUIRED; + else if (strcmp(arg[1],"e_simple") == 0) thresh_array[nthresh] = ESIMPLE; + else if (strcmp(arg[1],"e_complex") == 0) thresh_array[nthresh] = ECOMPLEX; + // compute or fix or variable or custom vector/array // must grow field2index and argindex arrays, since access is beyond nfield @@ -3448,3 +3502,63 @@ void DumpCustom::pack_tqz_triclinic_general(int n) n += size_one; } } + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_lambda(int n) +{ + double *lambda = atom->lambda; + + for (int i = 0; i < nchoose; i++) { + buf[n] = lambda[clist[i]]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_lambda_input(int n) +{ + double *lambda_input = atom->lambda_input; + + for (int i = 0; i < nchoose; i++) { + buf[n] = lambda_input[clist[i]]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_lambda_required(int n) +{ + int *lambda_required = atom->lambda_required; + + for (int i = 0; i < nchoose; i++) { + buf[n] = lambda_required[clist[i]]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_e_simple(int n) +{ + double *e_simple = atom->e_simple; + + for (int i = 0; i < nchoose; i++) { + buf[n] = e_simple[clist[i]]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_e_complex(int n) +{ + double *e_complex = atom->e_complex; + + for (int i = 0; i < nchoose; i++) { + buf[n] = e_complex[clist[i]]; + n += size_one; + } +} diff --git a/src/dump_custom.h b/src/dump_custom.h index c48d3d3189..f35d3d48df 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -235,6 +235,12 @@ class DumpCustom : public Dump { void pack_tqx_triclinic_general(int); void pack_tqy_triclinic_general(int); void pack_tqz_triclinic_general(int); + + void pack_lambda(int); + void pack_lambda_input(int); + void pack_lambda_required(int); + void pack_e_simple(int); + void pack_e_complex(int); }; } // namespace LAMMPS_NS diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 92aee9c1c9..9be1c3b570 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -141,6 +141,11 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Cannot use fix store/state {} for atom style {}", arg[iarg], atom->get_style()); val.pack_choice = &FixStoreState::pack_q; + } else if (strcmp(arg[iarg],"lambda") == 0) { + if (!atom->lambda_flag) + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_lambda; } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) error->all(FLERR, "Cannot use fix store/state {} for atom style {}", @@ -1269,6 +1274,21 @@ void FixStoreState::pack_q(int n) /* ---------------------------------------------------------------------- */ +void FixStoreState::pack_lambda(int n) +{ + double *lambda = atom->lambda; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) vbuf[n] = lambda[i]; + else vbuf[n] = 0.0; + n += values.size(); + } +} + +/* ---------------------------------------------------------------------- */ + void FixStoreState::pack_mux(int n) { double **mu = atom->mu; diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 15c5471193..a1df48467a 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -106,6 +106,7 @@ class FixStoreState : public Fix { void pack_fy(int); void pack_fz(int); void pack_q(int); + void pack_lambda(int); void pack_mux(int); void pack_muy(int); void pack_muz(int); diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 5972b369c8..1c5afd2393 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -813,6 +813,7 @@ void ReadDump::process_atoms() double **x = atom->x; double **v = atom->v; double *q = atom->q; + double *lambda = atom->lambda; double **f = atom->f; tagint *tag = atom->tag; imageint *image = atom->image; @@ -862,6 +863,9 @@ void ReadDump::process_atoms() case Reader::Q: q[m] = fields[i][ifield]; break; + case Reader::LAMBDA: + lambda[m] = fields[i][ifield]; + break; case Reader::VY: v[m][1] = fields[i][ifield]; break; @@ -977,6 +981,7 @@ void ReadDump::process_atoms() tag = atom->tag; v = atom->v; q = atom->q; + lambda = atom->lambda; image = atom->image; // set atom attributes from other dump file fields @@ -1001,6 +1006,9 @@ void ReadDump::process_atoms() case Reader::Q: q[m] = fields[i][ifield]; break; + case Reader::LAMBDA: + lambda[m] = fields[i][ifield]; + break; case Reader::IX: xbox = static_cast (fields[i][ifield]); break; @@ -1163,6 +1171,8 @@ int ReadDump::fields_and_keywords(int narg, char **arg) if (type < 0) break; if (type == Reader::Q && !atom->q_flag) error->all(FLERR,"Read dump of charge property that isn't supported by atom style"); + if (type == Reader::LAMBDA && !atom->lambda_flag) + error->all(FLERR,"Read dump of lambda property that isn't supported by atom style"); fieldtype[nfield++] = type; iarg++; } @@ -1288,6 +1298,7 @@ int ReadDump::whichtype(char *str) else if (strcmp(str,"vy") == 0) type = Reader::VY; else if (strcmp(str,"vz") == 0) type = Reader::VZ; else if (strcmp(str,"q") == 0) type = Reader::Q; + else if (strcmp(str,"lambda") == 0) type = Reader::LAMBDA; else if (strcmp(str,"ix") == 0) type = Reader::IX; else if (strcmp(str,"iy") == 0) type = Reader::IY; else if (strcmp(str,"iz") == 0) type = Reader::IZ; diff --git a/src/reader.h b/src/reader.h index 1dbd1253df..c82cc736c3 100644 --- a/src/reader.h +++ b/src/reader.h @@ -22,7 +22,7 @@ namespace LAMMPS_NS { class Reader : protected Pointers { public: - enum { ID, TYPE, X, Y, Z, VX, VY, VZ, Q, IX, IY, IZ, FX, FY, FZ }; + enum { ID, TYPE, X, Y, Z, VX, VY, VZ, Q, LAMBDA, IX, IY, IZ, FX, FY, FZ }; enum { UNSET, NOSCALE_NOWRAP, NOSCALE_WRAP, SCALE_NOWRAP, SCALE_WRAP }; Reader(class LAMMPS *); diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 9c3a74f36c..0b9d4e014e 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -413,6 +413,9 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, else if (fieldtype[i] == Q) fieldindex[i] = find_label("q", labels); + else if (fieldtype[i] == LAMBDA) + fieldindex[i] = find_label("lambda", labels); + else if (fieldtype[i] == IX) fieldindex[i] = find_label("ix", labels); else if (fieldtype[i] == IY) diff --git a/src/variable.cpp b/src/variable.cpp index e0c0ae35ee..1a9e8ed658 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -4992,6 +4992,30 @@ void Variable::peratom2global(int flag, char *word, double *vector, int nstride, if (!atom->q_flag) error->one(FLERR,"Variable uses atom property that isn't allocated"); mine = atom->q[index]; + } else if (strcmp(word,"lambda") == 0) { + if (!atom->lambda_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->lambda[index]; + } else if (strcmp(word,"lambda_required") == 0) { + if (!atom->lambda_required_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->lambda_required[index]; + } else if (strcmp(word,"lambda_input") == 0) { + if (!atom->lambda_input_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->lambda_input[index]; + } else if (strcmp(word,"lambda_const") == 0) { + if (!atom->lambda_const_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->lambda_const[index]; + } else if (strcmp(word,"e_simple") == 0) { + if (!atom->e_simple_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->e_simple[index]; + } else if (strcmp(word,"e_complex") == 0) { + if (!atom->e_complex_flag) + error->one(FLERR,"Variable uses atom property that isn't allocated"); + mine = atom->e_complex[index]; } else if (strcmp(word,"x") == 0) mine = atom->x[index][0]; @@ -5087,6 +5111,12 @@ int Variable::is_atom_vector(char *word) if (strcmp(word,"fx") == 0) return 1; if (strcmp(word,"fy") == 0) return 1; if (strcmp(word,"fz") == 0) return 1; + if (strcmp(word,"lambda") == 0) return 1; + if (strcmp(word,"lambda_input") == 0) return 1; + if (strcmp(word,"lambda_required") == 0) return 1; + if (strcmp(word,"lambda_const") == 0) return 1; + if (strcmp(word,"e_simple") == 0) return 1; + if (strcmp(word,"e_complex") == 0) return 1; return 0; } @@ -5155,6 +5185,37 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree error->one(FLERR,"Variable uses atom property 'q' that isn't allocated"); newtree->array = atom->q; newtree->nstride = 1; + } else if (strcmp(word,"lambda") == 0) { + if (!atom->lambda_flag) + error->one(FLERR,"Variable uses atom property 'lambda' that isn't allocated"); + newtree->array = atom->lambda; + newtree->nstride = 1; + } else if (strcmp(word,"lambda_required") == 0) { + if (!atom->lambda_required_flag) + error->one(FLERR,"Variable uses atom property 'lambda_required' that isn't allocated"); + newtree->type = INTARRAY; + newtree->nstride = 1; + newtree->iarray = atom->lambda_required; + } else if (strcmp(word,"lambda_input") == 0) { + if (!atom->lambda_input_flag) + error->one(FLERR,"Variable uses atom property 'lambda_input' that isn't allocated"); + newtree->array = atom->lambda_input; + newtree->nstride = 1; + } else if (strcmp(word,"lambda_const") == 0) { + if (!atom->lambda_const_flag) + error->one(FLERR,"Variable uses atom property 'lambda_const' that isn't allocated"); + newtree->array = atom->lambda_const; + newtree->nstride = 1; + } else if (strcmp(word,"e_simple") == 0) { + if (!atom->e_simple_flag) + error->one(FLERR,"Variable uses atom property 'e_simple' that isn't allocated"); + newtree->array = atom->e_simple; + newtree->nstride = 1; + } else if (strcmp(word,"e_complex") == 0) { + if (!atom->e_complex_flag) + error->one(FLERR,"Variable uses atom property 'e_complex' that isn't allocated"); + newtree->array = atom->e_complex; + newtree->nstride = 1; } else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];